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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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-d18ae7ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-d18ae7ef/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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -300.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.452206 (E_RNA) where: Base-Base interactions energy: -174.830 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.291 local terms energy: -125.331132 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -268.984857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.984857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.984857 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.037 local terms energy: -140.875889 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.422 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: 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -244.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505530 (E_RNA) where: Base-Base interactions energy: -137.468 where: short stacking energy: -65.923 Base-Backbone interact. energy: -1.004 local terms energy: -106.034222 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -189.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042531 (E_RNA) where: Base-Base interactions energy: -85.389 where: short stacking energy: -63.456 Base-Backbone interact. energy: -1.792 local terms energy: -101.861687 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -9.074 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: 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -307.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.930977 (E_RNA) where: Base-Base interactions energy: -170.772 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.856 local terms energy: -136.303474 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -31.604 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: 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -308.734364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734364 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -92.830 Base-Backbone interact. energy: -1.794 local terms energy: -115.441516 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -270.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.910880 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.883 local terms energy: -117.596621 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -276.874528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.874528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.874528 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.998 local terms energy: -111.320174 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -159.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.824785 (E_RNA) where: Base-Base interactions energy: -66.910 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.388 local terms energy: -92.526862 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -296.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.520133 (E_RNA) where: Base-Base interactions energy: -174.337 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.216 local terms energy: -121.967667 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -24.559 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: 6 Temperature: 1.000000 Total energy: -327.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394888 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -101.449 Base-Backbone interact. energy: -1.921 local terms energy: -119.161866 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -335.983761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.983761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.983761 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -101.212 Base-Backbone interact. energy: -1.340 local terms energy: -116.201812 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -269.349595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.349595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.349595 (E_RNA) where: Base-Base interactions energy: -166.868 where: short stacking energy: -81.241 Base-Backbone interact. energy: 0.292 local terms energy: -102.773715 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -14.601 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: 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -189.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.285045 (E_RNA) where: Base-Base interactions energy: -89.524 where: short stacking energy: -59.872 Base-Backbone interact. energy: 2.308 local terms energy: -102.068821 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -4.737 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: 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: -321.153280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.153280 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.850 local terms energy: -114.297379 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -305.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.397914 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -101.468 Base-Backbone interact. energy: -1.884 local terms energy: -115.219470 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -329.948207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.948207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.948207 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -89.920 Base-Backbone interact. energy: -1.642 local terms energy: -116.881990 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -227.375663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.375663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.375663 (E_RNA) where: Base-Base interactions energy: -126.118 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.458 local terms energy: -100.799964 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -195.493105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493105 (E_RNA) where: Base-Base interactions energy: -96.622 where: short stacking energy: -64.072 Base-Backbone interact. energy: -1.039 local terms energy: -97.832503 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -317.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216201 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -89.281 Base-Backbone interact. energy: -1.386 local terms energy: -120.295376 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -23.191 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -346.249905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.249905 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.168 local terms energy: -124.275973 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -288.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570338 (E_RNA) where: Base-Base interactions energy: -169.607 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.601 local terms energy: -118.362769 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -275.724323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724323 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.213 local terms energy: -107.282724 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -197.940020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.940020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.940020 (E_RNA) where: Base-Base interactions energy: -99.779 where: short stacking energy: -60.235 Base-Backbone interact. energy: 0.593 local terms energy: -98.754371 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -366.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.533806 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -128.224 Base-Backbone interact. energy: -1.169 local terms energy: -137.713526 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383462 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.180 local terms energy: -119.768917 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -267.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629861 (E_RNA) where: Base-Base interactions energy: -155.634 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.714 local terms energy: -111.281668 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -278.702231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702231 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -81.849 Base-Backbone interact. energy: 0.191 local terms energy: -120.737449 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -18.206 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: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -293.395833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.395833 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.806 local terms energy: -113.595412 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -26.599 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -251.117738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.117738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117738 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.192 local terms energy: -98.838950 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -15.225 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -198.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.475923 (E_RNA) where: Base-Base interactions energy: -116.638 where: short stacking energy: -69.564 Base-Backbone interact. energy: -1.376 local terms energy: -80.461837 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -13.282 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: 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -394.626116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.626116 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.111 local terms energy: -130.530199 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -310.199196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199196 (E_RNA) where: Base-Base interactions energy: -189.178 where: short stacking energy: -102.095 Base-Backbone interact. energy: -1.591 local terms energy: -119.430993 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -22.833 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -259.782141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.782141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.782141 (E_RNA) where: Base-Base interactions energy: -141.404 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.418 local terms energy: -117.960150 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -15.664 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: 10 Temperature: 1.100000 Total energy: -327.369816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.369816 (E_RNA) where: Base-Base interactions energy: -202.751 where: short stacking energy: -98.773 Base-Backbone interact. energy: 0.745 local terms energy: -125.363543 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -271.411838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.411838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.411838 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.272 local terms energy: -106.530082 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -218.987992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987992 (E_RNA) where: Base-Base interactions energy: -119.973 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.255 local terms energy: -98.760207 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -19.199 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -234.585863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585863 (E_RNA) where: Base-Base interactions energy: -144.927 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.186 local terms energy: -89.472874 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -388.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.399539 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.110 local terms energy: -133.087633 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.928 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -359.377821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377821 (E_RNA) where: Base-Base interactions energy: -231.940 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.498 local terms energy: -126.939609 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -25.697 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -293.630958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.630958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.630958 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.694 local terms energy: -122.752243 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -349.270933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.270933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.270933 (E_RNA) where: Base-Base interactions energy: -234.533 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.023 local terms energy: -114.714763 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -33.590 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: 11 Temperature: 1.100000 Total energy: -260.580079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.580079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.580079 (E_RNA) where: Base-Base interactions energy: -145.784 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.434 local terms energy: -114.362606 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -23.071 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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -294.079942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.079942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.079942 (E_RNA) where: Base-Base interactions energy: -177.024 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.296 local terms energy: -116.759798 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -222.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.810419 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -75.161 Base-Backbone interact. energy: 2.302 local terms energy: -103.212420 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -225.544679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.544679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.544679 (E_RNA) where: Base-Base interactions energy: -122.636 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.436 local terms energy: -102.473316 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -135.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.402281 (E_RNA) where: Base-Base interactions energy: -52.809 where: short stacking energy: -52.967 Base-Backbone interact. energy: 1.200 local terms energy: -83.793114 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -407.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.892719 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.020 local terms energy: -145.414313 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -22.043 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -372.961484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.961484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.961484 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.237 local terms energy: -121.186901 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -386.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439464 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.257 local terms energy: -137.059065 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.081 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -290.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.023214 (E_RNA) where: Base-Base interactions energy: -158.767 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.206 local terms energy: -131.050484 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -23.282 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -316.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755999 (E_RNA) where: Base-Base interactions energy: -199.162 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.242 local terms energy: -117.351719 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -27.423 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -279.463419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.463419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463419 (E_RNA) where: Base-Base interactions energy: -159.171 where: short stacking energy: -93.870 Base-Backbone interact. energy: -1.016 local terms energy: -119.276209 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -23.481 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -243.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.719125 (E_RNA) where: Base-Base interactions energy: -140.539 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.254 local terms energy: -102.925387 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -18.293 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -189.384629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.384629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.384629 (E_RNA) where: Base-Base interactions energy: -108.728 where: short stacking energy: -60.511 Base-Backbone interact. energy: 1.425 local terms energy: -82.081852 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -17.384 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: 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -133.001295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.001295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.001295 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -44.422 Base-Backbone interact. energy: 0.945 local terms energy: -87.467969 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -402.831910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.831910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.831910 (E_RNA) where: Base-Base interactions energy: -280.817 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.169 local terms energy: -121.846081 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -36.639 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: 13 Temperature: 0.950000 Total energy: -412.279617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.279617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.279617 (E_RNA) where: Base-Base interactions energy: -273.822 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.458 local terms energy: -137.999558 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -377.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422701 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -105.082 Base-Backbone interact. energy: 0.305 local terms energy: -133.094747 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -324.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.555020 (E_RNA) where: Base-Base interactions energy: -211.734 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.291 local terms energy: -112.530427 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -260.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.631854 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.647 local terms energy: -119.565248 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -270.766832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.766832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.766832 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.964 local terms energy: -111.098479 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -21.305 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -251.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.936163 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -77.005 Base-Backbone interact. energy: 1.283 local terms energy: -97.246817 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -200.667764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667764 (E_RNA) where: Base-Base interactions energy: -103.453 where: short stacking energy: -68.932 Base-Backbone interact. energy: -0.174 local terms energy: -97.041242 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.640 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: 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -142.032802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.032802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.032802 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.402 local terms energy: -72.672762 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -437.525070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.525070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.525070 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.077 local terms energy: -156.062114 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -389.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.492211 (E_RNA) where: Base-Base interactions energy: -262.443 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.033 local terms energy: -127.016458 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.461 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -360.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.177539 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.408 local terms energy: -136.063798 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -36.162 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -331.497661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.497661 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.478 local terms energy: -113.906809 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -32.691 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -262.192380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.192380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.192380 (E_RNA) where: Base-Base interactions energy: -151.497 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.232 local terms energy: -110.464060 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -232.228106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.228106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.228106 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -86.107 Base-Backbone interact. energy: -0.334 local terms energy: -104.821258 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -4.097 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -227.903493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.903493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903493 (E_RNA) where: Base-Base interactions energy: -127.231 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.085 local terms energy: -100.587523 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -9.805 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -246.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.338372 (E_RNA) where: Base-Base interactions energy: -147.035 where: short stacking energy: -61.503 Base-Backbone interact. energy: -1.022 local terms energy: -98.280575 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -126.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.374987 (E_RNA) where: Base-Base interactions energy: -43.747 where: short stacking energy: -43.665 Base-Backbone interact. energy: 0.144 local terms energy: -82.772175 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 2.191 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: 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: -440.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699983 (E_RNA) where: Base-Base interactions energy: -298.432 where: short stacking energy: -143.502 Base-Backbone interact. energy: 0.108 local terms energy: -142.375893 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -390.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428853 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -136.422 Base-Backbone interact. energy: -1.103 local terms energy: -120.321970 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -345.860128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.860128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860128 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.133 local terms energy: -122.169007 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -363.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.122514 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -115.248 Base-Backbone interact. energy: -1.570 local terms energy: -124.870295 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -31.412 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: 15 Temperature: 1.100000 Total energy: -293.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.829486 (E_RNA) where: Base-Base interactions energy: -171.771 where: short stacking energy: -101.243 Base-Backbone interact. energy: 0.910 local terms energy: -122.967817 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -26.938 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: 15 Temperature: 1.150000 Total energy: -225.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.028231 (E_RNA) where: Base-Base interactions energy: -134.204 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.236 local terms energy: -90.588493 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -11.462 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -238.464292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.464292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.464292 (E_RNA) where: Base-Base interactions energy: -132.670 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.093 local terms energy: -105.700593 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.545 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: 15 Temperature: 1.250000 Total energy: -232.685366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.685366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.685366 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.085 local terms energy: -94.423891 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -11.079 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -144.796789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.796789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.796789 (E_RNA) where: Base-Base interactions energy: -63.582 where: short stacking energy: -56.174 Base-Backbone interact. energy: -0.147 local terms energy: -81.067305 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -0.603 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: 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: -448.213707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.213707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213707 (E_RNA) where: Base-Base interactions energy: -291.885 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.584 local terms energy: -155.744601 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -393.889652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.889652 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -114.060 Base-Backbone interact. energy: -0.697 local terms energy: -151.316155 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -369.271728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271728 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.251 local terms energy: -132.180167 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -356.716158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.716158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.716158 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.569 local terms energy: -128.834786 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.177 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -287.578280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.578280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.578280 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.506 local terms energy: -117.160319 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -260.448921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.448921 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.267 local terms energy: -111.673570 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -13.614 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -259.666537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.666537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.666537 (E_RNA) where: Base-Base interactions energy: -151.785 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.256 local terms energy: -107.626184 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -201.761807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761807 (E_RNA) where: Base-Base interactions energy: -105.350 where: short stacking energy: -55.682 Base-Backbone interact. energy: -0.355 local terms energy: -96.056197 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -125.114081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.114081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.114081 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.854 local terms energy: -84.844239 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: 5.187 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -457.891651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891651 (E_RNA) where: Base-Base interactions energy: -297.843 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.015 local terms energy: -160.033067 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -401.471250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.471250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.471250 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.133 local terms energy: -145.320555 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -388.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485735 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.203 local terms energy: -134.375717 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -368.055334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055334 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -105.447 Base-Backbone interact. energy: 1.287 local terms energy: -115.091610 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -299.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.247019 (E_RNA) where: Base-Base interactions energy: -187.835 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.122 local terms energy: -111.290243 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.205 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -270.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073176 (E_RNA) where: Base-Base interactions energy: -165.660 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.302 local terms energy: -104.111178 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -262.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.090138 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -88.572 Base-Backbone interact. energy: -0.631 local terms energy: -109.412806 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -188.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.195286 (E_RNA) where: Base-Base interactions energy: -105.561 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.009 local terms energy: -82.625339 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -2.835 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: 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: -140.293496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.293496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.293496 (E_RNA) where: Base-Base interactions energy: -62.580 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.174 local terms energy: -77.539051 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -460.006021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.006021 (E_RNA) where: Base-Base interactions energy: -310.494 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.303 local terms energy: -149.208762 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -399.017451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.017451 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -121.771 Base-Backbone interact. energy: 0.333 local terms energy: -145.218945 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -411.738008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.738008 (E_RNA) where: Base-Base interactions energy: -277.794 where: short stacking energy: -118.407 Base-Backbone interact. energy: 0.982 local terms energy: -134.925346 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -16.379 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -380.765912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.765912 (E_RNA) where: Base-Base interactions energy: -242.466 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.013 local terms energy: -138.286799 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.954 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -306.243833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.243833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.243833 (E_RNA) where: Base-Base interactions energy: -187.825 where: short stacking energy: -93.176 Base-Backbone interact. energy: -1.134 local terms energy: -117.285078 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -16.033 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -208.710966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.710966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710966 (E_RNA) where: Base-Base interactions energy: -99.358 where: short stacking energy: -57.718 Base-Backbone interact. energy: -1.512 local terms energy: -107.841251 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -254.280609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.280609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.280609 (E_RNA) where: Base-Base interactions energy: -146.002 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.629 local terms energy: -107.649608 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -17.354 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -176.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.318658 (E_RNA) where: Base-Base interactions energy: -100.651 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.379 local terms energy: -75.288190 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -3.413 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -137.549818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.549818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.549818 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -37.940 Base-Backbone interact. energy: 0.689 local terms energy: -92.623662 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -7.115 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: 18 Temperature: 1.350000 Total energy: -124.564570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.564570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.564570 (E_RNA) where: Base-Base interactions energy: -38.889 where: short stacking energy: -38.653 Base-Backbone interact. energy: -0.575 local terms energy: -85.100857 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -0.612 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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -453.959253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.959253 (E_RNA) where: Base-Base interactions energy: -303.209 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.180 local terms energy: -150.569730 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -44.967 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -414.965081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.965081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.965081 (E_RNA) where: Base-Base interactions energy: -286.228 where: short stacking energy: -128.122 Base-Backbone interact. energy: -0.584 local terms energy: -128.152360 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -372.762746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762746 (E_RNA) where: Base-Base interactions energy: -239.111 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.551 local terms energy: -133.101212 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.761 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -399.112733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.112733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.112733 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.077 local terms energy: -146.640757 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.313 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: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -289.209466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.209466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209466 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.179 local terms energy: -119.110303 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -226.498606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.498606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.498606 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.868 local terms energy: -96.835195 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -14.154 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -223.173872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.173872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.173872 (E_RNA) where: Base-Base interactions energy: -110.946 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.083 local terms energy: -112.145488 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -15.649 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -142.278090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.278090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.278090 (E_RNA) where: Base-Base interactions energy: -55.589 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.246 local terms energy: -86.443676 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -135.497153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.497153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.497153 (E_RNA) where: Base-Base interactions energy: -43.044 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.679 local terms energy: -91.773960 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -5.615 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -140.287719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.287719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.287719 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.115 local terms energy: -78.130553 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -2.754 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -441.946590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.946590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946590 (E_RNA) where: Base-Base interactions energy: -293.155 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.845 local terms energy: -147.947065 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -429.858520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.858520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.858520 (E_RNA) where: Base-Base interactions energy: -298.031 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.223 local terms energy: -131.604351 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.576 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -409.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.198422 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.225 local terms energy: -138.788231 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -342.726480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.726480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.726480 (E_RNA) where: Base-Base interactions energy: -211.195 where: short stacking energy: -111.746 Base-Backbone interact. energy: -0.115 local terms energy: -131.416889 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -285.955626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.955626 (E_RNA) where: Base-Base interactions energy: -173.573 where: short stacking energy: -100.681 Base-Backbone interact. energy: 1.096 local terms energy: -113.478307 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -216.895934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895934 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.914 local terms energy: -90.078152 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -247.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.949140 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.005 local terms energy: -97.370955 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.748 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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -149.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.128073 (E_RNA) where: Base-Base interactions energy: -64.228 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.160 local terms energy: -84.740160 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -149.216182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.216182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.216182 (E_RNA) where: Base-Base interactions energy: -60.814 where: short stacking energy: -41.302 Base-Backbone interact. energy: -0.106 local terms energy: -88.296706 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -124.712175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.712175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.712175 (E_RNA) where: Base-Base interactions energy: -50.824 where: short stacking energy: -36.304 Base-Backbone interact. energy: -0.915 local terms energy: -72.972467 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -444.226221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.226221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226221 (E_RNA) where: Base-Base interactions energy: -307.805 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.649 local terms energy: -135.772717 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -441.711703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.711703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.711703 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.142 local terms energy: -158.165506 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.565 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -420.686061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.686061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.686061 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.095 local terms energy: -138.898878 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -347.226118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226118 (E_RNA) where: Base-Base interactions energy: -216.702 where: short stacking energy: -112.490 Base-Backbone interact. energy: 1.295 local terms energy: -131.818989 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -280.797155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.797155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.797155 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -100.685 Base-Backbone interact. energy: -0.875 local terms energy: -107.101015 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -267.242411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.242411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242411 (E_RNA) where: Base-Base interactions energy: -156.149 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.176 local terms energy: -110.917760 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -22.749 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -230.252827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.252827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.252827 (E_RNA) where: Base-Base interactions energy: -141.051 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.209 local terms energy: -88.992292 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -142.221648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.221648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.221648 (E_RNA) where: Base-Base interactions energy: -60.592 where: short stacking energy: -41.800 Base-Backbone interact. energy: -1.230 local terms energy: -80.399242 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 2.540 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -148.872493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.872493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.872493 (E_RNA) where: Base-Base interactions energy: -56.233 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.128 local terms energy: -92.511522 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.761 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -135.689716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.689716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.689716 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.330 local terms energy: -84.660203 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -456.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034107 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.155 local terms energy: -140.224079 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.792 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -448.107223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.107223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.107223 (E_RNA) where: Base-Base interactions energy: -300.413 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.162 local terms energy: -147.532613 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -411.958596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958596 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.031 local terms energy: -134.153127 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -36.045 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -340.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.678054 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -113.610 Base-Backbone interact. energy: 0.394 local terms energy: -128.593138 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -304.764473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764473 (E_RNA) where: Base-Base interactions energy: -182.251 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.170 local terms energy: -122.343313 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -265.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.271714 (E_RNA) where: Base-Base interactions energy: -150.104 where: short stacking energy: -90.591 Base-Backbone interact. energy: -1.164 local terms energy: -114.004664 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.708 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -217.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.620248 (E_RNA) where: Base-Base interactions energy: -130.364 where: short stacking energy: -73.832 Base-Backbone interact. energy: -0.605 local terms energy: -86.651717 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -149.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.729375 (E_RNA) where: Base-Base interactions energy: -52.798 where: short stacking energy: -48.248 Base-Backbone interact. energy: -0.538 local terms energy: -96.394139 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -4.653 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -141.793613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.793613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793613 (E_RNA) where: Base-Base interactions energy: -43.198 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.401 local terms energy: -98.193918 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -123.177106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.177106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.177106 (E_RNA) where: Base-Base interactions energy: -44.758 where: short stacking energy: -43.130 Base-Backbone interact. energy: 1.205 local terms energy: -79.623383 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -444.716022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.716022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716022 (E_RNA) where: Base-Base interactions energy: -298.740 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.020 local terms energy: -145.956010 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -423.383150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.383150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.383150 (E_RNA) where: Base-Base interactions energy: -286.054 where: short stacking energy: -122.192 Base-Backbone interact. energy: -1.604 local terms energy: -135.725173 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -430.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.471726 (E_RNA) where: Base-Base interactions energy: -294.298 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.980 local terms energy: -135.194118 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -13.577 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -338.235563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235563 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.023 local terms energy: -134.616949 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -284.492739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.492739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.492739 (E_RNA) where: Base-Base interactions energy: -176.269 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.009 local terms energy: -108.215157 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -278.005244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.005244 (E_RNA) where: Base-Base interactions energy: -154.272 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.176 local terms energy: -123.556911 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -190.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987227 (E_RNA) where: Base-Base interactions energy: -92.748 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.484 local terms energy: -97.755590 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -147.607457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.607457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.607457 (E_RNA) where: Base-Base interactions energy: -57.104 where: short stacking energy: -49.937 Base-Backbone interact. energy: -0.467 local terms energy: -90.035726 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -144.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.611475 (E_RNA) where: Base-Base interactions energy: -53.932 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.478 local terms energy: -90.201827 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: 0.222 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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -141.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693996 (E_RNA) where: Base-Base interactions energy: -58.395 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.356 local terms energy: -82.943013 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -3.686 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -441.146993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.146993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.146993 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.773 local terms energy: -143.818025 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -443.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367021 (E_RNA) where: Base-Base interactions energy: -299.107 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.001 local terms energy: -144.258440 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -348.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.723724 (E_RNA) where: Base-Base interactions energy: -223.730 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.152 local terms energy: -124.842548 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.395 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -404.746986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.746986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.746986 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.019 local terms energy: -141.124900 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -284.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.652115 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -80.805 Base-Backbone interact. energy: -1.042 local terms energy: -128.448041 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -22.348 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -253.509293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.509293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.509293 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -67.508 Base-Backbone interact. energy: -1.330 local terms energy: -107.705354 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -8.606 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: 24 Temperature: 1.200000 Total energy: -190.605583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605583 (E_RNA) where: Base-Base interactions energy: -93.546 where: short stacking energy: -59.430 Base-Backbone interact. energy: 2.416 local terms energy: -99.474943 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -8.453 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -214.282452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.282452 (E_RNA) where: Base-Base interactions energy: -105.513 where: short stacking energy: -60.642 Base-Backbone interact. energy: -1.516 local terms energy: -107.253651 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -140.025435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.025435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.025435 (E_RNA) where: Base-Base interactions energy: -43.255 where: short stacking energy: -43.255 Base-Backbone interact. energy: -1.203 local terms energy: -95.567098 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -129.412326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.412326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.412326 (E_RNA) where: Base-Base interactions energy: -57.973 where: short stacking energy: -30.381 Base-Backbone interact. energy: 0.159 local terms energy: -71.597746 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -443.035160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.035160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035160 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -134.543 Base-Backbone interact. energy: -1.884 local terms energy: -144.985960 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -444.610518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.610518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.610518 (E_RNA) where: Base-Base interactions energy: -294.844 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.003 local terms energy: -149.763648 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -376.507455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.507455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.507455 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.012 local terms energy: -144.306983 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -42.839 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -413.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.280754 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.144 local terms energy: -142.190870 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -292.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.604549 (E_RNA) where: Base-Base interactions energy: -164.734 where: short stacking energy: -97.214 Base-Backbone interact. energy: -0.083 local terms energy: -127.787288 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -267.514879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.514879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.514879 (E_RNA) where: Base-Base interactions energy: -160.489 where: short stacking energy: -69.918 Base-Backbone interact. energy: 2.265 local terms energy: -109.291105 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -14.954 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -191.240804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.240804 (E_RNA) where: Base-Base interactions energy: -103.234 where: short stacking energy: -45.388 Base-Backbone interact. energy: -1.935 local terms energy: -86.071733 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -232.952881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952881 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.164 local terms energy: -96.738376 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -148.033912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.033912 (E_RNA) where: Base-Base interactions energy: -58.650 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.240 local terms energy: -89.143612 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -138.073704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.073704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.073704 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.372 local terms energy: -77.408255 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 0.088 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -448.096689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096689 (E_RNA) where: Base-Base interactions energy: -298.001 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.349 local terms energy: -149.746768 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -433.701691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.701691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.701691 (E_RNA) where: Base-Base interactions energy: -285.350 where: short stacking energy: -130.301 Base-Backbone interact. energy: -1.208 local terms energy: -147.144042 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -431.153597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.153597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.153597 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.110 local terms energy: -142.681116 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.796 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -369.933317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.933317 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.004 local terms energy: -133.293700 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -283.705798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.705798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705798 (E_RNA) where: Base-Base interactions energy: -162.627 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.224 local terms energy: -120.855687 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -263.090159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.090159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.090159 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -81.461 Base-Backbone interact. energy: 0.970 local terms energy: -105.702986 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -248.805993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.805993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.805993 (E_RNA) where: Base-Base interactions energy: -127.167 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.034 local terms energy: -121.604805 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -197.252367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.252367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252367 (E_RNA) where: Base-Base interactions energy: -103.743 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.177 local terms energy: -93.332479 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -5.890 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -123.746589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.746589 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.264 local terms energy: -87.690878 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.741 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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -123.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.868067 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -22.924 Base-Backbone interact. energy: -0.260 local terms energy: -76.371785 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: 3.642 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: 27 Temperature: 0.900000 Total energy: -450.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.370523 (E_RNA) where: Base-Base interactions energy: -300.332 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.259 local terms energy: -149.779322 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -440.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.765074 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.194 local terms energy: -151.036294 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -427.166049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.166049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.166049 (E_RNA) where: Base-Base interactions energy: -281.058 where: short stacking energy: -131.297 Base-Backbone interact. energy: -1.034 local terms energy: -145.074828 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.517 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -361.839752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.839752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.839752 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.100 local terms energy: -131.050475 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.539 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -274.161946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.161946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161946 (E_RNA) where: Base-Base interactions energy: -162.534 where: short stacking energy: -82.745 Base-Backbone interact. energy: 1.429 local terms energy: -113.056783 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -19.318 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -270.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.937116 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.196 local terms energy: -109.204672 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -241.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.358657 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.226 local terms energy: -90.590030 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -187.850295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.850295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.850295 (E_RNA) where: Base-Base interactions energy: -103.423 where: short stacking energy: -59.932 Base-Backbone interact. energy: 2.007 local terms energy: -86.434283 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -142.959998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.959998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.959998 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.445 local terms energy: -78.669800 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -137.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.971253 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.083 local terms energy: -70.391223 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -1.669 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -459.240150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240150 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.006 local terms energy: -154.280917 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -428.345543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.345543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345543 (E_RNA) where: Base-Base interactions energy: -294.419 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.430 local terms energy: -133.496120 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.381 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -426.240483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.240483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.240483 (E_RNA) where: Base-Base interactions energy: -284.843 where: short stacking energy: -132.324 Base-Backbone interact. energy: 0.429 local terms energy: -141.826032 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -350.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637427 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.346 local terms energy: -125.518605 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -286.527596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.527596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.527596 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.062 local terms energy: -124.681609 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -260.896883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.896883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.896883 (E_RNA) where: Base-Base interactions energy: -141.972 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.246 local terms energy: -118.679406 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -196.760740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.760740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.760740 (E_RNA) where: Base-Base interactions energy: -99.569 where: short stacking energy: -50.076 Base-Backbone interact. energy: 0.200 local terms energy: -97.391445 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -228.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.460229 (E_RNA) where: Base-Base interactions energy: -132.782 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.135 local terms energy: -95.543462 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -11.175 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -240.319060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.319060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.319060 (E_RNA) where: Base-Base interactions energy: -140.797 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.199 local terms energy: -99.323197 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -128.611909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.611909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.611909 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -47.057 Base-Backbone interact. energy: 4.769 local terms energy: -80.458034 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -444.931758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.931758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931758 (E_RNA) where: Base-Base interactions energy: -288.583 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.276 local terms energy: -156.624381 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -427.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.959685 (E_RNA) where: Base-Base interactions energy: -283.953 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.221 local terms energy: -143.785713 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -436.010462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.010462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.010462 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -132.074 Base-Backbone interact. energy: -0.001 local terms energy: -147.809330 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -340.122394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.122394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.122394 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -113.659 Base-Backbone interact. energy: 3.216 local terms energy: -128.522758 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -281.218697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.218697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.218697 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -100.029 Base-Backbone interact. energy: 0.290 local terms energy: -115.007395 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -234.529061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.529061 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -74.726 Base-Backbone interact. energy: 0.251 local terms energy: -115.643545 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.868 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -271.103547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.103547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103547 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -77.888 Base-Backbone interact. energy: 0.264 local terms energy: -91.686428 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -20.575 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -254.667117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667117 (E_RNA) where: Base-Base interactions energy: -150.194 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.404 local terms energy: -104.069904 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -221.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816860 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.780 local terms energy: -86.517934 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -119.078787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.078787 (E_RNA) where: Base-Base interactions energy: -45.459 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.387 local terms energy: -73.232774 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -4.946 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -445.858219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.858219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.858219 (E_RNA) where: Base-Base interactions energy: -298.472 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.004 local terms energy: -147.382176 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -45.271 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -425.324339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.324339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.324339 (E_RNA) where: Base-Base interactions energy: -280.808 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.122 local terms energy: -144.395108 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -423.386623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386623 (E_RNA) where: Base-Base interactions energy: -280.357 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.900 local terms energy: -142.129712 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.404 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -338.155120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.155120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155120 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -108.897 Base-Backbone interact. energy: -1.008 local terms energy: -118.419126 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -232.260162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.260162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.260162 (E_RNA) where: Base-Base interactions energy: -130.149 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.132 local terms energy: -101.979088 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -263.851156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.851156 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.307 local terms energy: -95.092427 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -269.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.793112 (E_RNA) where: Base-Base interactions energy: -158.190 where: short stacking energy: -89.372 Base-Backbone interact. energy: 0.175 local terms energy: -111.778780 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.522 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -241.069227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.069227 (E_RNA) where: Base-Base interactions energy: -141.711 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.408 local terms energy: -98.950164 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -247.881501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.881501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.881501 (E_RNA) where: Base-Base interactions energy: -138.777 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.400 local terms energy: -108.703961 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -13.615 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -135.638990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.638990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.638990 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -49.793 Base-Backbone interact. energy: 0.015 local terms energy: -70.358920 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -451.671720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.671720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.671720 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.022 local terms energy: -152.872745 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -433.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.340421 (E_RNA) where: Base-Base interactions energy: -286.270 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.060 local terms energy: -147.010900 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -424.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592310 (E_RNA) where: Base-Base interactions energy: -276.668 where: short stacking energy: -131.066 Base-Backbone interact. energy: -1.687 local terms energy: -146.236789 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -40.737 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: 31 Temperature: 1.050000 Total energy: -332.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.690646 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.273 local terms energy: -117.811587 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -249.451150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.451150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451150 (E_RNA) where: Base-Base interactions energy: -138.619 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.470 local terms energy: -110.362202 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -257.862051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.862051 (E_RNA) where: Base-Base interactions energy: -150.361 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.167 local terms energy: -107.333995 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -269.975898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.975898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.975898 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.084 local terms energy: -113.464612 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -23.017 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -258.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453864 (E_RNA) where: Base-Base interactions energy: -146.461 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.328 local terms energy: -111.665387 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -221.885252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.885252 (E_RNA) where: Base-Base interactions energy: -127.205 where: short stacking energy: -63.650 Base-Backbone interact. energy: -0.161 local terms energy: -94.519396 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.341 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -133.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.233825 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -46.394 Base-Backbone interact. energy: -0.807 local terms energy: -77.171450 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -3.705 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: 32 Temperature: 0.900000 Total energy: -443.332451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.332451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332451 (E_RNA) where: Base-Base interactions energy: -297.730 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.175 local terms energy: -145.427548 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -24.640 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -432.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821896 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -143.382 Base-Backbone interact. energy: 0.014 local terms energy: -138.749581 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.557 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -412.755057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.755057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.755057 (E_RNA) where: Base-Base interactions energy: -262.928 where: short stacking energy: -111.762 Base-Backbone interact. energy: -1.997 local terms energy: -147.829231 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -23.063 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -339.907766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.907766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.907766 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.266 local terms energy: -114.061014 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -23.790 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -285.384336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384336 (E_RNA) where: Base-Base interactions energy: -172.610 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.232 local terms energy: -112.541529 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -224.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980500 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.073 local terms energy: -115.337416 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.969 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -266.896427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.896427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.896427 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -81.973 Base-Backbone interact. energy: -1.684 local terms energy: -101.367547 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -12.635 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -241.520019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.520019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.520019 (E_RNA) where: Base-Base interactions energy: -131.325 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.041 local terms energy: -110.154427 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -204.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.841585 (E_RNA) where: Base-Base interactions energy: -106.237 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.104 local terms energy: -98.500749 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -130.345472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.345472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.345472 (E_RNA) where: Base-Base interactions energy: -40.559 where: short stacking energy: -32.084 Base-Backbone interact. energy: 0.106 local terms energy: -89.892398 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -446.063584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.063584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.063584 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.003 local terms energy: -146.590035 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -448.695710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695710 (E_RNA) where: Base-Base interactions energy: -291.525 where: short stacking energy: -145.822 Base-Backbone interact. energy: -1.169 local terms energy: -156.001711 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -418.608594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.608594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.608594 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -125.749 Base-Backbone interact. energy: -1.212 local terms energy: -138.949313 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.217 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -360.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840184 (E_RNA) where: Base-Base interactions energy: -238.825 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.005 local terms energy: -122.009813 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -287.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870626 (E_RNA) where: Base-Base interactions energy: -172.350 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.128 local terms energy: -115.648976 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -21.596 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -235.462755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462755 (E_RNA) where: Base-Base interactions energy: -132.493 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.353 local terms energy: -102.617073 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -251.582760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.582760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.582760 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.274 local terms energy: -88.313511 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -10.739 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -229.598083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.598083 (E_RNA) where: Base-Base interactions energy: -127.969 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.133 local terms energy: -101.495893 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -7.894 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -214.766656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.766656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.766656 (E_RNA) where: Base-Base interactions energy: -126.897 where: short stacking energy: -69.357 Base-Backbone interact. energy: 1.488 local terms energy: -89.357105 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -152.336845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.336845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.336845 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.261 local terms energy: -87.998576 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -447.081028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.081028 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.016 local terms energy: -154.805919 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -438.011987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.011987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.011987 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.001 local terms energy: -144.834514 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -415.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.271355 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.377 local terms energy: -127.066172 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -360.653331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.653331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.653331 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.161 local terms energy: -127.298177 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.297 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -304.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.187313 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -97.056 Base-Backbone interact. energy: -1.153 local terms energy: -100.177280 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -255.306648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.306648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306648 (E_RNA) where: Base-Base interactions energy: -145.790 where: short stacking energy: -80.005 Base-Backbone interact. energy: 2.360 local terms energy: -111.876362 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -224.055101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055101 (E_RNA) where: Base-Base interactions energy: -126.836 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.395 local terms energy: -96.824833 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -10.276 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: 34 Temperature: 1.250000 Total energy: -204.752078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.752078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.752078 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.043 local terms energy: -90.898518 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -4.761 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -229.772456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772456 (E_RNA) where: Base-Base interactions energy: -121.877 where: short stacking energy: -61.991 Base-Backbone interact. energy: -0.282 local terms energy: -107.612815 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -128.860336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.860336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.860336 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -31.242 Base-Backbone interact. energy: -0.707 local terms energy: -90.460044 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -452.503764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.503764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.503764 (E_RNA) where: Base-Base interactions energy: -301.956 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.770 local terms energy: -149.777628 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -417.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.828119 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.443 local terms energy: -130.313654 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -424.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.751709 (E_RNA) where: Base-Base interactions energy: -286.593 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.474 local terms energy: -137.684835 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -354.994795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994795 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -104.081 Base-Backbone interact. energy: -1.670 local terms energy: -120.081947 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -321.983052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983052 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -99.331 Base-Backbone interact. energy: 0.055 local terms energy: -125.172400 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -328.245144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.245144 (E_RNA) where: Base-Base interactions energy: -215.742 where: short stacking energy: -98.323 Base-Backbone interact. energy: -1.084 local terms energy: -111.419011 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -23.208 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: 35 Temperature: 1.200000 Total energy: -244.880144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.880144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.880144 (E_RNA) where: Base-Base interactions energy: -137.938 where: short stacking energy: -69.359 Base-Backbone interact. energy: -0.513 local terms energy: -106.428400 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -230.948695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.948695 (E_RNA) where: Base-Base interactions energy: -131.456 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.241 local terms energy: -99.252024 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -269.326037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326037 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -91.831 Base-Backbone interact. energy: 0.417 local terms energy: -93.637213 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -17.206 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -139.798898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.798898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.798898 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.087 local terms energy: -80.086563 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -447.890705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.890705 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.662 local terms energy: -147.317477 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -425.735745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.735745 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -135.953 Base-Backbone interact. energy: -1.948 local terms energy: -133.955567 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.198 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -433.831207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.831207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.831207 (E_RNA) where: Base-Base interactions energy: -282.923 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.060 local terms energy: -150.848604 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -360.475130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475130 (E_RNA) where: Base-Base interactions energy: -245.034 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.238 local terms energy: -115.203476 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -362.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770038 (E_RNA) where: Base-Base interactions energy: -237.201 where: short stacking energy: -120.624 Base-Backbone interact. energy: 0.746 local terms energy: -126.315471 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -28.527 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -314.602362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.602362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602362 (E_RNA) where: Base-Base interactions energy: -200.789 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.324 local terms energy: -113.488747 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -16.698 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -256.541105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.541105 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.346 local terms energy: -101.217730 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -10.920 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -204.163315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.163315 (E_RNA) where: Base-Base interactions energy: -113.466 where: short stacking energy: -60.107 Base-Backbone interact. energy: 0.156 local terms energy: -90.853816 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -272.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.217679 (E_RNA) where: Base-Base interactions energy: -173.567 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.148 local terms energy: -98.502592 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -15.591 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: 36 Temperature: 1.350000 Total energy: -133.332727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.332727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.332727 (E_RNA) where: Base-Base interactions energy: -51.966 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.487 local terms energy: -80.879575 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -6.207 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -450.072486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.072486 (E_RNA) where: Base-Base interactions energy: -293.827 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.059 local terms energy: -156.187386 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -430.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.158407 (E_RNA) where: Base-Base interactions energy: -283.926 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.055 local terms energy: -146.177490 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -43.819 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -421.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.276253 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -130.935 Base-Backbone interact. energy: 0.653 local terms energy: -142.677429 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -383.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048038 (E_RNA) where: Base-Base interactions energy: -269.865 where: short stacking energy: -117.405 Base-Backbone interact. energy: 0.342 local terms energy: -113.524891 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -354.155691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.155691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.155691 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.908 local terms energy: -121.796036 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -27.771 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -298.735928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.735928 (E_RNA) where: Base-Base interactions energy: -185.557 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.191 local terms energy: -112.987389 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -248.007754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.007754 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -80.207 Base-Backbone interact. energy: 1.677 local terms energy: -99.480861 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.916 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -246.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.991650 (E_RNA) where: Base-Base interactions energy: -142.230 where: short stacking energy: -72.171 Base-Backbone interact. energy: 0.814 local terms energy: -105.575415 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -204.391456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.391456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391456 (E_RNA) where: Base-Base interactions energy: -115.635 where: short stacking energy: -60.685 Base-Backbone interact. energy: 0.602 local terms energy: -89.358779 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -123.928285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.928285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.928285 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.279 local terms energy: -75.518770 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 5.002 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -449.936502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936502 (E_RNA) where: Base-Base interactions energy: -299.486 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.310 local terms energy: -150.140486 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -444.704333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.704333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.704333 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.004 local terms energy: -161.663844 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -44.221 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: 38 Temperature: 1.000000 Total energy: -405.366396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.366396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.366396 (E_RNA) where: Base-Base interactions energy: -269.381 where: short stacking energy: -118.969 Base-Backbone interact. energy: -1.354 local terms energy: -134.631020 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -387.054192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054192 (E_RNA) where: Base-Base interactions energy: -260.234 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.883 local terms energy: -125.937838 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -367.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.350942 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -109.037 Base-Backbone interact. energy: 0.885 local terms energy: -128.442181 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -310.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.923906 (E_RNA) where: Base-Base interactions energy: -192.603 where: short stacking energy: -105.130 Base-Backbone interact. energy: -0.165 local terms energy: -118.155779 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -270.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586786 (E_RNA) where: Base-Base interactions energy: -173.031 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.396 local terms energy: -97.159864 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -240.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649364 (E_RNA) where: Base-Base interactions energy: -152.679 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.857 local terms energy: -87.113584 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -13.290 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -206.984105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.984105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.984105 (E_RNA) where: Base-Base interactions energy: -121.933 where: short stacking energy: -65.365 Base-Backbone interact. energy: -0.618 local terms energy: -84.433485 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -137.054790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.054790 (E_RNA) where: Base-Base interactions energy: -35.526 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.422 local terms energy: -101.106175 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -6.278 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -448.416552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.416552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.416552 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.035 local terms energy: -149.586048 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -451.955057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.955057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955057 (E_RNA) where: Base-Base interactions energy: -299.394 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.272 local terms energy: -152.289243 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -405.609523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.609523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.609523 (E_RNA) where: Base-Base interactions energy: -268.149 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.132 local terms energy: -137.329093 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -411.613159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.613159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.613159 (E_RNA) where: Base-Base interactions energy: -281.370 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.614 local terms energy: -129.629085 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -379.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201491 (E_RNA) where: Base-Base interactions energy: -253.197 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.118 local terms energy: -125.886284 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -28.384 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -334.648867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.648867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.648867 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.088 local terms energy: -120.753260 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -330.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.479938 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.281 local terms energy: -110.353924 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -236.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.931543 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.363 local terms energy: -100.368620 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -239.848984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.848984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.848984 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -72.995 Base-Backbone interact. energy: 2.209 local terms energy: -96.043874 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -11.716 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -129.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821685 (E_RNA) where: Base-Base interactions energy: -45.574 where: short stacking energy: -42.614 Base-Backbone interact. energy: 0.736 local terms energy: -84.983299 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -445.081787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.081787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.081787 (E_RNA) where: Base-Base interactions energy: -298.178 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.004 local terms energy: -146.899973 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -42.458 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -448.085856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.085856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.085856 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.158 local terms energy: -151.053202 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -409.589887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.589887 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -127.981 Base-Backbone interact. energy: 0.135 local terms energy: -130.232113 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.296 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -396.677673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.677673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677673 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.701 local terms energy: -128.030117 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -32.594 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -375.846413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.846413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.846413 (E_RNA) where: Base-Base interactions energy: -250.770 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.165 local terms energy: -124.912167 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -26.734 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -323.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325765 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -103.888 Base-Backbone interact. energy: -1.631 local terms energy: -123.354527 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.830 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -301.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.907252 (E_RNA) where: Base-Base interactions energy: -185.625 where: short stacking energy: -87.501 Base-Backbone interact. energy: 0.490 local terms energy: -116.772067 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -222.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.395994 (E_RNA) where: Base-Base interactions energy: -120.106 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.613 local terms energy: -101.676236 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -241.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.969610 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -68.711 Base-Backbone interact. energy: 1.790 local terms energy: -105.082253 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -8.500 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: 40 Temperature: 1.350000 Total energy: -175.911321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.911321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.911321 (E_RNA) where: Base-Base interactions energy: -86.357 where: short stacking energy: -53.810 Base-Backbone interact. energy: 2.328 local terms energy: -91.882101 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -452.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.443533 (E_RNA) where: Base-Base interactions energy: -295.267 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.004 local terms energy: -157.172237 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -438.087176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.087176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087176 (E_RNA) where: Base-Base interactions energy: -297.910 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.110 local terms energy: -140.067724 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -39.339 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -448.113979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.113979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.113979 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.012 local terms energy: -151.726460 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -381.119414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.119414 (E_RNA) where: Base-Base interactions energy: -254.553 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.190 local terms energy: -126.376773 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -365.757908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.757908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.757908 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.003 local terms energy: -136.816153 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -332.797817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.797817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797817 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.638 local terms energy: -104.700029 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -13.706 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -325.057373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057373 (E_RNA) where: Base-Base interactions energy: -210.567 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.306 local terms energy: -114.183817 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -259.826432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.826432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.826432 (E_RNA) where: Base-Base interactions energy: -162.092 where: short stacking energy: -84.102 Base-Backbone interact. energy: -0.884 local terms energy: -96.850822 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.140 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -233.659963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659963 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -72.376 Base-Backbone interact. energy: -1.258 local terms energy: -93.996246 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -11.433 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -174.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.932765 (E_RNA) where: Base-Base interactions energy: -85.769 where: short stacking energy: -52.228 Base-Backbone interact. energy: 3.629 local terms energy: -92.793120 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -442.336914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.336914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.336914 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -131.294 Base-Backbone interact. energy: 0.200 local terms energy: -152.232360 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -36.939 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -448.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052054 (E_RNA) where: Base-Base interactions energy: -304.895 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.104 local terms energy: -143.053124 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -437.723737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.723737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723737 (E_RNA) where: Base-Base interactions energy: -284.995 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.005 local terms energy: -152.723442 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.982 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -362.156439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.156439 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.013 local terms energy: -110.520554 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -29.648 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -371.210160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210160 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -107.615 Base-Backbone interact. energy: 0.282 local terms energy: -139.057441 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -332.080607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.080607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.080607 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.790 local terms energy: -112.925779 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -24.595 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -326.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.212719 (E_RNA) where: Base-Base interactions energy: -209.913 where: short stacking energy: -97.637 Base-Backbone interact. energy: 0.690 local terms energy: -116.989299 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -253.537217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537217 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -88.803 Base-Backbone interact. energy: 0.675 local terms energy: -91.370092 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -225.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816391 (E_RNA) where: Base-Base interactions energy: -130.859 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.315 local terms energy: -94.641554 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -131.177908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.177908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.177908 (E_RNA) where: Base-Base interactions energy: -55.991 where: short stacking energy: -48.721 Base-Backbone interact. energy: 0.610 local terms energy: -75.796910 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -4.996 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -428.760224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.760224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760224 (E_RNA) where: Base-Base interactions energy: -286.410 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.043 local terms energy: -142.307292 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -440.842193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.842193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.842193 (E_RNA) where: Base-Base interactions energy: -285.635 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.518 local terms energy: -154.689231 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -435.919171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.919171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.919171 (E_RNA) where: Base-Base interactions energy: -289.623 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.053 local terms energy: -146.243935 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -43.750 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -392.234097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.234097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.234097 (E_RNA) where: Base-Base interactions energy: -251.673 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.004 local terms energy: -140.557918 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.524 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -355.700611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.700611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.700611 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.166 local terms energy: -133.777544 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -16.109 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -313.570320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.570320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.570320 (E_RNA) where: Base-Base interactions energy: -202.210 where: short stacking energy: -106.470 Base-Backbone interact. energy: -1.477 local terms energy: -109.883396 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -365.368253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.368253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.368253 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -108.458 Base-Backbone interact. energy: 1.220 local terms energy: -120.474986 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -28.038 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -250.125647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.125647 (E_RNA) where: Base-Base interactions energy: -150.734 where: short stacking energy: -79.111 Base-Backbone interact. energy: 0.016 local terms energy: -99.407680 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -230.320219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320219 (E_RNA) where: Base-Base interactions energy: -120.253 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.812 local terms energy: -109.254635 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -141.772948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.772948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.772948 (E_RNA) where: Base-Base interactions energy: -51.526 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.564 local terms energy: -89.682968 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -1.908 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -441.759587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.759587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.759587 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.430 local terms energy: -144.429757 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -433.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.557631 (E_RNA) where: Base-Base interactions energy: -292.780 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.285 local terms energy: -140.493117 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -382.120738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120738 (E_RNA) where: Base-Base interactions energy: -244.767 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.210 local terms energy: -137.143874 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -419.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.368153 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.019 local terms energy: -141.152227 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -349.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.901520 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.579 local terms energy: -123.345462 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.293 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -326.694758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.694758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.694758 (E_RNA) where: Base-Base interactions energy: -196.951 where: short stacking energy: -105.158 Base-Backbone interact. energy: 0.441 local terms energy: -130.184279 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.885 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -343.190676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190676 (E_RNA) where: Base-Base interactions energy: -243.934 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.215 local terms energy: -99.040849 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -267.844657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.844657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.844657 (E_RNA) where: Base-Base interactions energy: -162.408 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.300 local terms energy: -105.136497 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -19.515 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -200.675739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.675739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675739 (E_RNA) where: Base-Base interactions energy: -111.068 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.649 local terms energy: -88.958454 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -16.027 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: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -171.977216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.977216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.977216 (E_RNA) where: Base-Base interactions energy: -93.378 where: short stacking energy: -44.920 Base-Backbone interact. energy: -0.968 local terms energy: -77.631171 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -440.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.234040 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.387 local terms energy: -158.207714 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -42.850 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: 45 Temperature: 0.950000 Total energy: -391.964733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.964733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964733 (E_RNA) where: Base-Base interactions energy: -256.049 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.225 local terms energy: -135.690683 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -31.463 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -422.493919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.493919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.493919 (E_RNA) where: Base-Base interactions energy: -291.398 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.000 local terms energy: -131.095016 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -421.686785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.686785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686785 (E_RNA) where: Base-Base interactions energy: -277.939 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.032 local terms energy: -143.715635 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -367.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.599941 (E_RNA) where: Base-Base interactions energy: -246.821 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.612 local terms energy: -120.166988 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -25.447 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -365.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121034 (E_RNA) where: Base-Base interactions energy: -245.766 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.845 local terms energy: -118.509793 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -12.101 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -285.705587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.705587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.705587 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -98.274 Base-Backbone interact. energy: 0.247 local terms energy: -109.169855 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -248.215114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.215114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.215114 (E_RNA) where: Base-Base interactions energy: -146.397 where: short stacking energy: -76.673 Base-Backbone interact. energy: 5.920 local terms energy: -107.738472 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -253.036170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.036170 (E_RNA) where: Base-Base interactions energy: -154.069 where: short stacking energy: -81.543 Base-Backbone interact. energy: 0.359 local terms energy: -99.326311 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -180.265526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.265526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.265526 (E_RNA) where: Base-Base interactions energy: -90.890 where: short stacking energy: -47.460 Base-Backbone interact. energy: 0.398 local terms energy: -89.773176 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -447.254909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.254909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254909 (E_RNA) where: Base-Base interactions energy: -295.412 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.010 local terms energy: -151.833736 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -401.856501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.856501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.856501 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.003 local terms energy: -136.205754 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -435.823468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.823468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.823468 (E_RNA) where: Base-Base interactions energy: -301.048 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.006 local terms energy: -134.769622 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -400.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.414272 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.182 local terms energy: -137.594104 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.223 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -366.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.892663 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.909 local terms energy: -122.842316 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -24.614 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -346.233838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233838 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -115.877 Base-Backbone interact. energy: 1.103 local terms energy: -115.811729 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -23.534 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -279.757021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.757021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.757021 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.231 local terms energy: -99.469187 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -256.071390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071390 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -65.158 Base-Backbone interact. energy: 0.321 local terms energy: -111.526361 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -222.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.783295 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -64.675 Base-Backbone interact. energy: 2.101 local terms energy: -95.324999 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -222.672923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.672923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.672923 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.326 local terms energy: -89.605162 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -444.115376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.115376 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.978 local terms energy: -152.741180 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -454.391211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.391211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.391211 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.442 local terms energy: -143.464133 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -396.468198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.468198 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.036 local terms energy: -138.198425 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -414.340765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.340765 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.130 local terms energy: -137.616553 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -392.029472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.029472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029472 (E_RNA) where: Base-Base interactions energy: -270.233 where: short stacking energy: -111.071 Base-Backbone interact. energy: 1.271 local terms energy: -123.067629 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -300.874534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.874534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.874534 (E_RNA) where: Base-Base interactions energy: -183.926 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.528 local terms energy: -116.420689 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -331.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166905 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -86.397 Base-Backbone interact. energy: -1.316 local terms energy: -106.453497 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -11.848 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -231.023444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.023444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023444 (E_RNA) where: Base-Base interactions energy: -121.513 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.371 local terms energy: -109.138968 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -14.493 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -252.502207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502207 (E_RNA) where: Base-Base interactions energy: -150.579 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.326 local terms energy: -101.597576 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -8.012 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: 47 Temperature: 1.350000 Total energy: -169.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106085 (E_RNA) where: Base-Base interactions energy: -85.387 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.841 local terms energy: -82.878245 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -469.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137052 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -139.161 Base-Backbone interact. energy: 0.340 local terms energy: -156.562402 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -43.465 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -440.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495093 (E_RNA) where: Base-Base interactions energy: -293.636 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.936 local terms energy: -145.923452 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -44.101 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -432.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.205764 (E_RNA) where: Base-Base interactions energy: -295.729 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.071 local terms energy: -136.406653 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.734 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -386.988165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.988165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.988165 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.024 local terms energy: -138.524783 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -384.664087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.664087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.664087 (E_RNA) where: Base-Base interactions energy: -257.696 where: short stacking energy: -112.618 Base-Backbone interact. energy: -1.289 local terms energy: -125.679492 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -28.836 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -302.911055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.911055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.911055 (E_RNA) where: Base-Base interactions energy: -192.033 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.610 local terms energy: -110.268450 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -22.521 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -243.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950872 (E_RNA) where: Base-Base interactions energy: -141.718 where: short stacking energy: -59.605 Base-Backbone interact. energy: -0.429 local terms energy: -101.803834 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -325.186180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.186180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.186180 (E_RNA) where: Base-Base interactions energy: -212.031 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.415 local terms energy: -112.740817 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -19.857 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -242.769479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.769479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769479 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -63.267 Base-Backbone interact. energy: -1.263 local terms energy: -96.854270 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -189.394386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.394386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.394386 (E_RNA) where: Base-Base interactions energy: -113.406 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.460 local terms energy: -75.528060 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -10.030 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -461.331383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.331383 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.897 local terms energy: -147.819341 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -436.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.355537 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.954 local terms energy: -150.635473 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -423.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502183 (E_RNA) where: Base-Base interactions energy: -275.715 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.855 local terms energy: -146.932371 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.844 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: 49 Temperature: 1.050000 Total energy: -392.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790968 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -108.311 Base-Backbone interact. energy: 0.258 local terms energy: -136.529278 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -370.756727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.756727 (E_RNA) where: Base-Base interactions energy: -236.036 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.244 local terms energy: -134.476655 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.210 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -270.736970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.736970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.736970 (E_RNA) where: Base-Base interactions energy: -150.251 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.523 local terms energy: -119.962948 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -259.077988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.077988 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -77.521 Base-Backbone interact. energy: 1.351 local terms energy: -100.804879 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -337.010576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.010576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.010576 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -109.430 Base-Backbone interact. energy: -1.024 local terms energy: -127.304572 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -35.902 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -274.033419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.033419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.033419 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.194 local terms energy: -115.147837 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -199.233235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.233235 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -53.951 Base-Backbone interact. energy: 1.320 local terms energy: -88.246078 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -461.069647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.069647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.069647 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.559 local terms energy: -145.356944 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -422.416204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.416204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.416204 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -131.842 Base-Backbone interact. energy: -1.058 local terms energy: -139.547601 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.646 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -427.521138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.521138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.521138 (E_RNA) where: Base-Base interactions energy: -277.546 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.007 local terms energy: -149.967604 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -400.274585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.274585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274585 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.269 local terms energy: -130.708235 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -363.008803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.008803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.008803 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -113.023 Base-Backbone interact. energy: 1.928 local terms energy: -137.203244 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -259.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.624656 (E_RNA) where: Base-Base interactions energy: -152.785 where: short stacking energy: -91.674 Base-Backbone interact. energy: -0.519 local terms energy: -106.319726 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -312.854926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.854926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.854926 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.422 local terms energy: -117.521040 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -265.197687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.197687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.197687 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -78.018 Base-Backbone interact. energy: -1.473 local terms energy: -112.139411 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -257.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.180070 (E_RNA) where: Base-Base interactions energy: -152.073 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.327 local terms energy: -104.779411 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -211.114001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.114001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.114001 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -63.317 Base-Backbone interact. energy: 1.117 local terms energy: -87.451922 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -11.214 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -468.910591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.910591 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -140.336 Base-Backbone interact. energy: -1.470 local terms energy: -147.211354 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -429.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990980 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.623 local terms energy: -142.873759 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -39.808 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -423.553354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.553354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.553354 (E_RNA) where: Base-Base interactions energy: -280.145 where: short stacking energy: -130.515 Base-Backbone interact. energy: -1.274 local terms energy: -142.133492 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -362.151204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.151204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151204 (E_RNA) where: Base-Base interactions energy: -231.463 where: short stacking energy: -118.605 Base-Backbone interact. energy: 0.058 local terms energy: -130.745621 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.942 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -410.040718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.040718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.040718 (E_RNA) where: Base-Base interactions energy: -268.100 where: short stacking energy: -117.253 Base-Backbone interact. energy: -1.073 local terms energy: -140.867269 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -350.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967322 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -91.531 Base-Backbone interact. energy: 1.114 local terms energy: -111.239417 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -19.356 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -254.717591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.717591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.717591 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.874 local terms energy: -95.678489 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -247.599420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.599420 (E_RNA) where: Base-Base interactions energy: -145.176 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.431 local terms energy: -101.992765 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -13.951 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -238.549950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.549950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.549950 (E_RNA) where: Base-Base interactions energy: -140.520 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.043 local terms energy: -97.987076 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -226.660412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660412 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.217 local terms energy: -81.155069 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -468.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134836 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.833 local terms energy: -141.494068 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -436.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909104 (E_RNA) where: Base-Base interactions energy: -300.118 where: short stacking energy: -143.589 Base-Backbone interact. energy: -1.024 local terms energy: -135.767245 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -421.724311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724311 (E_RNA) where: Base-Base interactions energy: -271.088 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.034 local terms energy: -150.601840 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -370.871112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.871112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.871112 (E_RNA) where: Base-Base interactions energy: -240.911 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.456 local terms energy: -129.504597 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -391.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869015 (E_RNA) where: Base-Base interactions energy: -276.155 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.229 local terms energy: -115.484828 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -351.164037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.164037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164037 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -95.471 Base-Backbone interact. energy: -0.703 local terms energy: -111.102084 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -243.213201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213201 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.432 local terms energy: -102.478603 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -15.353 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: 52 Temperature: 1.250000 Total energy: -229.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620248 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -78.339 Base-Backbone interact. energy: 0.161 local terms energy: -96.963152 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -196.685818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.685818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685818 (E_RNA) where: Base-Base interactions energy: -111.611 where: short stacking energy: -46.667 Base-Backbone interact. energy: 0.517 local terms energy: -85.591846 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -201.880538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880538 (E_RNA) where: Base-Base interactions energy: -101.619 where: short stacking energy: -54.410 Base-Backbone interact. energy: 0.736 local terms energy: -100.997995 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -15.891 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -468.723346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723346 (E_RNA) where: Base-Base interactions energy: -313.689 where: short stacking energy: -138.761 Base-Backbone interact. energy: -1.954 local terms energy: -153.080005 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -438.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844401 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -144.193 Base-Backbone interact. energy: 0.232 local terms energy: -141.878120 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.948 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -428.944961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.944961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.944961 (E_RNA) where: Base-Base interactions energy: -284.422 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.048 local terms energy: -144.474819 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -409.094196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.094196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.094196 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.937 local terms energy: -148.440237 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -391.134888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.134888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.134888 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -131.319 Base-Backbone interact. energy: -1.880 local terms energy: -141.506751 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -372.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.243926 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -106.231 Base-Backbone interact. energy: -0.085 local terms energy: -131.066802 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -261.158678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.158678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.158678 (E_RNA) where: Base-Base interactions energy: -153.287 where: short stacking energy: -84.841 Base-Backbone interact. energy: -1.062 local terms energy: -106.809858 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -251.306307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.306307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.306307 (E_RNA) where: Base-Base interactions energy: -138.070 where: short stacking energy: -80.374 Base-Backbone interact. energy: 0.416 local terms energy: -113.652686 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -17.910 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -220.819900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.819900 (E_RNA) where: Base-Base interactions energy: -142.174 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.579 local terms energy: -78.066786 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -12.620 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -172.224416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.224416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.224416 (E_RNA) where: Base-Base interactions energy: -81.258 where: short stacking energy: -51.933 Base-Backbone interact. energy: -0.339 local terms energy: -90.626617 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -7.850 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -460.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.366762 (E_RNA) where: Base-Base interactions energy: -309.792 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.668 local terms energy: -149.906315 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -427.678115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678115 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.022 local terms energy: -145.629092 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.506 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -413.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.161966 (E_RNA) where: Base-Base interactions energy: -279.810 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.120 local terms energy: -133.231485 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -396.097705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.097705 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.310 local terms energy: -131.494125 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -31.947 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -392.170407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.170407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.170407 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.030 local terms energy: -123.223448 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -361.335485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.335485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.335485 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.471 local terms energy: -118.154041 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -37.942 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -252.547702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.547702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.547702 (E_RNA) where: Base-Base interactions energy: -149.580 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.264 local terms energy: -102.703608 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -14.282 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -228.503790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503790 (E_RNA) where: Base-Base interactions energy: -124.212 where: short stacking energy: -69.260 Base-Backbone interact. energy: -0.583 local terms energy: -103.708473 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -210.565033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.565033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.565033 (E_RNA) where: Base-Base interactions energy: -104.462 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.178 local terms energy: -105.924944 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -234.112977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.112977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.112977 (E_RNA) where: Base-Base interactions energy: -133.073 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.505 local terms energy: -100.535237 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -10.718 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -458.770133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.770133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.770133 (E_RNA) where: Base-Base interactions energy: -310.025 where: short stacking energy: -140.696 Base-Backbone interact. energy: 0.316 local terms energy: -149.061147 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -423.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.265202 (E_RNA) where: Base-Base interactions energy: -273.735 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.030 local terms energy: -149.499713 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -407.683730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.683730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.683730 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.019 local terms energy: -141.664428 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -428.129141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.129141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.129141 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -139.075 Base-Backbone interact. energy: 1.901 local terms energy: -144.133201 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -387.108123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108123 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -108.123 Base-Backbone interact. energy: 0.327 local terms energy: -133.805326 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -325.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859905 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.103 local terms energy: -125.287102 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -253.522352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.522352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.522352 (E_RNA) where: Base-Base interactions energy: -138.174 where: short stacking energy: -84.181 Base-Backbone interact. energy: 0.071 local terms energy: -115.419896 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -216.635606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.635606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635606 (E_RNA) where: Base-Base interactions energy: -125.626 where: short stacking energy: -69.018 Base-Backbone interact. energy: -0.506 local terms energy: -90.503690 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -13.640 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -225.000442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.000442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.000442 (E_RNA) where: Base-Base interactions energy: -123.044 where: short stacking energy: -61.520 Base-Backbone interact. energy: -1.141 local terms energy: -100.815213 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -222.552763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.552763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.552763 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.170 local terms energy: -82.764716 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -468.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027040 (E_RNA) where: Base-Base interactions energy: -322.552 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.336 local terms energy: -145.139375 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -436.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.279325 (E_RNA) where: Base-Base interactions energy: -291.367 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.019 local terms energy: -144.893858 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -419.282571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.282571 (E_RNA) where: Base-Base interactions energy: -273.160 where: short stacking energy: -129.214 Base-Backbone interact. energy: -1.155 local terms energy: -144.967357 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -403.082937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.082937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.082937 (E_RNA) where: Base-Base interactions energy: -269.813 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.937 local terms energy: -132.332339 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.806 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -383.128992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.128992 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -112.784 Base-Backbone interact. energy: -3.496 local terms energy: -128.150983 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.995 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -298.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.503223 (E_RNA) where: Base-Base interactions energy: -183.020 where: short stacking energy: -97.669 Base-Backbone interact. energy: -0.826 local terms energy: -114.657029 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -18.007 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -274.925040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.925040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.925040 (E_RNA) where: Base-Base interactions energy: -157.673 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.534 local terms energy: -116.718079 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -236.765243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.765243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.765243 (E_RNA) where: Base-Base interactions energy: -146.980 where: short stacking energy: -62.525 Base-Backbone interact. energy: 0.053 local terms energy: -89.838638 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -227.759829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.759829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.759829 (E_RNA) where: Base-Base interactions energy: -136.191 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.106 local terms energy: -91.462554 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -19.509 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -210.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.365031 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.918 local terms energy: -91.216912 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -462.465105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.465105 (E_RNA) where: Base-Base interactions energy: -314.354 where: short stacking energy: -138.963 Base-Backbone interact. energy: 0.418 local terms energy: -148.529810 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -435.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.147033 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.593 local terms energy: -149.637143 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.057 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -434.445955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.445955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.445955 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.476 local terms energy: -148.303558 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.228 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -416.774121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.774121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.774121 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.920 local terms energy: -145.806149 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -41.886 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -392.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690164 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.060 local terms energy: -123.218121 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -37.338 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: 57 Temperature: 1.150000 Total energy: -288.933336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.933336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.933336 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -100.166 Base-Backbone interact. energy: 0.717 local terms energy: -106.149609 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -261.145220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.145220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.145220 (E_RNA) where: Base-Base interactions energy: -153.731 where: short stacking energy: -72.978 Base-Backbone interact. energy: 1.265 local terms energy: -108.679685 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -224.031539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031539 (E_RNA) where: Base-Base interactions energy: -125.952 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.473 local terms energy: -97.606545 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -225.813593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.813593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.813593 (E_RNA) where: Base-Base interactions energy: -144.611 where: short stacking energy: -60.603 Base-Backbone interact. energy: 1.991 local terms energy: -83.193069 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -164.509515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.509515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.509515 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.599 local terms energy: -82.757351 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: 4.665 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -466.040058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.040058 (E_RNA) where: Base-Base interactions energy: -317.917 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.294 local terms energy: -147.828485 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -41.232 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -434.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202408 (E_RNA) where: Base-Base interactions energy: -292.957 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.817 local terms energy: -140.428427 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -38.738 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -425.630056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.630056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.630056 (E_RNA) where: Base-Base interactions energy: -284.445 where: short stacking energy: -138.531 Base-Backbone interact. energy: 0.593 local terms energy: -141.778785 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.661 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -373.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.426485 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.166 local terms energy: -128.346022 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -412.301987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.301987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.301987 (E_RNA) where: Base-Base interactions energy: -284.032 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.060 local terms energy: -128.210339 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -272.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.326532 (E_RNA) where: Base-Base interactions energy: -170.373 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.581 local terms energy: -101.372815 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -243.717952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.717952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.717952 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -70.440 Base-Backbone interact. energy: -0.253 local terms energy: -94.170479 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -251.857354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.857354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.857354 (E_RNA) where: Base-Base interactions energy: -138.152 where: short stacking energy: -77.326 Base-Backbone interact. energy: -1.838 local terms energy: -111.868190 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -211.644711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644711 (E_RNA) where: Base-Base interactions energy: -121.708 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.345 local terms energy: -89.592315 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -128.654228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.654228 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -48.107 Base-Backbone interact. energy: -0.444 local terms energy: -79.023580 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -462.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884906 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.986 local terms energy: -146.717412 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.437 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -417.056058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.056058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056058 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.011 local terms energy: -139.990377 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -425.725666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.725666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725666 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -131.560 Base-Backbone interact. energy: -0.254 local terms energy: -146.730122 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.311 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -419.484091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.484091 (E_RNA) where: Base-Base interactions energy: -291.446 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.305 local terms energy: -128.343064 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.251 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -381.604474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604474 (E_RNA) where: Base-Base interactions energy: -259.236 where: short stacking energy: -116.562 Base-Backbone interact. energy: 1.668 local terms energy: -124.036897 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.437 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -273.968798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.968798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.968798 (E_RNA) where: Base-Base interactions energy: -171.553 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.363 local terms energy: -102.052361 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -19.243 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -244.379394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.379394 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -76.609 Base-Backbone interact. energy: 0.817 local terms energy: -111.903268 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -17.425 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -224.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.444425 (E_RNA) where: Base-Base interactions energy: -125.951 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.557 local terms energy: -97.936394 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -11.117 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -213.153279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153279 (E_RNA) where: Base-Base interactions energy: -131.809 where: short stacking energy: -59.382 Base-Backbone interact. energy: 0.684 local terms energy: -82.028847 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -6.814 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -169.453382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.453382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.453382 (E_RNA) where: Base-Base interactions energy: -95.424 where: short stacking energy: -52.211 Base-Backbone interact. energy: -0.593 local terms energy: -73.436708 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -4.363 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -459.377122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.377122 (E_RNA) where: Base-Base interactions energy: -311.863 where: short stacking energy: -140.939 Base-Backbone interact. energy: -1.662 local terms energy: -145.852226 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -435.105729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.105729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.105729 (E_RNA) where: Base-Base interactions energy: -296.268 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.238 local terms energy: -138.600594 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -409.028829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.028829 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.047 local terms energy: -137.934204 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -406.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.987718 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.986 local terms energy: -139.349682 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -388.011629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.011629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.011629 (E_RNA) where: Base-Base interactions energy: -257.563 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.005 local terms energy: -130.443543 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.125 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -321.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.466342 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -96.906 Base-Backbone interact. energy: -1.394 local terms energy: -126.901610 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -245.455536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.455536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.455536 (E_RNA) where: Base-Base interactions energy: -135.169 where: short stacking energy: -74.147 Base-Backbone interact. energy: 0.978 local terms energy: -111.264832 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.497 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -219.097571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.097571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.097571 (E_RNA) where: Base-Base interactions energy: -124.866 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.685 local terms energy: -93.546699 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -174.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.101086 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.594 local terms energy: -76.075442 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.968 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -192.467783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.467783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467783 (E_RNA) where: Base-Base interactions energy: -116.529 where: short stacking energy: -56.107 Base-Backbone interact. energy: 0.734 local terms energy: -76.672605 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -459.284048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.284048 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.337 local terms energy: -146.135110 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -39.749 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -425.763144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.763144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763144 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.239 local terms energy: -138.984052 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -420.598338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.598338 (E_RNA) where: Base-Base interactions energy: -277.843 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.440 local terms energy: -142.315358 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -411.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.685995 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -132.324 Base-Backbone interact. energy: 0.483 local terms energy: -143.521264 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -395.317968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.317968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.317968 (E_RNA) where: Base-Base interactions energy: -264.338 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.929 local terms energy: -130.050363 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -317.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721536 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.484 local terms energy: -120.319594 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.943 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -233.881593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.881593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.881593 (E_RNA) where: Base-Base interactions energy: -122.665 where: short stacking energy: -72.679 Base-Backbone interact. energy: -0.308 local terms energy: -110.908551 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -232.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.036850 (E_RNA) where: Base-Base interactions energy: -136.441 where: short stacking energy: -65.446 Base-Backbone interact. energy: 0.289 local terms energy: -95.884240 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -137.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.898542 (E_RNA) where: Base-Base interactions energy: -49.984 where: short stacking energy: -47.645 Base-Backbone interact. energy: 2.273 local terms energy: -90.187797 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -3.686 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -215.454060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.454060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.454060 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -60.936 Base-Backbone interact. energy: 1.391 local terms energy: -106.335482 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -463.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.665183 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -133.891 Base-Backbone interact. energy: -0.492 local terms energy: -145.703870 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -431.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.651717 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -141.720 Base-Backbone interact. energy: -1.889 local terms energy: -139.822990 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -429.174303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.174303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.174303 (E_RNA) where: Base-Base interactions energy: -281.305 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.019 local terms energy: -147.849769 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -399.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636694 (E_RNA) where: Base-Base interactions energy: -270.076 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.127 local terms energy: -129.433277 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -33.689 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -382.377024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.377024 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.185 local terms energy: -123.827471 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -24.061 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: 62 Temperature: 1.150000 Total energy: -318.130421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.130421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130421 (E_RNA) where: Base-Base interactions energy: -201.968 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.099 local terms energy: -116.063804 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -25.187 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -242.571071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.571071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.571071 (E_RNA) where: Base-Base interactions energy: -145.043 where: short stacking energy: -73.229 Base-Backbone interact. energy: -0.761 local terms energy: -96.767060 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -17.862 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -239.623638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.623638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.623638 (E_RNA) where: Base-Base interactions energy: -143.718 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.656 local terms energy: -95.250333 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -6.741 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -208.159502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.159502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.159502 (E_RNA) where: Base-Base interactions energy: -104.146 where: short stacking energy: -61.982 Base-Backbone interact. energy: 0.201 local terms energy: -104.215177 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -135.069972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.069972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.069972 (E_RNA) where: Base-Base interactions energy: -53.534 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.139 local terms energy: -81.397389 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.392 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -463.150053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.150053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150053 (E_RNA) where: Base-Base interactions energy: -321.612 where: short stacking energy: -141.816 Base-Backbone interact. energy: 1.220 local terms energy: -142.757363 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -422.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.743946 (E_RNA) where: Base-Base interactions energy: -279.959 where: short stacking energy: -121.081 Base-Backbone interact. energy: 1.240 local terms energy: -144.025178 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -430.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.655208 (E_RNA) where: Base-Base interactions energy: -282.542 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.872 local terms energy: -147.240620 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -404.453791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.453791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453791 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.163 local terms energy: -128.674985 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -385.289929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289929 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.276 local terms energy: -128.939376 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.196 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -304.141083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141083 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -106.401 Base-Backbone interact. energy: 1.270 local terms energy: -119.090635 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -20.568 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -248.993960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.993960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.993960 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.330 local terms energy: -100.825648 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -20.220 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -207.297389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.297389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.297389 (E_RNA) where: Base-Base interactions energy: -111.591 where: short stacking energy: -59.707 Base-Backbone interact. energy: -0.715 local terms energy: -94.992078 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.549 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -196.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219202 (E_RNA) where: Base-Base interactions energy: -108.586 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.520 local terms energy: -87.112888 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -168.138481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.138481 (E_RNA) where: Base-Base interactions energy: -91.474 where: short stacking energy: -56.156 Base-Backbone interact. energy: 0.402 local terms energy: -77.066292 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -457.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789843 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.219 local terms energy: -144.498153 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -436.344446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.344446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.344446 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.522 local terms energy: -143.789420 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -31.924 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -411.958936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958936 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.282 local terms energy: -135.885451 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -430.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.524019 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -143.684 Base-Backbone interact. energy: 1.574 local terms energy: -134.503699 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -382.526848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.526848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.526848 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.246 local terms energy: -136.150860 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -283.359942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.359942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.359942 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.810 local terms energy: -117.270327 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -18.967 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -295.330269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.330269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.330269 (E_RNA) where: Base-Base interactions energy: -183.209 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.122 local terms energy: -111.999491 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -227.044786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.044786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.044786 (E_RNA) where: Base-Base interactions energy: -112.590 where: short stacking energy: -61.001 Base-Backbone interact. energy: 1.187 local terms energy: -115.642042 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.749 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -200.661185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.661185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.661185 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -68.472 Base-Backbone interact. energy: 0.203 local terms energy: -86.497590 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -154.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.892625 (E_RNA) where: Base-Base interactions energy: -55.617 where: short stacking energy: -40.560 Base-Backbone interact. energy: -0.372 local terms energy: -98.903472 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -5.631 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -460.404101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.404101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.404101 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.340 local terms energy: -151.171676 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -427.362236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.362236 (E_RNA) where: Base-Base interactions energy: -287.751 where: short stacking energy: -139.082 Base-Backbone interact. energy: 5.091 local terms energy: -144.702583 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.374 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -418.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.932970 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.806 local terms energy: -127.160732 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -38.451 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -439.085832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.085832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.085832 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.437 local terms energy: -149.203920 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.142 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -390.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.150577 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.106 local terms energy: -130.275497 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -297.240399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.240399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.240399 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.498 local terms energy: -118.348290 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -274.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.845043 (E_RNA) where: Base-Base interactions energy: -170.050 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.274 local terms energy: -104.520765 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -207.474334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.474334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.474334 (E_RNA) where: Base-Base interactions energy: -118.366 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.198 local terms energy: -88.909644 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -214.103371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.103371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.103371 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.265 local terms energy: -100.860927 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -9.742 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -137.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.801406 (E_RNA) where: Base-Base interactions energy: -51.478 where: short stacking energy: -32.118 Base-Backbone interact. energy: -1.588 local terms energy: -84.735544 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 3.323 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -469.423263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.423263 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.612 local terms energy: -146.641555 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.858 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -419.413997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.413997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.413997 (E_RNA) where: Base-Base interactions energy: -279.264 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.056 local terms energy: -140.093696 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -424.510748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.510748 (E_RNA) where: Base-Base interactions energy: -284.879 where: short stacking energy: -119.790 Base-Backbone interact. energy: 0.244 local terms energy: -139.875779 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -36.362 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -412.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.892412 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.679 local terms energy: -141.240169 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.795 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -397.844231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.844231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.844231 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -124.992 Base-Backbone interact. energy: -0.158 local terms energy: -129.709058 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -320.663961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663961 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -102.002 Base-Backbone interact. energy: 1.171 local terms energy: -124.077815 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -248.941629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.941629 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -70.833 Base-Backbone interact. energy: 0.998 local terms energy: -107.654666 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -10.786 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -234.911229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.911229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.911229 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.282 local terms energy: -85.318438 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -14.566 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -191.956870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.956870 (E_RNA) where: Base-Base interactions energy: -103.773 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.485 local terms energy: -87.699697 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -190.555499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555499 (E_RNA) where: Base-Base interactions energy: -109.993 where: short stacking energy: -54.251 Base-Backbone interact. energy: -1.302 local terms energy: -79.260579 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -2.147 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -464.822434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.822434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822434 (E_RNA) where: Base-Base interactions energy: -317.021 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.500 local terms energy: -147.301472 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -42.716 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -462.776272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.776272 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.207 local terms energy: -143.960772 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -24.473 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -428.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.367122 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.671 local terms energy: -136.741710 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -399.544412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.544412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.544412 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -120.080 Base-Backbone interact. energy: 1.445 local terms energy: -134.511653 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -396.806936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.806936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.806936 (E_RNA) where: Base-Base interactions energy: -259.742 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.365 local terms energy: -136.699853 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -318.053851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053851 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.450 local terms energy: -121.257133 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -22.088 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: 67 Temperature: 1.200000 Total energy: -278.878244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.878244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.878244 (E_RNA) where: Base-Base interactions energy: -172.264 where: short stacking energy: -84.470 Base-Backbone interact. energy: 0.780 local terms energy: -107.393758 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -251.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.653579 (E_RNA) where: Base-Base interactions energy: -153.523 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.184 local terms energy: -97.946648 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -23.320 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -245.669517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.669517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.669517 (E_RNA) where: Base-Base interactions energy: -138.897 where: short stacking energy: -77.957 Base-Backbone interact. energy: 1.489 local terms energy: -108.260607 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -11.343 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -178.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.098389 (E_RNA) where: Base-Base interactions energy: -92.070 where: short stacking energy: -48.483 Base-Backbone interact. energy: 0.281 local terms energy: -86.310051 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -466.126433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.126433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.126433 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -134.591 Base-Backbone interact. energy: 0.551 local terms energy: -149.010165 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.752 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -453.836512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836512 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.076 local terms energy: -149.126318 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -410.323293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.323293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323293 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.334 local terms energy: -139.200661 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -34.083 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -414.922141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.922141 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.075 local terms energy: -132.996456 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.444 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -398.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.146300 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.229 local terms energy: -139.367854 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -331.804237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.804237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.804237 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.071 local terms energy: -123.968725 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -327.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.610978 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.078 local terms energy: -133.838607 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -27.355 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: 68 Temperature: 1.250000 Total energy: -230.677403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.677403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.677403 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.193 local terms energy: -94.836009 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -7.396 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: 68 Temperature: 1.300000 Total energy: -236.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814434 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.173 local terms energy: -97.073943 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -148.933531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.933531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.933531 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -67.668 Base-Backbone interact. energy: 0.989 local terms energy: -80.635875 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -6.413 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -466.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343451 (E_RNA) where: Base-Base interactions energy: -315.224 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.367 local terms energy: -150.751893 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -440.018471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.018471 (E_RNA) where: Base-Base interactions energy: -297.396 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.837 local terms energy: -141.785315 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -414.565260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.565260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.565260 (E_RNA) where: Base-Base interactions energy: -285.414 where: short stacking energy: -126.710 Base-Backbone interact. energy: -1.942 local terms energy: -127.209309 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -31.465 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -419.894577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.894577 (E_RNA) where: Base-Base interactions energy: -291.501 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.341 local terms energy: -128.052551 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -34.094 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -402.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.556529 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -122.253 Base-Backbone interact. energy: 5.079 local terms energy: -140.220296 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -32.675 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -333.200700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200700 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.596 local terms energy: -120.491521 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -348.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.581942 (E_RNA) where: Base-Base interactions energy: -226.106 where: short stacking energy: -102.847 Base-Backbone interact. energy: 0.152 local terms energy: -122.627391 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -245.437319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437319 (E_RNA) where: Base-Base interactions energy: -146.483 where: short stacking energy: -76.346 Base-Backbone interact. energy: 0.050 local terms energy: -99.004203 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -10.439 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -215.329532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.329532 (E_RNA) where: Base-Base interactions energy: -121.607 where: short stacking energy: -65.026 Base-Backbone interact. energy: 0.519 local terms energy: -94.241559 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -129.760995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.760995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.760995 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.393 local terms energy: -93.198823 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -465.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426680 (E_RNA) where: Base-Base interactions energy: -314.632 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.266 local terms energy: -150.528449 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.744 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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -452.571491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.571491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.571491 (E_RNA) where: Base-Base interactions energy: -303.693 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.273 local terms energy: -148.605797 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.763 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -418.856820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.856820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.856820 (E_RNA) where: Base-Base interactions energy: -285.701 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.302 local terms energy: -132.853996 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -410.308356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.308356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.308356 (E_RNA) where: Base-Base interactions energy: -285.675 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.070 local terms energy: -124.563342 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -393.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372948 (E_RNA) where: Base-Base interactions energy: -268.562 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.055 local terms energy: -124.756045 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -309.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.897915 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -78.720 Base-Backbone interact. energy: 0.407 local terms energy: -118.122374 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -384.643373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.643373 (E_RNA) where: Base-Base interactions energy: -250.059 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.027 local terms energy: -134.557143 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.213 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -268.120844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.120844 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.218 local terms energy: -102.213564 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -143.870886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.870886 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.119 local terms energy: -77.250285 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -0.582 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -206.581612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581612 (E_RNA) where: Base-Base interactions energy: -125.415 where: short stacking energy: -54.288 Base-Backbone interact. energy: 0.157 local terms energy: -81.323081 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -460.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.428791 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.407 local terms energy: -145.623502 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.802 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -461.590152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.590152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590152 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.201 local terms energy: -147.666910 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -422.616095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.616095 (E_RNA) where: Base-Base interactions energy: -286.487 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.087 local terms energy: -136.041730 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -403.287036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.287036 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.116 local terms energy: -137.314850 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -401.036300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.036300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.036300 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.160 local terms energy: -120.998176 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -33.938 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -397.047695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.047695 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.012 local terms energy: -132.069794 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -264.694336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694336 (E_RNA) where: Base-Base interactions energy: -171.078 where: short stacking energy: -78.356 Base-Backbone interact. energy: 1.616 local terms energy: -95.232475 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -277.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.013118 (E_RNA) where: Base-Base interactions energy: -161.011 where: short stacking energy: -83.595 Base-Backbone interact. energy: 0.822 local terms energy: -116.823611 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -17.667 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -139.607850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.607850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.607850 (E_RNA) where: Base-Base interactions energy: -71.904 where: short stacking energy: -43.189 Base-Backbone interact. energy: -1.139 local terms energy: -66.564833 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: 1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -214.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.442600 (E_RNA) where: Base-Base interactions energy: -128.573 where: short stacking energy: -45.058 Base-Backbone interact. energy: 0.588 local terms energy: -86.457704 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -469.222618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.222618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.222618 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.402 local terms energy: -144.072642 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -454.961818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961818 (E_RNA) where: Base-Base interactions energy: -307.368 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.229 local terms energy: -147.365231 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -424.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.247320 (E_RNA) where: Base-Base interactions energy: -277.426 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.221 local terms energy: -146.600826 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -426.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611621 (E_RNA) where: Base-Base interactions energy: -277.038 where: short stacking energy: -140.189 Base-Backbone interact. energy: -1.637 local terms energy: -147.936862 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.241 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -416.722317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.722317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.722317 (E_RNA) where: Base-Base interactions energy: -276.006 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.047 local terms energy: -140.669054 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.088 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -374.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018756 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.691 local terms energy: -110.877467 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -18.004 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -299.941574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.941574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.941574 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -91.100 Base-Backbone interact. energy: 0.245 local terms energy: -106.406573 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.020 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -244.586866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.586866 (E_RNA) where: Base-Base interactions energy: -149.228 where: short stacking energy: -80.475 Base-Backbone interact. energy: 0.676 local terms energy: -96.034761 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -9.945 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -229.636969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.636969 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -77.326 Base-Backbone interact. energy: 3.714 local terms energy: -99.700721 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -147.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.811807 (E_RNA) where: Base-Base interactions energy: -49.177 where: short stacking energy: -49.177 Base-Backbone interact. energy: 0.382 local terms energy: -99.017052 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -467.586247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.586247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.586247 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -139.386 Base-Backbone interact. energy: -1.440 local terms energy: -150.481959 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -426.467977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467977 (E_RNA) where: Base-Base interactions energy: -275.653 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.323 local terms energy: -150.491672 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -439.973895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.973895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.973895 (E_RNA) where: Base-Base interactions energy: -291.428 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.474 local terms energy: -148.072074 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -38.363 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: 73 Temperature: 1.050000 Total energy: -423.544167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.544167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.544167 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.092 local terms energy: -132.059118 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.795 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -405.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.572445 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -118.840 Base-Backbone interact. energy: -1.627 local terms energy: -134.762272 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -378.715410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.715410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.715410 (E_RNA) where: Base-Base interactions energy: -255.370 where: short stacking energy: -108.212 Base-Backbone interact. energy: -0.710 local terms energy: -122.634850 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -336.576400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.576400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576400 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -107.659 Base-Backbone interact. energy: -0.072 local terms energy: -123.433266 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -224.949334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.949334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.949334 (E_RNA) where: Base-Base interactions energy: -133.574 where: short stacking energy: -67.873 Base-Backbone interact. energy: -1.150 local terms energy: -90.225719 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.823 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -195.180499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.180499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.180499 (E_RNA) where: Base-Base interactions energy: -102.474 where: short stacking energy: -47.015 Base-Backbone interact. energy: 2.492 local terms energy: -95.197801 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -165.015823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.015823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.015823 (E_RNA) where: Base-Base interactions energy: -83.950 where: short stacking energy: -58.470 Base-Backbone interact. energy: 0.773 local terms energy: -81.838639 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -6.186 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -461.455275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455275 (E_RNA) where: Base-Base interactions energy: -313.003 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.016 local terms energy: -148.435627 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -40.623 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -428.068117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068117 (E_RNA) where: Base-Base interactions energy: -293.845 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.310 local terms energy: -134.533799 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.042 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -445.161171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.161171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.161171 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.647 local terms energy: -148.869849 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -430.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.738649 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.177 local terms energy: -139.190349 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -16.217 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -410.390804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.390804 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -127.547 Base-Backbone interact. energy: 0.353 local terms energy: -134.998397 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -380.597122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.597122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.597122 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.335 local terms energy: -112.981146 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -25.040 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -319.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.261333 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.317 local terms energy: -110.023681 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -242.366059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.366059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.366059 (E_RNA) where: Base-Base interactions energy: -134.218 where: short stacking energy: -72.984 Base-Backbone interact. energy: -0.049 local terms energy: -108.098943 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -231.140943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.140943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.140943 (E_RNA) where: Base-Base interactions energy: -136.870 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.374 local terms energy: -93.896440 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -8.265 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -155.620689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.620689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.620689 (E_RNA) where: Base-Base interactions energy: -74.972 where: short stacking energy: -48.222 Base-Backbone interact. energy: 0.027 local terms energy: -80.676052 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -458.342306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.342306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342306 (E_RNA) where: Base-Base interactions energy: -312.431 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.177 local terms energy: -145.734593 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.857 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -449.623270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.623270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623270 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.044 local terms energy: -154.125044 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -420.557812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.557812 (E_RNA) where: Base-Base interactions energy: -286.758 where: short stacking energy: -123.517 Base-Backbone interact. energy: 1.780 local terms energy: -135.579788 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -430.017779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.017779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017779 (E_RNA) where: Base-Base interactions energy: -284.950 where: short stacking energy: -127.703 Base-Backbone interact. energy: -1.209 local terms energy: -143.858628 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -44.268 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -411.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.448839 (E_RNA) where: Base-Base interactions energy: -278.623 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.864 local terms energy: -131.961882 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -386.463081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.463081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.463081 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -105.533 Base-Backbone interact. energy: 1.359 local terms energy: -123.434082 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.885 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -317.806059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.806059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.806059 (E_RNA) where: Base-Base interactions energy: -217.483 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.822 local terms energy: -99.501307 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -234.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509323 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.835 local terms energy: -99.374152 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -214.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.284877 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -59.982 Base-Backbone interact. energy: 0.117 local terms energy: -89.160277 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.404308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.404308 (E_RNA) where: Base-Base interactions energy: -53.833 where: short stacking energy: -41.048 Base-Backbone interact. energy: -1.219 local terms energy: -77.351515 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -458.266032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266032 (E_RNA) where: Base-Base interactions energy: -307.439 where: short stacking energy: -134.624 Base-Backbone interact. energy: 0.319 local terms energy: -151.145229 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -447.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.971367 (E_RNA) where: Base-Base interactions energy: -296.821 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.258 local terms energy: -150.891484 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -428.011278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.011278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.011278 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.031 local terms energy: -151.015704 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.790 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -405.129623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.129623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129623 (E_RNA) where: Base-Base interactions energy: -270.150 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.238 local terms energy: -134.742006 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -16.674 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -384.211975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.211975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.211975 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.249 local terms energy: -118.360543 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.660 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -389.257512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.257512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257512 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.024 local terms energy: -124.854020 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -285.153213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.153213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.153213 (E_RNA) where: Base-Base interactions energy: -175.702 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.300 local terms energy: -109.151695 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -257.761238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761238 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.692 local terms energy: -87.086459 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -11.265 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -146.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.540673 (E_RNA) where: Base-Base interactions energy: -62.603 where: short stacking energy: -58.162 Base-Backbone interact. energy: 2.107 local terms energy: -86.044690 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -216.819353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.819353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.819353 (E_RNA) where: Base-Base interactions energy: -132.996 where: short stacking energy: -66.163 Base-Backbone interact. energy: 1.147 local terms energy: -84.970355 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -11.149 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -463.827022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.827022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.827022 (E_RNA) where: Base-Base interactions energy: -313.089 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.502 local terms energy: -150.235528 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.680 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -450.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.484129 (E_RNA) where: Base-Base interactions energy: -298.350 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.064 local terms energy: -152.069400 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -413.532632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.532632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.532632 (E_RNA) where: Base-Base interactions energy: -278.277 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.773 local terms energy: -134.482359 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.583 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -370.915560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915560 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -103.665 Base-Backbone interact. energy: -0.407 local terms energy: -120.480534 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -381.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.291127 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.105 local terms energy: -114.646227 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -416.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240210 (E_RNA) where: Base-Base interactions energy: -290.400 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.042 local terms energy: -125.797394 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.884 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -277.537134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.537134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.537134 (E_RNA) where: Base-Base interactions energy: -169.605 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.174 local terms energy: -107.758256 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -219.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.232713 (E_RNA) where: Base-Base interactions energy: -132.471 where: short stacking energy: -55.857 Base-Backbone interact. energy: -0.630 local terms energy: -86.131620 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.970088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.970088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.970088 (E_RNA) where: Base-Base interactions energy: -69.108 where: short stacking energy: -47.950 Base-Backbone interact. energy: 0.866 local terms energy: -74.728412 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -218.896610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.896610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.896610 (E_RNA) where: Base-Base interactions energy: -122.869 where: short stacking energy: -64.772 Base-Backbone interact. energy: 0.335 local terms energy: -96.362967 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -7.721 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -469.700937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.700937 (E_RNA) where: Base-Base interactions energy: -323.487 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.451 local terms energy: -145.763426 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -448.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.573965 (E_RNA) where: Base-Base interactions energy: -297.868 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.093 local terms energy: -150.613350 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -420.069124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.069124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.069124 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.021 local terms energy: -143.017460 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -385.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816679 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.290 local terms energy: -109.948339 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -432.560845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.560845 (E_RNA) where: Base-Base interactions energy: -300.304 where: short stacking energy: -131.742 Base-Backbone interact. energy: -1.091 local terms energy: -131.166138 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -377.415809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.415809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.415809 (E_RNA) where: Base-Base interactions energy: -253.773 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.071 local terms energy: -123.572155 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -286.791240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.791240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.791240 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -81.066 Base-Backbone interact. energy: 0.838 local terms energy: -101.878233 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.791 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -224.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596021 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -62.137 Base-Backbone interact. energy: -0.742 local terms energy: -89.971019 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -225.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.456447 (E_RNA) where: Base-Base interactions energy: -124.686 where: short stacking energy: -64.679 Base-Backbone interact. energy: -0.516 local terms energy: -100.254719 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -3.409 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -152.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.631621 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -63.605 Base-Backbone interact. energy: -0.429 local terms energy: -80.668433 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -471.813105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813105 (E_RNA) where: Base-Base interactions energy: -321.982 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.103 local terms energy: -149.727415 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -449.446244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.446244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.446244 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.090 local terms energy: -150.190208 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -42.650 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -435.819570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.819570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.819570 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.660 local terms energy: -142.028930 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -41.702 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -425.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.945040 (E_RNA) where: Base-Base interactions energy: -288.122 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.293 local terms energy: -137.529884 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.439 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -376.874598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.874598 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.157 local terms energy: -122.459983 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -372.125798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.125798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.125798 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.095 local terms energy: -113.732230 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -292.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.588121 (E_RNA) where: Base-Base interactions energy: -182.088 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.122 local terms energy: -110.377858 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -248.195098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.195098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.195098 (E_RNA) where: Base-Base interactions energy: -152.745 where: short stacking energy: -77.822 Base-Backbone interact. energy: 0.361 local terms energy: -95.811579 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -211.237472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.237472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.237472 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -68.533 Base-Backbone interact. energy: 3.336 local terms energy: -88.790348 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -135.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.449371 (E_RNA) where: Base-Base interactions energy: -49.964 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.964 local terms energy: -84.521476 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -465.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.555228 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.311 local terms energy: -159.506527 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.686 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -457.305479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305479 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.121 local terms energy: -143.661794 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -41.420 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: 80 Temperature: 1.000000 Total energy: -427.983259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.983259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.983259 (E_RNA) where: Base-Base interactions energy: -288.744 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.001 local terms energy: -139.237991 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -424.662393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.662393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.662393 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.021 local terms energy: -132.376357 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -357.365164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.365164 (E_RNA) where: Base-Base interactions energy: -248.704 where: short stacking energy: -99.543 Base-Backbone interact. energy: 0.349 local terms energy: -109.010409 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -357.862233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.862233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.862233 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -95.399 Base-Backbone interact. energy: -1.583 local terms energy: -116.465596 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -278.852164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.852164 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.157 local terms energy: -94.020835 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -23.165 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -238.437741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.437741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.437741 (E_RNA) where: Base-Base interactions energy: -138.689 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.659 local terms energy: -99.089573 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -221.184720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184720 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -49.786 Base-Backbone interact. energy: 0.598 local terms energy: -95.677993 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -164.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283575 (E_RNA) where: Base-Base interactions energy: -73.479 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.452 local terms energy: -90.352962 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -468.001112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001112 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -143.853 Base-Backbone interact. energy: 1.202 local terms energy: -151.220691 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -445.813383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.813383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.813383 (E_RNA) where: Base-Base interactions energy: -307.017 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.210 local terms energy: -138.586414 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -41.575 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -451.964192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.964192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.964192 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.887 local terms energy: -144.579457 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -438.231074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.231074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231074 (E_RNA) where: Base-Base interactions energy: -297.214 where: short stacking energy: -139.665 Base-Backbone interact. energy: 0.375 local terms energy: -141.391942 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -357.384535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.384535 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -100.556 Base-Backbone interact. energy: -0.257 local terms energy: -111.543993 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -357.877005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.877005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.877005 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -93.328 Base-Backbone interact. energy: 1.158 local terms energy: -110.880020 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -332.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.979147 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -100.858 Base-Backbone interact. energy: 0.087 local terms energy: -117.526911 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -244.379478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.379478 (E_RNA) where: Base-Base interactions energy: -134.057 where: short stacking energy: -81.356 Base-Backbone interact. energy: -0.138 local terms energy: -110.184146 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -11.186 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -264.777779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.777779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.777779 (E_RNA) where: Base-Base interactions energy: -139.299 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.350 local terms energy: -125.129083 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -129.460581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460581 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -28.808 Base-Backbone interact. energy: 2.376 local terms energy: -89.647994 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: 5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -458.625988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.625988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625988 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.018 local terms energy: -154.227937 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.544 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -461.998476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998476 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -134.898 Base-Backbone interact. energy: 2.832 local terms energy: -146.595524 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.382 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -437.358430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.358430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.358430 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.074 local terms energy: -146.232919 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.215 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -433.403638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.403638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403638 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.095 local terms energy: -150.813848 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -383.789290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789290 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.291 local terms energy: -123.249273 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -345.394782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.394782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.394782 (E_RNA) where: Base-Base interactions energy: -236.901 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.377 local terms energy: -108.116997 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -345.857825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.857825 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -91.992 Base-Backbone interact. energy: 1.226 local terms energy: -112.538510 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -200.547131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547131 (E_RNA) where: Base-Base interactions energy: -107.999 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.904 local terms energy: -91.643339 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -209.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562513 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -55.061 Base-Backbone interact. energy: -1.069 local terms energy: -82.998421 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -132.794778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794778 (E_RNA) where: Base-Base interactions energy: -53.689 where: short stacking energy: -49.885 Base-Backbone interact. energy: -0.568 local terms energy: -78.538504 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -455.377337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377337 (E_RNA) where: Base-Base interactions energy: -313.562 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.281 local terms energy: -141.534029 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -459.348963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.348963 (E_RNA) where: Base-Base interactions energy: -317.059 where: short stacking energy: -137.174 Base-Backbone interact. energy: 2.092 local terms energy: -144.382209 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -453.836776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836776 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.482 local terms energy: -143.515030 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -17.351 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -419.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410209 (E_RNA) where: Base-Base interactions energy: -285.973 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.207 local terms energy: -133.230111 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -33.195 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -388.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.857453 (E_RNA) where: Base-Base interactions energy: -271.269 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.174 local terms energy: -117.414344 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -349.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708857 (E_RNA) where: Base-Base interactions energy: -229.050 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.144 local terms energy: -120.514199 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -304.134970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.134970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134970 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.439 local terms energy: -108.179061 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -21.641 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -220.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.324090 (E_RNA) where: Base-Base interactions energy: -128.870 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.306 local terms energy: -91.147477 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -4.728 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -220.338825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.338825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338825 (E_RNA) where: Base-Base interactions energy: -138.487 where: short stacking energy: -61.180 Base-Backbone interact. energy: 2.189 local terms energy: -84.040087 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -128.135545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.135545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.135545 (E_RNA) where: Base-Base interactions energy: -54.222 where: short stacking energy: -39.947 Base-Backbone interact. energy: 1.130 local terms energy: -75.043599 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -4.715 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -457.464517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.464517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.464517 (E_RNA) where: Base-Base interactions energy: -311.599 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.784 local terms energy: -145.081736 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.447 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -446.247591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247591 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.085 local terms energy: -137.566877 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -43.118 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -433.382231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.382231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.382231 (E_RNA) where: Base-Base interactions energy: -292.937 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.363 local terms energy: -140.082508 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.666 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -449.125653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.125653 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.752 local terms energy: -146.974387 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -395.174989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.174989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.174989 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.217 local terms energy: -118.699345 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -374.548802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.548802 (E_RNA) where: Base-Base interactions energy: -237.937 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.434 local terms energy: -136.178161 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -246.136528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136528 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -77.901 Base-Backbone interact. energy: -1.191 local terms energy: -86.243856 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -11.789 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -290.998839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.998839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.998839 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -91.410 Base-Backbone interact. energy: -1.136 local terms energy: -107.394644 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -21.333 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -135.357438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357438 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.287 local terms energy: -84.919810 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: 4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -201.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.948290 (E_RNA) where: Base-Base interactions energy: -112.736 where: short stacking energy: -66.874 Base-Backbone interact. energy: 0.481 local terms energy: -89.693674 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -454.622044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.622044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.622044 (E_RNA) where: Base-Base interactions energy: -313.868 where: short stacking energy: -144.585 Base-Backbone interact. energy: 0.546 local terms energy: -141.300788 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -448.013910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013910 (E_RNA) where: Base-Base interactions energy: -311.542 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.037 local terms energy: -136.435179 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -448.954918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.954918 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.053 local terms energy: -144.572924 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -434.766961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.766961 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -131.450 Base-Backbone interact. energy: 0.371 local terms energy: -129.450323 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -372.594638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594638 (E_RNA) where: Base-Base interactions energy: -237.226 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.327 local terms energy: -135.041935 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -366.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433306 (E_RNA) where: Base-Base interactions energy: -243.499 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.889 local terms energy: -122.045440 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -24.667 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: 85 Temperature: 1.200000 Total energy: -248.682856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.682856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.682856 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.310 local terms energy: -111.334744 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -19.657 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -299.773078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.773078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.773078 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -91.251 Base-Backbone interact. energy: 0.389 local terms energy: -104.304124 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -23.715 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -151.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.853057 (E_RNA) where: Base-Base interactions energy: -53.178 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.506 local terms energy: -98.169093 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -195.729259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.729259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.729259 (E_RNA) where: Base-Base interactions energy: -114.603 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.287 local terms energy: -80.839495 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -457.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824425 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.406 local terms energy: -140.521191 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -436.251060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.251060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.251060 (E_RNA) where: Base-Base interactions energy: -294.994 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.219 local terms energy: -141.038031 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -442.889012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.889012 (E_RNA) where: Base-Base interactions energy: -294.824 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.595 local terms energy: -147.469314 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -425.687518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.687518 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -127.696 Base-Backbone interact. energy: 0.604 local terms energy: -136.586877 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.160 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -387.939624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.939624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939624 (E_RNA) where: Base-Base interactions energy: -262.622 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.289 local terms energy: -125.028071 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -26.379 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -379.710054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.710054 (E_RNA) where: Base-Base interactions energy: -254.111 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.432 local terms energy: -125.167519 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -282.360488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360488 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -80.657 Base-Backbone interact. energy: 0.040 local terms energy: -106.680700 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -243.769136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.769136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769136 (E_RNA) where: Base-Base interactions energy: -139.653 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.643 local terms energy: -103.473100 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -204.008642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.008642 (E_RNA) where: Base-Base interactions energy: -108.389 where: short stacking energy: -51.205 Base-Backbone interact. energy: 1.320 local terms energy: -96.940040 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -4.194 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -140.262070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.262070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.262070 (E_RNA) where: Base-Base interactions energy: -56.992 where: short stacking energy: -53.555 Base-Backbone interact. energy: 0.060 local terms energy: -83.330131 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -7.043 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -463.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274412 (E_RNA) where: Base-Base interactions energy: -301.352 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.147 local terms energy: -161.775494 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -449.296671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.296671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.296671 (E_RNA) where: Base-Base interactions energy: -303.489 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.060 local terms energy: -145.748410 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -42.973 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -438.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794554 (E_RNA) where: Base-Base interactions energy: -289.442 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.020 local terms energy: -149.332531 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -410.928502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.928502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.928502 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -114.037 Base-Backbone interact. energy: 0.022 local terms energy: -136.706615 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -390.765401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765401 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.295 local terms energy: -127.533661 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -398.421157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.421157 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.435 local terms energy: -125.116071 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -317.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264081 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.364 local terms energy: -101.737985 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -228.661551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661551 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -71.045 Base-Backbone interact. energy: 1.235 local terms energy: -85.003345 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -206.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762818 (E_RNA) where: Base-Base interactions energy: -119.452 where: short stacking energy: -59.181 Base-Backbone interact. energy: 1.903 local terms energy: -89.213412 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -15.871 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -148.858646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.858646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.858646 (E_RNA) where: Base-Base interactions energy: -61.449 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.165 local terms energy: -87.244279 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.863 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -450.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.068541 (E_RNA) where: Base-Base interactions energy: -304.742 where: short stacking energy: -142.317 Base-Backbone interact. energy: -1.129 local terms energy: -144.197506 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.180 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -452.833190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.833190 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.339 local terms energy: -143.647917 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -460.566464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.566464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.566464 (E_RNA) where: Base-Base interactions energy: -303.586 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.016 local terms energy: -156.964104 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -424.070927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.070927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.070927 (E_RNA) where: Base-Base interactions energy: -287.790 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.658 local terms energy: -135.623013 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -372.237230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.237230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237230 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.086 local terms energy: -117.413138 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -390.618497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.618497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.618497 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -116.151 Base-Backbone interact. energy: -1.449 local terms energy: -134.396259 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -287.211172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.211172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.211172 (E_RNA) where: Base-Base interactions energy: -195.680 where: short stacking energy: -79.941 Base-Backbone interact. energy: -0.027 local terms energy: -91.503612 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -228.051508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.051508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.051508 (E_RNA) where: Base-Base interactions energy: -135.814 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.857 local terms energy: -91.380584 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -226.513286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.513286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.513286 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -82.263 Base-Backbone interact. energy: 4.536 local terms energy: -92.950687 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -134.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.691351 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.368 local terms energy: -69.080626 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -1.317 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -463.734409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.734409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.734409 (E_RNA) where: Base-Base interactions energy: -315.422 where: short stacking energy: -143.166 Base-Backbone interact. energy: 1.270 local terms energy: -149.581973 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -46.164 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -461.628749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.628749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.628749 (E_RNA) where: Base-Base interactions energy: -303.356 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.045 local terms energy: -158.227511 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -448.188979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.188979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.188979 (E_RNA) where: Base-Base interactions energy: -304.642 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.041 local terms energy: -143.506317 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -392.685762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.685762 (E_RNA) where: Base-Base interactions energy: -282.417 where: short stacking energy: -124.911 Base-Backbone interact. energy: 0.724 local terms energy: -110.992700 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -428.218848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.218848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.218848 (E_RNA) where: Base-Base interactions energy: -284.158 where: short stacking energy: -132.165 Base-Backbone interact. energy: 1.090 local terms energy: -145.150920 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -388.938683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.938683 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.440 local terms energy: -139.129648 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -307.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756971 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.913 local terms energy: -119.781854 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -221.774314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.774314 (E_RNA) where: Base-Base interactions energy: -126.355 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.241 local terms energy: -95.178144 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -12.493 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -223.128691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.128691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128691 (E_RNA) where: Base-Base interactions energy: -132.003 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.509 local terms energy: -90.616150 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -132.840062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.840062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.840062 (E_RNA) where: Base-Base interactions energy: -59.802 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.608 local terms energy: -72.429865 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -19.092 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: 90 Temperature: 0.900000 Total energy: -463.352125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.352125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.352125 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.063 local terms energy: -146.828186 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -445.553712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553712 (E_RNA) where: Base-Base interactions energy: -302.106 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.009 local terms energy: -143.438323 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -440.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.052960 (E_RNA) where: Base-Base interactions energy: -302.493 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.101 local terms energy: -137.459347 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -421.356582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.356582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.356582 (E_RNA) where: Base-Base interactions energy: -293.028 where: short stacking energy: -129.923 Base-Backbone interact. energy: 0.609 local terms energy: -128.937810 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -440.282353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.282353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.282353 (E_RNA) where: Base-Base interactions energy: -304.338 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.315 local terms energy: -135.629104 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -367.150553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.150553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.150553 (E_RNA) where: Base-Base interactions energy: -255.862 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.256 local terms energy: -111.032245 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -22.139 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -302.655125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.655125 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.969 local terms energy: -96.208321 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -274.820150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.820150 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -98.790 Base-Backbone interact. energy: -1.207 local terms energy: -107.020321 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -151.241279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.241279 (E_RNA) where: Base-Base interactions energy: -56.245 where: short stacking energy: -44.664 Base-Backbone interact. energy: -0.154 local terms energy: -94.842447 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -218.170401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170401 (E_RNA) where: Base-Base interactions energy: -126.568 where: short stacking energy: -54.469 Base-Backbone interact. energy: 0.406 local terms energy: -92.008948 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -468.237193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.237193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237193 (E_RNA) where: Base-Base interactions energy: -317.141 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.038 local terms energy: -151.057979 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -455.775594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.775594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.775594 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.087 local terms energy: -153.265608 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -25.046 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -445.563516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.563516 (E_RNA) where: Base-Base interactions energy: -302.152 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.203 local terms energy: -143.208688 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.710 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -441.946149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.946149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946149 (E_RNA) where: Base-Base interactions energy: -304.678 where: short stacking energy: -132.316 Base-Backbone interact. energy: 0.579 local terms energy: -137.847057 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -397.172615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.172615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.172615 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.366 local terms energy: -127.862314 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -32.541 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -379.886942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886942 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -113.017 Base-Backbone interact. energy: 0.332 local terms energy: -116.361946 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -24.410 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -304.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.868357 (E_RNA) where: Base-Base interactions energy: -197.737 where: short stacking energy: -93.661 Base-Backbone interact. energy: 0.914 local terms energy: -108.044900 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -259.455649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.455649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.455649 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.104 local terms energy: -103.348561 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -141.006942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.006942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.006942 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -55.082 Base-Backbone interact. energy: -0.349 local terms energy: -85.372246 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -1.206 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -198.991469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.991469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.991469 (E_RNA) where: Base-Base interactions energy: -110.919 where: short stacking energy: -49.532 Base-Backbone interact. energy: 1.244 local terms energy: -89.317011 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -457.429460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.429460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.429460 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -143.898 Base-Backbone interact. energy: 2.582 local terms energy: -139.396872 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.172 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -461.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132063 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.008 local terms energy: -151.487838 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -448.700296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.700296 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.190 local terms energy: -155.018256 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -435.675889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.675889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.675889 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.004 local terms energy: -145.295752 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.758 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -388.710817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710817 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.659 local terms energy: -124.463134 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -386.964182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964182 (E_RNA) where: Base-Base interactions energy: -272.065 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.631 local terms energy: -114.268099 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -246.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.322850 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -58.279 Base-Backbone interact. energy: -0.698 local terms energy: -99.382551 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -265.699472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.699472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.699472 (E_RNA) where: Base-Base interactions energy: -159.916 where: short stacking energy: -83.227 Base-Backbone interact. energy: -0.987 local terms energy: -104.796082 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -12.939 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -209.935161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.935161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.935161 (E_RNA) where: Base-Base interactions energy: -124.674 where: short stacking energy: -64.307 Base-Backbone interact. energy: 1.711 local terms energy: -86.971620 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -7.243 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: 92 Temperature: 1.350000 Total energy: -128.778473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778473 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.565 local terms energy: -86.528592 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -7.098 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -460.901944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901944 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.106 local terms energy: -151.643575 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -457.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.532935 (E_RNA) where: Base-Base interactions energy: -307.729 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.051 local terms energy: -149.854173 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -436.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.348165 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -132.672 Base-Backbone interact. energy: 0.495 local terms energy: -150.530247 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -421.496767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.496767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.496767 (E_RNA) where: Base-Base interactions energy: -285.329 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.034 local terms energy: -136.133599 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -389.001567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.001567 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -112.217 Base-Backbone interact. energy: -1.046 local terms energy: -131.726466 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -387.254451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254451 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.026 local terms energy: -127.335264 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -26.457 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -314.361231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.361231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.361231 (E_RNA) where: Base-Base interactions energy: -194.956 where: short stacking energy: -91.422 Base-Backbone interact. energy: -1.241 local terms energy: -118.163726 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -223.208765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.208765 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.533 local terms energy: -73.883109 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -228.051003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.051003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.051003 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -65.804 Base-Backbone interact. energy: -0.869 local terms energy: -100.325022 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -159.391142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.391142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.391142 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -44.015 Base-Backbone interact. energy: 0.065 local terms energy: -93.420736 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -473.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264605 (E_RNA) where: Base-Base interactions energy: -319.263 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.028 local terms energy: -153.973490 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -450.503517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.503517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503517 (E_RNA) where: Base-Base interactions energy: -305.814 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.597 local terms energy: -144.092453 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.536 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -440.017264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017264 (E_RNA) where: Base-Base interactions energy: -289.305 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.116 local terms energy: -150.596440 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -431.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912301 (E_RNA) where: Base-Base interactions energy: -303.819 where: short stacking energy: -138.146 Base-Backbone interact. energy: 1.596 local terms energy: -129.689341 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.801 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -382.147002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.147002 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.105 local terms energy: -129.307623 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.557 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -373.335002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.335002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.335002 (E_RNA) where: Base-Base interactions energy: -258.987 where: short stacking energy: -105.279 Base-Backbone interact. energy: 0.699 local terms energy: -115.047353 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -26.830 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -282.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.706344 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -83.841 Base-Backbone interact. energy: -1.034 local terms energy: -96.428631 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -236.998279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.998279 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.512 local terms energy: -85.647165 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -220.707562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.707562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.707562 (E_RNA) where: Base-Base interactions energy: -117.602 where: short stacking energy: -56.849 Base-Backbone interact. energy: -0.833 local terms energy: -102.272820 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -9.780 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -132.933513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.933513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.933513 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -39.720 Base-Backbone interact. energy: 0.924 local terms energy: -91.535863 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.068 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -455.152837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.152837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.152837 (E_RNA) where: Base-Base interactions energy: -305.826 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.056 local terms energy: -149.270087 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -40.734 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -447.762231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762231 (E_RNA) where: Base-Base interactions energy: -303.386 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.019 local terms energy: -144.356567 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -40.060 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -447.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.599862 (E_RNA) where: Base-Base interactions energy: -306.335 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.499 local terms energy: -140.765455 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -419.851271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.851271 (E_RNA) where: Base-Base interactions energy: -279.041 where: short stacking energy: -126.668 Base-Backbone interact. energy: 0.028 local terms energy: -140.837938 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -386.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.341658 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.640 local terms energy: -127.461708 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -31.754 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: 95 Temperature: 1.150000 Total energy: -384.507062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507062 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -119.882 Base-Backbone interact. energy: 0.132 local terms energy: -113.757375 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -305.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.713005 (E_RNA) where: Base-Base interactions energy: -194.970 where: short stacking energy: -93.417 Base-Backbone interact. energy: 0.065 local terms energy: -110.807715 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -203.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.742454 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -59.478 Base-Backbone interact. energy: -1.795 local terms energy: -88.949582 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -183.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.977015 (E_RNA) where: Base-Base interactions energy: -96.543 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.549 local terms energy: -86.885436 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -124.718032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.718032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.718032 (E_RNA) where: Base-Base interactions energy: -54.583 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.494 local terms energy: -69.641043 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: 1.699 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: 96 Temperature: 0.900000 Total energy: -449.173113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.173113 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.218 local terms energy: -143.713652 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -458.168749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.168749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168749 (E_RNA) where: Base-Base interactions energy: -309.301 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.009 local terms energy: -148.858490 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -445.114509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.114509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114509 (E_RNA) where: Base-Base interactions energy: -309.458 where: short stacking energy: -139.844 Base-Backbone interact. energy: -1.016 local terms energy: -134.641408 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -440.721233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.721233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.721233 (E_RNA) where: Base-Base interactions energy: -297.132 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.681 local terms energy: -142.907908 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -402.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.447587 (E_RNA) where: Base-Base interactions energy: -271.308 where: short stacking energy: -118.892 Base-Backbone interact. energy: 0.261 local terms energy: -131.400385 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -378.979072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979072 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -106.477 Base-Backbone interact. energy: 1.022 local terms energy: -128.838489 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -265.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574878 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.378 local terms energy: -95.134756 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -225.836775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.836775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.836775 (E_RNA) where: Base-Base interactions energy: -131.741 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.206 local terms energy: -93.889178 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.834 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -136.316114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.316114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.316114 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -44.543 Base-Backbone interact. energy: -0.007 local terms energy: -91.766186 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -149.354249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.354249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.354249 (E_RNA) where: Base-Base interactions energy: -69.200 where: short stacking energy: -50.092 Base-Backbone interact. energy: 1.445 local terms energy: -81.599644 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -460.335143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.335143 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.020 local terms energy: -146.818348 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.097 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -449.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.318038 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.095 local terms energy: -152.715321 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -44.822 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -441.426943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.426943 (E_RNA) where: Base-Base interactions energy: -300.542 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.161 local terms energy: -140.724193 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -44.779 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -441.290850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.290850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.290850 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.782 local terms energy: -138.641419 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -388.081032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.081032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.081032 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.343 local terms energy: -126.023886 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -14.112 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: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -382.127641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.127641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.127641 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -105.055 Base-Backbone interact. energy: 2.614 local terms energy: -124.644079 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -244.504572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.504572 (E_RNA) where: Base-Base interactions energy: -131.443 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.741 local terms energy: -112.320530 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.186 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -231.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336407 (E_RNA) where: Base-Base interactions energy: -134.889 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.776 local terms energy: -95.671324 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -140.824429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.824429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824429 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -45.035 Base-Backbone interact. energy: -1.074 local terms energy: -91.884119 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -127.163553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163553 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -45.572 Base-Backbone interact. energy: 2.064 local terms energy: -79.665540 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -462.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762524 (E_RNA) where: Base-Base interactions energy: -319.574 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.309 local terms energy: -142.879511 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -451.611232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.611232 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.078 local terms energy: -153.674448 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -446.456030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456030 (E_RNA) where: Base-Base interactions energy: -303.420 where: short stacking energy: -133.488 Base-Backbone interact. energy: -0.843 local terms energy: -142.193276 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -423.439056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.439056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.439056 (E_RNA) where: Base-Base interactions energy: -292.970 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.480 local terms energy: -129.989072 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.998 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -418.214805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.214805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.214805 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.073 local terms energy: -133.590150 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.855 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -375.972361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972361 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.261 local terms energy: -120.534372 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -270.317361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.317361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317361 (E_RNA) where: Base-Base interactions energy: -176.734 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.115 local terms energy: -93.468587 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.889 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -228.745041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.745041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.745041 (E_RNA) where: Base-Base interactions energy: -132.246 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.767 local terms energy: -95.732398 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -17.994 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -194.065608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.065608 (E_RNA) where: Base-Base interactions energy: -103.109 where: short stacking energy: -53.181 Base-Backbone interact. energy: 0.775 local terms energy: -91.732024 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -129.812601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.812601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.812601 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.736 local terms energy: -74.699879 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -463.403557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.403557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.403557 (E_RNA) where: Base-Base interactions energy: -313.189 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.762 local terms energy: -149.452210 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -449.237195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.237195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.237195 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.183 local terms energy: -142.131657 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -439.631524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.631524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.631524 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.017 local terms energy: -139.719875 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -41.475 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -434.502022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.502022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.502022 (E_RNA) where: Base-Base interactions energy: -296.345 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.557 local terms energy: -137.600094 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -398.677682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.677682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677682 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.125 local terms energy: -128.658319 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -358.610867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.610867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.610867 (E_RNA) where: Base-Base interactions energy: -244.039 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.609 local terms energy: -113.963463 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -242.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.741188 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.177 local terms energy: -102.722228 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -14.524 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -226.331877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.331877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331877 (E_RNA) where: Base-Base interactions energy: -132.151 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.111 local terms energy: -94.070571 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -196.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.507849 (E_RNA) where: Base-Base interactions energy: -104.865 where: short stacking energy: -64.967 Base-Backbone interact. energy: 0.813 local terms energy: -92.456114 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -144.397133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.397133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.397133 (E_RNA) where: Base-Base interactions energy: -60.095 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.636 local terms energy: -83.666059 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -457.738629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738629 (E_RNA) where: Base-Base interactions energy: -313.031 where: short stacking energy: -137.163 Base-Backbone interact. energy: 0.347 local terms energy: -145.054673 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.384 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -454.161813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161813 (E_RNA) where: Base-Base interactions energy: -306.085 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.052 local terms energy: -148.024580 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -452.490146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.490146 (E_RNA) where: Base-Base interactions energy: -310.182 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.043 local terms energy: -142.265615 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -428.176598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.176598 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.268 local terms energy: -133.969390 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.049 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -374.158265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.158265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158265 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -110.749 Base-Backbone interact. energy: 0.037 local terms energy: -121.960859 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -27.771 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -370.681595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.681595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.681595 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.054 local terms energy: -119.736094 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -251.587564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587564 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -76.968 Base-Backbone interact. energy: -1.252 local terms energy: -92.158670 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.477 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -231.960088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.960088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.960088 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -68.722 Base-Backbone interact. energy: 1.340 local terms energy: -93.092617 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -5.186 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -207.696677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.696677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.696677 (E_RNA) where: Base-Base interactions energy: -110.009 where: short stacking energy: -49.311 Base-Backbone interact. energy: -0.364 local terms energy: -97.323111 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -126.745847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.745847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.745847 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -53.770 Base-Backbone interact. energy: 1.062 local terms energy: -74.638108 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -3.126 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -454.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.942232 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -145.254 Base-Backbone interact. energy: 0.359 local terms energy: -149.904129 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.713 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -454.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511500 (E_RNA) where: Base-Base interactions energy: -309.081 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.020 local terms energy: -145.410812 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -430.714409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.714409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.714409 (E_RNA) where: Base-Base interactions energy: -297.395 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.030 local terms energy: -133.289186 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -421.718183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.718183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.718183 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.783 local terms energy: -132.260664 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -379.189907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189907 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.189 local terms energy: -128.278621 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.356 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -371.561669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.561669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561669 (E_RNA) where: Base-Base interactions energy: -262.329 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.055 local terms energy: -109.177759 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -259.990898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.990898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.990898 (E_RNA) where: Base-Base interactions energy: -160.813 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.329 local terms energy: -98.848408 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -215.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152763 (E_RNA) where: Base-Base interactions energy: -108.085 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.291 local terms energy: -106.777108 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -234.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.845151 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.648 local terms energy: -92.638275 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -131.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.317528 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -36.075 Base-Backbone interact. energy: 0.740 local terms energy: -86.380381 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -469.762018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.762018 (E_RNA) where: Base-Base interactions energy: -322.103 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.130 local terms energy: -147.529029 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -41.250 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -447.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726979 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.025 local terms energy: -151.368188 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -38.256 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: 102 Temperature: 1.000000 Total energy: -441.926972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.926972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.926972 (E_RNA) where: Base-Base interactions energy: -304.500 where: short stacking energy: -138.174 Base-Backbone interact. energy: 1.866 local terms energy: -139.292318 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -42.493 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -424.346330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346330 (E_RNA) where: Base-Base interactions energy: -293.037 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.721 local terms energy: -132.030085 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.351 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -376.787560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.787560 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.615 local terms energy: -108.451156 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -15.526 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -376.445097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.445097 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.306 local terms energy: -119.019912 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -266.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.024222 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.352 local terms energy: -112.879847 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -236.880632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880632 (E_RNA) where: Base-Base interactions energy: -146.314 where: short stacking energy: -76.945 Base-Backbone interact. energy: 0.159 local terms energy: -90.725957 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -221.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.131987 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -81.722 Base-Backbone interact. energy: 0.739 local terms energy: -91.875728 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -132.022077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.022077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.022077 (E_RNA) where: Base-Base interactions energy: -56.134 where: short stacking energy: -43.919 Base-Backbone interact. energy: 0.356 local terms energy: -76.243979 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: 0.472 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -463.769853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.769853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769853 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.017 local terms energy: -142.426051 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -451.918627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.918627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.918627 (E_RNA) where: Base-Base interactions energy: -299.596 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.041 local terms energy: -152.281729 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -454.845616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.845616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.845616 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.042 local terms energy: -140.488236 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -445.414073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.414073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.414073 (E_RNA) where: Base-Base interactions energy: -302.594 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.270 local terms energy: -143.089282 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -368.332865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.332865 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -96.725 Base-Backbone interact. energy: 1.839 local terms energy: -121.440219 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -373.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171882 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.790 local terms energy: -122.212879 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -28.272 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: 103 Temperature: 1.200000 Total energy: -278.498322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498322 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.975 local terms energy: -106.061533 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -237.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.938017 (E_RNA) where: Base-Base interactions energy: -137.332 where: short stacking energy: -84.134 Base-Backbone interact. energy: 0.575 local terms energy: -101.181114 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -20.225 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -231.228447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.228447 (E_RNA) where: Base-Base interactions energy: -130.111 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.155 local terms energy: -100.963101 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -134.791474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.791474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.791474 (E_RNA) where: Base-Base interactions energy: -49.724 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.312 local terms energy: -84.756288 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -5.501 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -468.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203564 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.005 local terms energy: -158.357148 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -443.314097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.314097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.314097 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -137.687 Base-Backbone interact. energy: 0.754 local terms energy: -142.168026 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -444.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.302414 (E_RNA) where: Base-Base interactions energy: -300.517 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.160 local terms energy: -143.624887 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -433.521142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.521142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.521142 (E_RNA) where: Base-Base interactions energy: -290.357 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.521 local terms energy: -142.643985 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -45.635 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -398.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.552596 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.360 local terms energy: -133.061657 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -336.549481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549481 (E_RNA) where: Base-Base interactions energy: -236.364 where: short stacking energy: -93.066 Base-Backbone interact. energy: 2.412 local terms energy: -102.597206 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -16.251 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -274.335931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.335931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335931 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -87.494 Base-Backbone interact. energy: 1.225 local terms energy: -88.855276 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -248.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.549998 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -83.032 Base-Backbone interact. energy: 1.483 local terms energy: -101.960496 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -18.714 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: 104 Temperature: 1.300000 Total energy: -217.600226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.600226 (E_RNA) where: Base-Base interactions energy: -134.697 where: short stacking energy: -70.853 Base-Backbone interact. energy: 0.787 local terms energy: -83.690225 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -125.412573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412573 (E_RNA) where: Base-Base interactions energy: -41.693 where: short stacking energy: -36.864 Base-Backbone interact. energy: 0.390 local terms energy: -84.109881 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -460.926359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926359 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.039 local terms energy: -148.512587 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -41.716 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -450.689128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.689128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.689128 (E_RNA) where: Base-Base interactions energy: -306.917 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.382 local terms energy: -143.389975 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -424.735148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.735148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.735148 (E_RNA) where: Base-Base interactions energy: -287.993 where: short stacking energy: -125.870 Base-Backbone interact. energy: 0.254 local terms energy: -136.996190 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.529 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -440.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.645559 (E_RNA) where: Base-Base interactions energy: -300.081 where: short stacking energy: -141.907 Base-Backbone interact. energy: 0.673 local terms energy: -141.237627 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -390.102836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102836 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.154 local terms energy: -130.911112 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -362.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290784 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -103.188 Base-Backbone interact. energy: 0.275 local terms energy: -102.655442 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -262.474177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.474177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.474177 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -80.824 Base-Backbone interact. energy: -2.549 local terms energy: -101.355572 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -17.152 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: 105 Temperature: 1.250000 Total energy: -247.329354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.329354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.329354 (E_RNA) where: Base-Base interactions energy: -137.150 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.235 local terms energy: -109.944410 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -239.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.931715 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.065 local terms energy: -93.261803 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -19.147 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -137.357999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357999 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -40.028 Base-Backbone interact. energy: 0.752 local terms energy: -70.697267 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: 4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -458.515911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.515911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.515911 (E_RNA) where: Base-Base interactions energy: -310.958 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.259 local terms energy: -147.298576 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -38.310 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -456.738018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.738018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.738018 (E_RNA) where: Base-Base interactions energy: -303.144 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.007 local terms energy: -153.587691 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -422.405565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.405565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.405565 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.578 local terms energy: -155.950026 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -410.720846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720846 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.213 local terms energy: -137.811263 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -32.349 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -376.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.465174 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.984 local terms energy: -116.618007 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.849 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -373.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166825 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -106.929 Base-Backbone interact. energy: 1.097 local terms energy: -117.389794 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -23.655 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -244.940367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.940367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.940367 (E_RNA) where: Base-Base interactions energy: -145.671 where: short stacking energy: -88.968 Base-Backbone interact. energy: 0.049 local terms energy: -99.318243 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -15.930 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -251.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.016293 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -68.472 Base-Backbone interact. energy: -1.091 local terms energy: -93.146489 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -224.050883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.050883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.050883 (E_RNA) where: Base-Base interactions energy: -128.249 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.202 local terms energy: -95.600006 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -141.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.983809 (E_RNA) where: Base-Base interactions energy: -47.186 where: short stacking energy: -37.693 Base-Backbone interact. energy: -1.013 local terms energy: -93.784867 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -2.827 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -452.309828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.309828 (E_RNA) where: Base-Base interactions energy: -305.450 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.264 local terms energy: -146.596081 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -459.409338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409338 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.000 local terms energy: -156.445176 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -409.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.660743 (E_RNA) where: Base-Base interactions energy: -283.289 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.101 local terms energy: -126.270681 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -422.731873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.731873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731873 (E_RNA) where: Base-Base interactions energy: -295.167 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.030 local terms energy: -127.534547 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.586 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -369.058547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.058547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.058547 (E_RNA) where: Base-Base interactions energy: -245.816 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.005 local terms energy: -123.237517 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.834 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -370.725468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.725468 (E_RNA) where: Base-Base interactions energy: -265.638 where: short stacking energy: -100.011 Base-Backbone interact. energy: 4.406 local terms energy: -109.493226 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -20.174 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -276.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.827255 (E_RNA) where: Base-Base interactions energy: -158.584 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.379 local terms energy: -117.864163 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -257.447615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.447615 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.615 local terms energy: -108.837646 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -213.859842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.859842 (E_RNA) where: Base-Base interactions energy: -118.114 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.329 local terms energy: -95.416880 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -13.011 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -136.827153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.827153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.827153 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -35.745 Base-Backbone interact. energy: 0.861 local terms energy: -88.379322 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -3.668 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -458.985294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.985294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.985294 (E_RNA) where: Base-Base interactions energy: -316.218 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.073 local terms energy: -142.694549 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.891 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -460.435131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435131 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.016 local terms energy: -143.609416 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -421.088603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.088603 (E_RNA) where: Base-Base interactions energy: -287.282 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.200 local terms energy: -133.606284 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.274 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: 108 Temperature: 1.050000 Total energy: -412.190904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.190904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.190904 (E_RNA) where: Base-Base interactions energy: -277.127 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.344 local terms energy: -134.720148 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -34.997 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -378.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028892 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.523 local terms energy: -113.094469 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -29.424 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -366.456072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456072 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -98.454 Base-Backbone interact. energy: -0.051 local terms energy: -122.902901 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -26.989 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -274.117625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.117625 (E_RNA) where: Base-Base interactions energy: -160.788 where: short stacking energy: -98.893 Base-Backbone interact. energy: 0.272 local terms energy: -113.601315 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -233.043845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.043845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.043845 (E_RNA) where: Base-Base interactions energy: -141.565 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.553 local terms energy: -90.925755 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -219.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667793 (E_RNA) where: Base-Base interactions energy: -135.094 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.428 local terms energy: -84.146211 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -13.145 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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -132.599655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.599655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.599655 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.075 local terms energy: -79.802190 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -7.638 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -465.609236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.609236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609236 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.047 local terms energy: -151.438308 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -441.838147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.838147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.838147 (E_RNA) where: Base-Base interactions energy: -299.928 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.006 local terms energy: -141.904472 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -414.255450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.255450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.255450 (E_RNA) where: Base-Base interactions energy: -275.919 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.023 local terms energy: -138.314187 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -433.073330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.073330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.073330 (E_RNA) where: Base-Base interactions energy: -286.112 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.408 local terms energy: -146.553436 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -371.826909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.826909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826909 (E_RNA) where: Base-Base interactions energy: -248.364 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.413 local terms energy: -123.050531 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.658 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -363.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010211 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -104.432 Base-Backbone interact. energy: 0.606 local terms energy: -111.913416 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -250.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.568461 (E_RNA) where: Base-Base interactions energy: -159.352 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.933 local terms energy: -90.283924 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -15.748 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -228.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.322520 (E_RNA) where: Base-Base interactions energy: -122.263 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.399 local terms energy: -105.660932 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -223.077479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077479 (E_RNA) where: Base-Base interactions energy: -127.766 where: short stacking energy: -68.700 Base-Backbone interact. energy: 0.480 local terms energy: -95.790959 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -14.978 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -131.692705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.692705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.692705 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.388 local terms energy: -86.967806 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.566 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -455.893293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.893293 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.347 local terms energy: -148.408870 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.847 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -452.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.204883 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.290 local terms energy: -156.861664 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -45.885 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -453.995790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.995790 (E_RNA) where: Base-Base interactions energy: -308.148 where: short stacking energy: -145.522 Base-Backbone interact. energy: 1.471 local terms energy: -147.319339 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -414.701326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.701326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.701326 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.419 local terms energy: -126.349450 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -28.660 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -362.676927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.676927 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -95.985 Base-Backbone interact. energy: 5.535 local terms energy: -108.715923 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -380.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020385 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -107.737 Base-Backbone interact. energy: 0.948 local terms energy: -128.833727 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -260.354183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.354183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.354183 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.105 local terms energy: -117.742566 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -246.191502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.191502 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.273 local terms energy: -89.753801 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -206.275060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.275060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.275060 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -63.159 Base-Backbone interact. energy: -2.009 local terms energy: -83.877114 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -3.511 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -130.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.003805 (E_RNA) where: Base-Base interactions energy: -40.135 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.530 local terms energy: -89.339060 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -459.581551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.581551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581551 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.272 local terms energy: -152.158153 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -449.486933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.486933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.486933 (E_RNA) where: Base-Base interactions energy: -298.133 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.026 local terms energy: -151.328548 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -441.656767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.656767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.656767 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.059 local terms energy: -145.346578 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.786 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -389.825707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825707 (E_RNA) where: Base-Base interactions energy: -266.240 where: short stacking energy: -110.308 Base-Backbone interact. energy: 1.111 local terms energy: -124.696031 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -32.411 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -389.149475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.149475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.149475 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.019 local terms energy: -128.865938 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.979 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -367.990417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.990417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990417 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.225 local terms energy: -123.112439 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -234.432162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432162 (E_RNA) where: Base-Base interactions energy: -140.604 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.580 local terms energy: -93.248383 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.437 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -225.463331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.463331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.463331 (E_RNA) where: Base-Base interactions energy: -131.821 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.253 local terms energy: -93.389228 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -227.956339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.956339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.956339 (E_RNA) where: Base-Base interactions energy: -136.606 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.520 local terms energy: -90.829465 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -130.431457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.431457 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -30.906 Base-Backbone interact. energy: 0.141 local terms energy: -88.913404 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -1.851 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -469.499433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.499433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499433 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.096 local terms energy: -158.775342 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -44.820 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -434.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.519874 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -127.999 Base-Backbone interact. energy: 0.183 local terms energy: -139.926509 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -448.825457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.825457 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -135.303 Base-Backbone interact. energy: 0.378 local terms energy: -141.537782 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -400.779736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.779736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.779736 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.270 local terms energy: -134.027155 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -32.594 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -399.464371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464371 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -123.566 Base-Backbone interact. energy: 0.859 local terms energy: -119.814434 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -31.154 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -364.130489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.130489 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.136 local terms energy: -114.610578 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.200 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -241.284530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.284530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.284530 (E_RNA) where: Base-Base interactions energy: -137.574 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.007 local terms energy: -103.703768 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -246.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.296964 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -74.061 Base-Backbone interact. energy: 1.398 local terms energy: -105.086477 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -14.806 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -240.988700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.988700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.988700 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.491 local terms energy: -79.102118 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.973 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -140.976624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.976624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.976624 (E_RNA) where: Base-Base interactions energy: -66.906 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.072 local terms energy: -73.998641 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -472.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205541 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.006 local terms energy: -156.185903 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -440.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074577 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.055 local terms energy: -137.896369 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.819 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -431.228894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.228894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.228894 (E_RNA) where: Base-Base interactions energy: -289.828 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.785 local terms energy: -140.616236 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -412.480192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.480192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.480192 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -130.183 Base-Backbone interact. energy: -0.313 local terms energy: -136.562998 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -380.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975908 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.562 local terms energy: -120.448046 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -303.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.308405 (E_RNA) where: Base-Base interactions energy: -189.363 where: short stacking energy: -95.220 Base-Backbone interact. energy: 5.806 local terms energy: -119.751461 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -263.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.831439 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.041 local terms energy: -116.157971 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -225.003905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.003905 (E_RNA) where: Base-Base interactions energy: -113.274 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.386 local terms energy: -111.343706 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -234.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.666192 (E_RNA) where: Base-Base interactions energy: -129.466 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.341 local terms energy: -104.859211 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -137.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961949 (E_RNA) where: Base-Base interactions energy: -48.566 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.738 local terms energy: -88.657848 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -5.935 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -458.268011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.268011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.268011 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.225 local terms energy: -151.046500 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.884 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -447.870270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.870270 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.041 local terms energy: -148.959384 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -41.981 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -436.001594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.001594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.001594 (E_RNA) where: Base-Base interactions energy: -295.450 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.356 local terms energy: -140.195354 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -408.222914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.222914 (E_RNA) where: Base-Base interactions energy: -281.247 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.139 local terms energy: -126.836774 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -383.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.162616 (E_RNA) where: Base-Base interactions energy: -264.946 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.383 local terms energy: -117.833577 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -306.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.388308 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -91.563 Base-Backbone interact. energy: 1.031 local terms energy: -112.080885 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -21.232 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: 114 Temperature: 1.200000 Total energy: -256.797838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.797838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.797838 (E_RNA) where: Base-Base interactions energy: -161.762 where: short stacking energy: -85.811 Base-Backbone interact. energy: 1.022 local terms energy: -96.058169 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.771 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -248.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561913 (E_RNA) where: Base-Base interactions energy: -143.548 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.155 local terms energy: -104.859537 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -219.114023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.114023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.114023 (E_RNA) where: Base-Base interactions energy: -119.755 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.945 local terms energy: -98.414366 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -10.626 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -126.969460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.969460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.969460 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -32.688 Base-Backbone interact. energy: 0.114 local terms energy: -73.822129 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: 3.390 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -460.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507730 (E_RNA) where: Base-Base interactions energy: -311.472 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.456 local terms energy: -148.579993 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -44.327 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -448.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.411643 (E_RNA) where: Base-Base interactions energy: -294.164 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.018 local terms energy: -154.229593 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -457.587037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.587037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.587037 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.307744 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.994 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -393.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.860697 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.171 local terms energy: -123.167805 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.879371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.879371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879371 (E_RNA) where: Base-Base interactions energy: -268.999 where: short stacking energy: -118.059 Base-Backbone interact. energy: -3.248 local terms energy: -119.632461 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -268.208818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.208818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.208818 (E_RNA) where: Base-Base interactions energy: -161.217 where: short stacking energy: -75.164 Base-Backbone interact. energy: 0.705 local terms energy: -107.697145 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -14.811 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -296.016895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.016895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.016895 (E_RNA) where: Base-Base interactions energy: -176.561 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.469 local terms energy: -118.986021 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -264.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466285 (E_RNA) where: Base-Base interactions energy: -148.140 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.332 local terms energy: -115.995032 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -211.322898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322898 (E_RNA) where: Base-Base interactions energy: -118.044 where: short stacking energy: -60.555 Base-Backbone interact. energy: 1.107 local terms energy: -94.385659 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -138.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.009233 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.145 local terms energy: -90.875603 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -463.581789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.581789 (E_RNA) where: Base-Base interactions energy: -307.199 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.030 local terms energy: -156.352966 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -452.732770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.732770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732770 (E_RNA) where: Base-Base interactions energy: -306.555 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.018 local terms energy: -146.160535 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.282 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -455.880930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.880930 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.116 local terms energy: -153.461193 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -401.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.348488 (E_RNA) where: Base-Base interactions energy: -270.604 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.152 local terms energy: -130.592189 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -366.178907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.178907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178907 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.124 local terms energy: -113.152862 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -28.148 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -252.230744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.230744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230744 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -70.616 Base-Backbone interact. energy: -0.271 local terms energy: -112.784540 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.426 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -320.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.440591 (E_RNA) where: Base-Base interactions energy: -205.262 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.230 local terms energy: -114.948672 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -23.806 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -188.734124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.734124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.734124 (E_RNA) where: Base-Base interactions energy: -109.025 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.468 local terms energy: -79.240639 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -219.790976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.790976 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -78.787 Base-Backbone interact. energy: 0.263 local terms energy: -85.951054 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -16.965 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -128.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.331842 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -40.482 Base-Backbone interact. energy: 1.250 local terms energy: -68.436918 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -9.560 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -465.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438092 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.034 local terms energy: -143.808008 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -453.965550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965550 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -141.885 Base-Backbone interact. energy: 2.708 local terms energy: -152.823768 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -458.037601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.037601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.037601 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.009 local terms energy: -151.366458 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.900 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -413.390229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.390229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.390229 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.813 local terms energy: -125.112337 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -388.418119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.418119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.418119 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.565 local terms energy: -122.339256 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -318.464276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.464276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464276 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.305 local terms energy: -126.192699 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -293.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.859917 (E_RNA) where: Base-Base interactions energy: -185.473 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.694 local terms energy: -107.692855 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -223.046291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.046291 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -72.431 Base-Backbone interact. energy: -1.731 local terms energy: -92.507999 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -13.219 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -144.769283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.769283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.769283 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.420 local terms energy: -89.369832 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -127.256837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.256837 (E_RNA) where: Base-Base interactions energy: -47.815 where: short stacking energy: -39.850 Base-Backbone interact. energy: 2.458 local terms energy: -81.899825 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.631 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -458.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.674293 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -142.614 Base-Backbone interact. energy: -1.255 local terms energy: -147.315576 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -441.391883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.391883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.391883 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -128.250 Base-Backbone interact. energy: -1.052 local terms energy: -141.914763 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -441.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740687 (E_RNA) where: Base-Base interactions energy: -288.128 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.250 local terms energy: -153.362803 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.238 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -408.857860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.857860 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.137 local terms energy: -137.884319 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -400.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.465693 (E_RNA) where: Base-Base interactions energy: -273.151 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.203 local terms energy: -127.111055 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -360.955887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.955887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.955887 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.818 local terms energy: -118.888426 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -315.496566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.496566 (E_RNA) where: Base-Base interactions energy: -206.492 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.194 local terms energy: -108.810907 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -235.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.025672 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.976 local terms energy: -92.168422 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -17.974 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -146.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.937895 (E_RNA) where: Base-Base interactions energy: -59.178 where: short stacking energy: -59.118 Base-Backbone interact. energy: 1.961 local terms energy: -89.721015 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -141.758969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.758969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.758969 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.729 local terms energy: -90.831327 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -462.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817961 (E_RNA) where: Base-Base interactions energy: -313.869 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.930 local terms energy: -148.018830 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -42.356 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -449.955719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.955719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955719 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.011 local terms energy: -150.978483 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -437.289563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.289563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.289563 (E_RNA) where: Base-Base interactions energy: -290.798 where: short stacking energy: -127.523 Base-Backbone interact. energy: 0.316 local terms energy: -146.807060 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.056 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -401.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.529870 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -116.857 Base-Backbone interact. energy: -1.332 local terms energy: -119.624407 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.016 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -410.065542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.065542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.065542 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.170 local terms energy: -130.333119 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -342.074994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.074994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.074994 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.115 local terms energy: -121.570187 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -326.353483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.353483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.353483 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.447 local terms energy: -114.457912 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -236.541937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.541937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541937 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.246 local terms energy: -108.916111 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -13.089 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: 119 Temperature: 1.300000 Total energy: -150.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.176872 (E_RNA) where: Base-Base interactions energy: -66.134 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.644 local terms energy: -83.399224 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -136.920558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920558 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.348 local terms energy: -88.758716 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -1.812 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -464.820406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.820406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820406 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.268 local terms energy: -150.450275 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -455.691978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.691978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691978 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.174 local terms energy: -149.010474 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -422.520137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.520137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.520137 (E_RNA) where: Base-Base interactions energy: -280.246 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.387 local terms energy: -141.887430 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.654 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: 120 Temperature: 1.050000 Total energy: -425.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719379 (E_RNA) where: Base-Base interactions energy: -286.556 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.006 local terms energy: -139.158106 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.916 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -405.356873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356873 (E_RNA) where: Base-Base interactions energy: -279.166 where: short stacking energy: -121.963 Base-Backbone interact. energy: 1.073 local terms energy: -127.263578 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -326.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230220 (E_RNA) where: Base-Base interactions energy: -205.116 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.066 local terms energy: -121.047777 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -26.505 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -307.145965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145965 (E_RNA) where: Base-Base interactions energy: -201.576 where: short stacking energy: -77.617 Base-Backbone interact. energy: 0.233 local terms energy: -105.802930 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -252.597100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.597100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.597100 (E_RNA) where: Base-Base interactions energy: -158.750 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.212 local terms energy: -93.635348 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -132.107875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107875 (E_RNA) where: Base-Base interactions energy: -49.320 where: short stacking energy: -37.041 Base-Backbone interact. energy: 0.763 local terms energy: -83.550536 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -132.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.208558 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -24.221 Base-Backbone interact. energy: 0.347 local terms energy: -79.468500 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -468.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.125803 (E_RNA) where: Base-Base interactions energy: -318.764 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.387 local terms energy: -148.974950 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -459.774098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.774098 (E_RNA) where: Base-Base interactions energy: -301.748 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.011 local terms energy: -158.014557 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.727 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -405.610145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.610145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.610145 (E_RNA) where: Base-Base interactions energy: -268.552 where: short stacking energy: -136.047 Base-Backbone interact. energy: -1.351 local terms energy: -135.706991 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -414.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.895902 (E_RNA) where: Base-Base interactions energy: -275.570 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.359 local terms energy: -138.967221 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.182 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -424.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.921530 (E_RNA) where: Base-Base interactions energy: -284.649 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.051 local terms energy: -140.222373 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.571 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -323.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.934296 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -99.936 Base-Backbone interact. energy: 0.366 local terms energy: -125.710428 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -268.400610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400610 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.726 local terms energy: -100.291050 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -248.125945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.125945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.125945 (E_RNA) where: Base-Base interactions energy: -148.735 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.990 local terms energy: -98.400984 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -145.077756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.077756 (E_RNA) where: Base-Base interactions energy: -59.506 where: short stacking energy: -44.875 Base-Backbone interact. energy: -0.139 local terms energy: -85.433247 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.463890 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -37.985 Base-Backbone interact. energy: -1.104 local terms energy: -81.717551 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -460.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809890 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.676 local terms energy: -150.487696 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -43.384 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -456.998684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.998684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.998684 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.099 local terms energy: -146.804963 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.353 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -412.548377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.548377 (E_RNA) where: Base-Base interactions energy: -283.088 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.482 local terms energy: -128.977937 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.315 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -395.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.985342 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.436 local terms energy: -127.266341 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.104 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -432.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.234273 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.175 local terms energy: -138.491383 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -313.275855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.275855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.275855 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -96.982 Base-Backbone interact. energy: -1.624 local terms energy: -119.494324 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -237.822382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.822382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.822382 (E_RNA) where: Base-Base interactions energy: -128.963 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.058 local terms energy: -108.801047 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -247.936297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.936297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.936297 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -68.898 Base-Backbone interact. energy: -0.433 local terms energy: -94.702201 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -168.879000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.879000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.879000 (E_RNA) where: Base-Base interactions energy: -75.002 where: short stacking energy: -54.850 Base-Backbone interact. energy: 1.407 local terms energy: -95.283927 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -127.465718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.465718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.465718 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.347 local terms energy: -84.846241 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: 1.514 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -463.139757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.139757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.139757 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.003 local terms energy: -155.596275 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -453.383101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.383101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.383101 (E_RNA) where: Base-Base interactions energy: -296.402 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.004 local terms energy: -156.977184 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -403.470895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.470895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470895 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.071 local terms energy: -125.764718 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -26.447 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -431.690317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.690317 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.007 local terms energy: -146.270657 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -404.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.072730 (E_RNA) where: Base-Base interactions energy: -273.855 where: short stacking energy: -114.246 Base-Backbone interact. energy: -1.336 local terms energy: -128.881301 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -25.494 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -261.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434180 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -91.413 Base-Backbone interact. energy: -1.418 local terms energy: -101.410049 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -253.109372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.109372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.109372 (E_RNA) where: Base-Base interactions energy: -156.248 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.882 local terms energy: -95.979386 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -249.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737917 (E_RNA) where: Base-Base interactions energy: -148.868 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.748 local terms energy: -100.121674 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -152.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.636382 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.645 local terms energy: -84.384854 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -135.695072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.695072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.695072 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.172 local terms energy: -90.248935 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -14.783 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -453.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781644 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.042 local terms energy: -153.292169 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -458.218967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.218967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.218967 (E_RNA) where: Base-Base interactions energy: -306.792 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.045 local terms energy: -151.382224 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -445.116504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.116504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.116504 (E_RNA) where: Base-Base interactions energy: -294.882 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.794 local terms energy: -149.440479 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.905 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -388.435817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.435817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.435817 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -117.237 Base-Backbone interact. energy: -2.335 local terms energy: -121.532831 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -395.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.050549 (E_RNA) where: Base-Base interactions energy: -279.912 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.694 local terms energy: -114.444274 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -249.901767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.901767 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -72.119 Base-Backbone interact. energy: 0.017 local terms energy: -98.772427 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -260.609268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.609268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609268 (E_RNA) where: Base-Base interactions energy: -154.043 where: short stacking energy: -88.600 Base-Backbone interact. energy: 0.813 local terms energy: -107.379024 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -257.343186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.343186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.343186 (E_RNA) where: Base-Base interactions energy: -155.538 where: short stacking energy: -78.471 Base-Backbone interact. energy: -1.185 local terms energy: -100.619995 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -185.658964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.658964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.658964 (E_RNA) where: Base-Base interactions energy: -86.809 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.133 local terms energy: -98.717370 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -152.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.146529 (E_RNA) where: Base-Base interactions energy: -50.358 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.230 local terms energy: -101.558559 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -471.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.119785 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.034 local terms energy: -157.534929 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -453.240647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.240647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.240647 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -139.301 Base-Backbone interact. energy: 0.025 local terms energy: -147.291610 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.590 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -450.559775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559775 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.004 local terms energy: -153.972165 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -414.622396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.622396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.622396 (E_RNA) where: Base-Base interactions energy: -284.920 where: short stacking energy: -119.233 Base-Backbone interact. energy: -2.635 local terms energy: -127.068027 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -395.415567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.415567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415567 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.065 local terms energy: -120.294421 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -278.577531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.577531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.577531 (E_RNA) where: Base-Base interactions energy: -157.880 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.340 local terms energy: -120.357934 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -244.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452482 (E_RNA) where: Base-Base interactions energy: -142.719 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.270 local terms energy: -101.464339 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -143.791454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791454 (E_RNA) where: Base-Base interactions energy: -58.550 where: short stacking energy: -44.723 Base-Backbone interact. energy: 0.689 local terms energy: -85.930888 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.788 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.069013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.069013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069013 (E_RNA) where: Base-Base interactions energy: -149.566 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.340 local terms energy: -86.163378 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -127.888010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.888010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.888010 (E_RNA) where: Base-Base interactions energy: -38.080 where: short stacking energy: -36.894 Base-Backbone interact. energy: -0.614 local terms energy: -89.194164 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: 2.930 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -461.554606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554606 (E_RNA) where: Base-Base interactions energy: -318.187 where: short stacking energy: -145.572 Base-Backbone interact. energy: 0.458 local terms energy: -143.825959 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.636 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -459.901219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.901219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901219 (E_RNA) where: Base-Base interactions energy: -303.097 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.052 local terms energy: -156.752690 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -459.336376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.336376 (E_RNA) where: Base-Base interactions energy: -301.436 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.036 local terms energy: -157.864245 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -44.443 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -403.416925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.416925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.416925 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.762 local terms energy: -139.786278 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.046 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -392.611708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611708 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -122.553 Base-Backbone interact. energy: 1.308 local terms energy: -127.590455 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.398 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -260.588146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.588146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.588146 (E_RNA) where: Base-Base interactions energy: -153.476 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.127 local terms energy: -106.985452 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -263.618922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.618922 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.477 local terms energy: -100.704353 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -13.423 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -148.023718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.023718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.023718 (E_RNA) where: Base-Base interactions energy: -55.184 where: short stacking energy: -55.684 Base-Backbone interact. energy: -0.295 local terms energy: -92.545541 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.348 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -219.620871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.620871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.620871 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.598 local terms energy: -99.867438 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -123.010262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.010262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.010262 (E_RNA) where: Base-Base interactions energy: -39.842 where: short stacking energy: -39.016 Base-Backbone interact. energy: 0.032 local terms energy: -83.200675 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 5.354 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -465.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656352 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.037 local terms energy: -146.681222 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -44.724 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -455.355034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355034 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.346 local terms energy: -146.203067 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -43.618 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -433.029568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.029568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.029568 (E_RNA) where: Base-Base interactions energy: -286.188 where: short stacking energy: -124.827 Base-Backbone interact. energy: 0.537 local terms energy: -147.378575 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.024 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -404.571785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.571785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.571785 (E_RNA) where: Base-Base interactions energy: -275.859 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.075 local terms energy: -128.637578 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -28.328 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: 127 Temperature: 1.100000 Total energy: -389.713787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.713787 (E_RNA) where: Base-Base interactions energy: -276.019 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.489 local terms energy: -113.205787 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -260.440230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.440230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.440230 (E_RNA) where: Base-Base interactions energy: -155.350 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.669 local terms energy: -104.421033 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -258.426661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.426661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.426661 (E_RNA) where: Base-Base interactions energy: -147.300 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.063 local terms energy: -111.063902 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -177.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.655642 (E_RNA) where: Base-Base interactions energy: -93.977 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.271 local terms energy: -83.408062 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -5.839 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -137.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.210258 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -39.255 Base-Backbone interact. energy: 0.292 local terms energy: -93.918627 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.676160 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.424 local terms energy: -74.841861 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -460.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976381 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.036 local terms energy: -156.969614 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -455.824362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.824362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.824362 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -151.448 Base-Backbone interact. energy: 0.655 local terms energy: -148.017786 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.727 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -435.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249755 (E_RNA) where: Base-Base interactions energy: -300.420 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.313 local terms energy: -134.516780 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -406.945445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.945445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.945445 (E_RNA) where: Base-Base interactions energy: -282.721 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.847 local terms energy: -123.376729 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -387.747130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747130 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.321 local terms energy: -122.669541 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -286.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.107937 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.800 local terms energy: -85.949076 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -261.696402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.696402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.696402 (E_RNA) where: Base-Base interactions energy: -156.558 where: short stacking energy: -67.990 Base-Backbone interact. energy: 1.032 local terms energy: -106.170945 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -244.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.954532 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.089 local terms energy: -102.529375 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -14.015 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -150.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.037004 (E_RNA) where: Base-Base interactions energy: -68.285 where: short stacking energy: -62.167 Base-Backbone interact. energy: -0.596 local terms energy: -81.155724 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -132.322162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.322162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.322162 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -40.020 Base-Backbone interact. energy: -0.528 local terms energy: -85.041754 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -5.035 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -460.885483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.885483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885483 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.492 local terms energy: -153.410882 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.860 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -459.464059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.464059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.464059 (E_RNA) where: Base-Base interactions energy: -309.097 where: short stacking energy: -136.279 Base-Backbone interact. energy: -1.210 local terms energy: -149.157164 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -451.219219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.219219 (E_RNA) where: Base-Base interactions energy: -294.286 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.052 local terms energy: -156.880980 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -43.349 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -395.070045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070045 (E_RNA) where: Base-Base interactions energy: -270.409 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.137 local terms energy: -124.524175 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -36.874 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -403.569791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.569791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.569791 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.531 local terms energy: -130.925645 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -313.597759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.597759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.597759 (E_RNA) where: Base-Base interactions energy: -212.158 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.016 local terms energy: -101.423406 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -307.476317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.476317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.476317 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -86.255 Base-Backbone interact. energy: -1.699 local terms energy: -101.725614 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -230.787378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.787378 (E_RNA) where: Base-Base interactions energy: -135.379 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.168 local terms energy: -95.241146 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -16.558 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -130.699352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.699352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.699352 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -45.589 Base-Backbone interact. energy: -1.021 local terms energy: -84.089312 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -116.577351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577351 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.678 local terms energy: -72.282526 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: 10.694 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -472.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628739 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.012 local terms energy: -156.072867 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.558 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -462.316936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.316936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316936 (E_RNA) where: Base-Base interactions energy: -304.918 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.004 local terms energy: -157.395056 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -411.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.028279 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.175 local terms energy: -140.193837 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -439.633913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.633913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.633913 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.016 local terms energy: -149.414698 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.602 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -408.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.674239 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.044 local terms energy: -129.407033 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -274.648024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.648024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.648024 (E_RNA) where: Base-Base interactions energy: -166.574 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.042 local terms energy: -108.031798 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -354.842525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.842525 (E_RNA) where: Base-Base interactions energy: -241.446 where: short stacking energy: -102.713 Base-Backbone interact. energy: 0.834 local terms energy: -114.231329 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -19.413 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -245.211231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.211231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.211231 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.184 local terms energy: -99.222081 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -134.012962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012962 (E_RNA) where: Base-Base interactions energy: -51.694 where: short stacking energy: -46.425 Base-Backbone interact. energy: -0.941 local terms energy: -81.377904 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -0.096 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: 130 Temperature: 1.350000 Total energy: -135.127243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.127243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.127243 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.467 local terms energy: -73.261439 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -3.186 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: 131 Temperature: 0.900000 Total energy: -468.601770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.601770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.601770 (E_RNA) where: Base-Base interactions energy: -312.571 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.129 local terms energy: -155.901780 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -440.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354527 (E_RNA) where: Base-Base interactions energy: -296.059 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.168 local terms energy: -144.126830 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.153 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -423.894028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.894028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.894028 (E_RNA) where: Base-Base interactions energy: -276.152 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.206 local terms energy: -147.536624 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.671 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -438.990636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.990636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.990636 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -139.591 Base-Backbone interact. energy: 0.360 local terms energy: -142.105155 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -41.903 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -396.685280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.685280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685280 (E_RNA) where: Base-Base interactions energy: -279.255 where: short stacking energy: -118.559 Base-Backbone interact. energy: 0.621 local terms energy: -118.051845 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -388.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039324 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -108.918 Base-Backbone interact. energy: -1.406 local terms energy: -120.742730 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -25.669 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -265.007821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.007821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.007821 (E_RNA) where: Base-Base interactions energy: -171.719 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.135 local terms energy: -93.154235 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -14.346 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -229.294506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.294506 (E_RNA) where: Base-Base interactions energy: -129.788 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.961 local terms energy: -98.544656 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -122.631064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.631064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.631064 (E_RNA) where: Base-Base interactions energy: -52.436 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.866 local terms energy: -69.329220 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -15.864 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -149.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.227623 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.630 local terms energy: -97.574691 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -451.902659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902659 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.099 local terms energy: -142.460445 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.179 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: 132 Temperature: 0.950000 Total energy: -461.442403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.442403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442403 (E_RNA) where: Base-Base interactions energy: -309.881 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.178 local terms energy: -151.383879 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -453.042444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.042444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.042444 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.032 local terms energy: -153.152898 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -395.225561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.225561 (E_RNA) where: Base-Base interactions energy: -265.027 where: short stacking energy: -115.044 Base-Backbone interact. energy: -0.407 local terms energy: -129.791105 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -387.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.017976 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.777 local terms energy: -117.310025 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -367.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.438012 (E_RNA) where: Base-Base interactions energy: -256.760 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.287 local terms energy: -110.390635 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -23.811 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -280.613547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.613547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.613547 (E_RNA) where: Base-Base interactions energy: -170.389 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.705 local terms energy: -109.519231 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -239.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.899836 (E_RNA) where: Base-Base interactions energy: -134.422 where: short stacking energy: -67.570 Base-Backbone interact. energy: -0.290 local terms energy: -105.187889 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -150.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.755654 (E_RNA) where: Base-Base interactions energy: -57.693 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.502 local terms energy: -92.560554 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -123.432790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.432790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.432790 (E_RNA) where: Base-Base interactions energy: -36.306 where: short stacking energy: -32.836 Base-Backbone interact. energy: 1.968 local terms energy: -89.094729 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: 5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -450.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.787180 (E_RNA) where: Base-Base interactions energy: -301.282 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.209 local terms energy: -149.295891 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.809 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -448.433709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.433709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.433709 (E_RNA) where: Base-Base interactions energy: -299.821 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.127 local terms energy: -148.486485 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.650 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -451.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.903758 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.018 local terms energy: -160.871572 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -396.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.611189 (E_RNA) where: Base-Base interactions energy: -277.856 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.725 local terms energy: -118.030350 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -398.514632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.514632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.514632 (E_RNA) where: Base-Base interactions energy: -275.216 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.120 local terms energy: -123.178398 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -385.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.796565 (E_RNA) where: Base-Base interactions energy: -259.042 where: short stacking energy: -107.755 Base-Backbone interact. energy: 0.401 local terms energy: -127.155939 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.616 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -295.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.274732 (E_RNA) where: Base-Base interactions energy: -182.054 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.401 local terms energy: -112.819633 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -19.840 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -236.351059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.351059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.351059 (E_RNA) where: Base-Base interactions energy: -121.215 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.323 local terms energy: -114.813095 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -142.786894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.786894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786894 (E_RNA) where: Base-Base interactions energy: -59.860 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.631 local terms energy: -82.295303 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: 2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -129.158410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.158410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.158410 (E_RNA) where: Base-Base interactions energy: -53.415 where: short stacking energy: -49.063 Base-Backbone interact. energy: -0.090 local terms energy: -75.652852 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -5.105 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -450.267520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.267520 (E_RNA) where: Base-Base interactions energy: -304.235 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.271 local terms energy: -145.761687 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -42.429 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -445.616817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616817 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.125 local terms energy: -142.712934 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -439.888331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.888331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.888331 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.122 local terms energy: -148.933737 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -40.409 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -393.253423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.253423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.253423 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -123.073 Base-Backbone interact. energy: 0.051 local terms energy: -126.779433 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -35.099 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -370.592835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.592835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.592835 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -112.152 Base-Backbone interact. energy: -1.245 local terms energy: -118.307910 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -385.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.366168 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.730 local terms energy: -117.990965 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.496 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -295.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.313280 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -98.123 Base-Backbone interact. energy: -1.282 local terms energy: -99.103332 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.834 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: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -246.159200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.159200 (E_RNA) where: Base-Base interactions energy: -143.493 where: short stacking energy: -64.438 Base-Backbone interact. energy: 2.094 local terms energy: -104.759994 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -150.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461101 (E_RNA) where: Base-Base interactions energy: -64.530 where: short stacking energy: -41.657 Base-Backbone interact. energy: -0.496 local terms energy: -85.435417 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -133.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.138508 (E_RNA) where: Base-Base interactions energy: -52.257 where: short stacking energy: -44.846 Base-Backbone interact. energy: 0.515 local terms energy: -81.396728 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -455.297148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297148 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.143 local terms energy: -154.284357 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -447.369649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.369649 (E_RNA) where: Base-Base interactions energy: -309.413 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.219 local terms energy: -137.738050 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -436.585838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.585838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.585838 (E_RNA) where: Base-Base interactions energy: -298.745 where: short stacking energy: -131.837 Base-Backbone interact. energy: 0.755 local terms energy: -138.595214 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -404.290448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.290448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.290448 (E_RNA) where: Base-Base interactions energy: -269.298 where: short stacking energy: -109.627 Base-Backbone interact. energy: 0.403 local terms energy: -135.395062 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -351.055939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055939 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -98.228 Base-Backbone interact. energy: -1.091 local terms energy: -111.612156 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -376.176922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.176922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176922 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -123.332 Base-Backbone interact. energy: 0.003 local terms energy: -105.714066 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -305.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.481070 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -88.749 Base-Backbone interact. energy: -0.334 local terms energy: -111.438845 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -24.386 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -218.070564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.070564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.070564 (E_RNA) where: Base-Base interactions energy: -131.121 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.491 local terms energy: -86.458715 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -146.859961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.859961 (E_RNA) where: Base-Base interactions energy: -56.849 where: short stacking energy: -49.298 Base-Backbone interact. energy: -1.528 local terms energy: -88.482843 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -0.780 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -132.972114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972114 (E_RNA) where: Base-Base interactions energy: -48.863 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.193 local terms energy: -83.916240 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -9.339 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -464.427187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.427187 (E_RNA) where: Base-Base interactions energy: -316.923 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.305 local terms energy: -147.199387 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -43.871 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -475.080104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.080104 (E_RNA) where: Base-Base interactions energy: -314.460 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.003 local terms energy: -160.617127 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -26.452 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -459.360383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.360383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.360383 (E_RNA) where: Base-Base interactions energy: -312.126 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.238 local terms energy: -146.995813 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -402.414004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.414004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.414004 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.431 local terms energy: -121.465665 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.902 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: 136 Temperature: 1.100000 Total energy: -389.504577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.504577 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.084 local terms energy: -136.128072 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.429 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -340.142330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.142330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142330 (E_RNA) where: Base-Base interactions energy: -225.483 where: short stacking energy: -89.144 Base-Backbone interact. energy: 0.338 local terms energy: -114.997063 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -298.856570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.856570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.856570 (E_RNA) where: Base-Base interactions energy: -186.926 where: short stacking energy: -83.611 Base-Backbone interact. energy: 1.616 local terms energy: -113.545927 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -13.945 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -220.713962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713962 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.202 local terms energy: -98.789629 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -149.452458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.452458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.452458 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.448 local terms energy: -94.334613 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -145.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.559432 (E_RNA) where: Base-Base interactions energy: -61.621 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.390 local terms energy: -83.548379 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -456.538827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538827 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.101 local terms energy: -151.443478 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -444.393475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.393475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.393475 (E_RNA) where: Base-Base interactions energy: -300.211 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.417 local terms energy: -143.766006 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -437.592173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.592173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592173 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.076 local terms energy: -139.028738 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.297 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -413.112447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.112447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.112447 (E_RNA) where: Base-Base interactions energy: -281.761 where: short stacking energy: -119.817 Base-Backbone interact. energy: 2.227 local terms energy: -133.578840 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -385.657577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.657577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.657577 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.240 local terms energy: -122.400822 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -304.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096065 (E_RNA) where: Base-Base interactions energy: -188.326 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.011 local terms energy: -115.759328 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -322.584199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.584199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584199 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.472 local terms energy: -106.497727 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -20.857 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: 137 Temperature: 1.250000 Total energy: -161.686818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.686818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.686818 (E_RNA) where: Base-Base interactions energy: -64.415 where: short stacking energy: -60.371 Base-Backbone interact. energy: -0.440 local terms energy: -96.831690 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.652 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -233.967280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.967280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.967280 (E_RNA) where: Base-Base interactions energy: -134.077 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.228 local terms energy: -99.661784 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -19.960 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -171.869295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869295 (E_RNA) where: Base-Base interactions energy: -84.842 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.915 local terms energy: -86.112689 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -1.920 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -453.051636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.051636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051636 (E_RNA) where: Base-Base interactions energy: -305.951 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.341 local terms energy: -146.759331 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.047 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: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -443.920794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.920794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920794 (E_RNA) where: Base-Base interactions energy: -306.369 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.035 local terms energy: -137.517475 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.284 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -417.636115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.636115 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.389 local terms energy: -142.756990 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.255 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -422.349992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.349992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.349992 (E_RNA) where: Base-Base interactions energy: -283.081 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.055 local terms energy: -139.213931 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -14.405 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -375.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503455 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.399 local terms energy: -120.900941 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -27.235 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -301.859964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.859964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.859964 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.341 local terms energy: -113.810726 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -14.241 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -328.424552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.424552 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.081 local terms energy: -114.594469 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -26.190 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: 138 Temperature: 1.250000 Total energy: -161.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.035837 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -48.436 Base-Backbone interact. energy: 0.661 local terms energy: -104.361790 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -221.194784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.194784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.194784 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.232 local terms energy: -94.664259 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -13.751 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -140.247975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.247975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.247975 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.178 local terms energy: -74.248446 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -452.471894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.471894 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.390 local terms energy: -143.587718 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.222 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -455.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.472181 (E_RNA) where: Base-Base interactions energy: -299.842 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.006 local terms energy: -155.624797 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -418.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.825954 (E_RNA) where: Base-Base interactions energy: -282.899 where: short stacking energy: -132.806 Base-Backbone interact. energy: 1.105 local terms energy: -137.031067 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -428.653512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.653512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.653512 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.316 local terms energy: -138.692613 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -391.025750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025750 (E_RNA) where: Base-Base interactions energy: -271.117 where: short stacking energy: -114.719 Base-Backbone interact. energy: 1.397 local terms energy: -121.306098 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -369.617236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.617236 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -102.523 Base-Backbone interact. energy: 1.928 local terms energy: -124.881931 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -283.677080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.677080 (E_RNA) where: Base-Base interactions energy: -190.207 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.674 local terms energy: -92.795792 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -234.676130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.676130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.676130 (E_RNA) where: Base-Base interactions energy: -132.269 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.971 local terms energy: -101.436100 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -15.926 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: 139 Temperature: 1.300000 Total energy: -143.180907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180907 (E_RNA) where: Base-Base interactions energy: -65.983 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.109 local terms energy: -77.088823 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -4.745 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -126.666579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.666579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.666579 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -33.765 Base-Backbone interact. energy: 0.084 local terms energy: -77.517164 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -454.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103331 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.015 local terms energy: -150.594668 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.210 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -457.381524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.381524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.381524 (E_RNA) where: Base-Base interactions energy: -304.266 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.026 local terms energy: -153.089333 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -43.315 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -442.820497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.820497 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.098 local terms energy: -142.819662 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -41.593 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -413.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.562504 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.934 local terms energy: -136.867487 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -352.681656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.681656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.681656 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.265 local terms energy: -111.798319 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -24.913 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -350.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277601 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -93.316 Base-Backbone interact. energy: 0.967 local terms energy: -110.555175 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -18.433 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -309.948588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.948588 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -85.843 Base-Backbone interact. energy: -0.508 local terms energy: -100.168236 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -229.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.831069 (E_RNA) where: Base-Base interactions energy: -132.056 where: short stacking energy: -76.148 Base-Backbone interact. energy: -0.545 local terms energy: -97.230507 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -13.329 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: 140 Temperature: 1.300000 Total energy: -147.890724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.890724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.890724 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.154 local terms energy: -77.656858 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -11.788 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.070456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.070456 (E_RNA) where: Base-Base interactions energy: -51.533 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.206 local terms energy: -83.331600 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -4.000 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -468.946658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946658 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.291 local terms energy: -146.725523 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.398 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -457.639151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.639151 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.010 local terms energy: -152.205276 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -42.100 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -442.874142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.874142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874142 (E_RNA) where: Base-Base interactions energy: -293.604 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.010 local terms energy: -149.259667 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -402.512475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.512475 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.575 local terms energy: -125.311894 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -354.003911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.003911 (E_RNA) where: Base-Base interactions energy: -237.526 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.893 local terms energy: -115.585030 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -359.840045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840045 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.560 local terms energy: -122.957896 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -324.834326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834326 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.093 local terms energy: -102.888086 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -231.328468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.328468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328468 (E_RNA) where: Base-Base interactions energy: -128.341 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.310 local terms energy: -102.678294 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -16.663 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -148.657225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.657225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.657225 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.582 local terms energy: -82.044521 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -0.962 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -149.302103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.302103 (E_RNA) where: Base-Base interactions energy: -77.323 where: short stacking energy: -40.985 Base-Backbone interact. energy: -0.261 local terms energy: -71.717796 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -458.862198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.862198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862198 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.140 local terms energy: -160.274245 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -41.326 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -449.397342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.397342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.397342 (E_RNA) where: Base-Base interactions energy: -294.327 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.018 local terms energy: -155.052117 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.759 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: 142 Temperature: 1.000000 Total energy: -426.106571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.106571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.106571 (E_RNA) where: Base-Base interactions energy: -289.996 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.109 local terms energy: -136.001711 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -40.798 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -403.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899285 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.434 local terms energy: -131.601624 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -31.999 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -361.598330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.598330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.598330 (E_RNA) where: Base-Base interactions energy: -264.976 where: short stacking energy: -101.739 Base-Backbone interact. energy: 1.868 local terms energy: -98.490568 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -358.028819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.028819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.028819 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.614 local terms energy: -115.393371 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -333.000013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.000013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.000013 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -89.181 Base-Backbone interact. energy: 1.301 local terms energy: -110.421547 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -242.634317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.634317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.634317 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -74.375 Base-Backbone interact. energy: 0.075 local terms energy: -94.013324 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -9.233 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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -153.637799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.637799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.637799 (E_RNA) where: Base-Base interactions energy: -72.141 where: short stacking energy: -46.712 Base-Backbone interact. energy: -1.207 local terms energy: -80.289255 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -136.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873871 (E_RNA) where: Base-Base interactions energy: -49.378 where: short stacking energy: -38.656 Base-Backbone interact. energy: 2.992 local terms energy: -90.487528 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -458.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.357715 (E_RNA) where: Base-Base interactions energy: -303.724 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.004 local terms energy: -154.630263 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -450.566993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566993 (E_RNA) where: Base-Base interactions energy: -305.194 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.350 local terms energy: -145.022284 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.265 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -439.781110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.781110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.781110 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.018 local terms energy: -146.639982 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.250 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -402.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.221676 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -116.991 Base-Backbone interact. energy: 0.752 local terms energy: -139.079362 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -378.323010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.323010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.323010 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.262 local terms energy: -110.396440 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -22.641 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -355.776133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.776133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776133 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -110.131 Base-Backbone interact. energy: -1.084 local terms energy: -111.101109 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -287.123528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123528 (E_RNA) where: Base-Base interactions energy: -179.783 where: short stacking energy: -70.674 Base-Backbone interact. energy: 0.379 local terms energy: -107.719328 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -15.497 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -212.029330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.029330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029330 (E_RNA) where: Base-Base interactions energy: -115.413 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.468 local terms energy: -96.148586 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -232.120818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.120818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.120818 (E_RNA) where: Base-Base interactions energy: -143.373 where: short stacking energy: -65.084 Base-Backbone interact. energy: 1.331 local terms energy: -90.078787 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -149.241439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241439 (E_RNA) where: Base-Base interactions energy: -63.289 where: short stacking energy: -49.816 Base-Backbone interact. energy: -0.435 local terms energy: -85.517854 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -8.307 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -458.514876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514876 (E_RNA) where: Base-Base interactions energy: -307.764 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.167 local terms energy: -150.583346 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -39.858 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: 144 Temperature: 0.950000 Total energy: -445.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.995796 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.516 local terms energy: -141.943310 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -438.686713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.686713 (E_RNA) where: Base-Base interactions energy: -300.598 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.170 local terms energy: -137.918751 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -413.047818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.047818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.047818 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -130.878 Base-Backbone interact. energy: -2.050 local terms energy: -135.287574 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -38.331 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -386.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656745 (E_RNA) where: Base-Base interactions energy: -267.265 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.515 local terms energy: -118.877642 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -362.537691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537691 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.972 local terms energy: -124.056217 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -296.190791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.190791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.190791 (E_RNA) where: Base-Base interactions energy: -186.317 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.197 local terms energy: -109.675912 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -301.458453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.458453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.458453 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.448 local terms energy: -102.078834 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -210.424611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.424611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.424611 (E_RNA) where: Base-Base interactions energy: -110.878 where: short stacking energy: -52.686 Base-Backbone interact. energy: -0.917 local terms energy: -98.629725 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -128.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774905 (E_RNA) where: Base-Base interactions energy: -47.082 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.366 local terms energy: -81.326866 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -465.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.703283 (E_RNA) where: Base-Base interactions energy: -318.828 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.098 local terms energy: -146.777078 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.607 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -444.734747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.734747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.734747 (E_RNA) where: Base-Base interactions energy: -304.835 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.052 local terms energy: -139.848069 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.962 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -432.581775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.581775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.581775 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.175 local terms energy: -142.032370 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -409.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254503 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.191 local terms energy: -134.658000 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -378.884696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.884696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.884696 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.074 local terms energy: -121.755420 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -365.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057314 (E_RNA) where: Base-Base interactions energy: -243.098 where: short stacking energy: -104.486 Base-Backbone interact. energy: -1.041 local terms energy: -120.918588 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -26.768 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -278.011749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011749 (E_RNA) where: Base-Base interactions energy: -179.095 where: short stacking energy: -75.958 Base-Backbone interact. energy: 3.244 local terms energy: -102.160972 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -288.998337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998337 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.705 local terms energy: -108.783093 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -20.013 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -234.599569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.599569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599569 (E_RNA) where: Base-Base interactions energy: -138.607 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.653 local terms energy: -95.339650 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -131.838851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.838851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838851 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.054 local terms energy: -88.920194 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -469.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926977 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.066 local terms energy: -147.690576 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.500 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -450.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.402380 (E_RNA) where: Base-Base interactions energy: -314.011 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.202 local terms energy: -136.190001 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -409.469577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.469577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.469577 (E_RNA) where: Base-Base interactions energy: -267.193 where: short stacking energy: -120.104 Base-Backbone interact. energy: -1.751 local terms energy: -140.525874 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -34.834 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -434.849983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849983 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.266 local terms energy: -140.524179 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -371.921705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.921705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921705 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -102.763 Base-Backbone interact. energy: 0.834 local terms energy: -134.087572 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -22.238 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -381.509178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.509178 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -108.837 Base-Backbone interact. energy: 0.301 local terms energy: -113.185448 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -25.111 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -296.477517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.477517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.477517 (E_RNA) where: Base-Base interactions energy: -185.058 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.162 local terms energy: -111.257497 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -282.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.541875 (E_RNA) where: Base-Base interactions energy: -170.081 where: short stacking energy: -89.810 Base-Backbone interact. energy: 3.099 local terms energy: -115.559815 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -143.547899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.547899 (E_RNA) where: Base-Base interactions energy: -53.729 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.110 local terms energy: -89.709188 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -185.577815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.577815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.577815 (E_RNA) where: Base-Base interactions energy: -96.508 where: short stacking energy: -45.010 Base-Backbone interact. energy: -1.701 local terms energy: -87.369223 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -0.975 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -468.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429489 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.009 local terms energy: -154.537460 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -446.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447684 (E_RNA) where: Base-Base interactions energy: -305.250 where: short stacking energy: -142.398 Base-Backbone interact. energy: 0.384 local terms energy: -141.581831 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.309 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -404.995980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.995980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.995980 (E_RNA) where: Base-Base interactions energy: -270.993 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.148 local terms energy: -133.855434 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -440.176912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.176912 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.008 local terms energy: -142.050216 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.844 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -369.974144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.974144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.974144 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -107.622 Base-Backbone interact. energy: 0.511 local terms energy: -130.113649 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -24.969 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -370.087729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087729 (E_RNA) where: Base-Base interactions energy: -268.452 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.154 local terms energy: -101.481990 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.674 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -312.226155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.226155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226155 (E_RNA) where: Base-Base interactions energy: -205.621 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.151 local terms energy: -106.454271 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -18.014 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -261.399927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.399927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.399927 (E_RNA) where: Base-Base interactions energy: -157.288 where: short stacking energy: -69.958 Base-Backbone interact. energy: 0.428 local terms energy: -104.540774 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -12.692 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -165.148154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.148154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.148154 (E_RNA) where: Base-Base interactions energy: -55.050 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.290 local terms energy: -109.808139 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.721 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -159.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.251939 (E_RNA) where: Base-Base interactions energy: -80.392 where: short stacking energy: -42.436 Base-Backbone interact. energy: 0.138 local terms energy: -78.997738 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -2.915 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -478.017713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017713 (E_RNA) where: Base-Base interactions energy: -322.505 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.003 local terms energy: -155.509716 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -450.986036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.986036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.986036 (E_RNA) where: Base-Base interactions energy: -297.128 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.011 local terms energy: -153.847507 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.579 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -448.377798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.377798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.377798 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.147 local terms energy: -136.966298 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -408.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.219177 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -124.613 Base-Backbone interact. energy: 0.439 local terms energy: -137.624515 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -381.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.694457 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.736 local terms energy: -115.045109 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.991 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -359.253868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253868 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -103.425 Base-Backbone interact. energy: 0.915 local terms energy: -123.016858 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -20.873 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -299.576160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576160 (E_RNA) where: Base-Base interactions energy: -206.136 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.654 local terms energy: -92.785855 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -242.208380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.208380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.208380 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.840 local terms energy: -100.835113 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -134.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924270 (E_RNA) where: Base-Base interactions energy: -58.760 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.683 local terms energy: -75.481304 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -0.030 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: 148 Temperature: 1.350000 Total energy: -128.305686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.305686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.305686 (E_RNA) where: Base-Base interactions energy: -43.081 where: short stacking energy: -34.372 Base-Backbone interact. energy: -0.169 local terms energy: -85.055812 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -466.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512942 (E_RNA) where: Base-Base interactions energy: -315.316 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.086 local terms energy: -151.110380 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -451.680709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.680709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680709 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.104 local terms energy: -155.258780 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -42.562 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -445.615639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.615639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.615639 (E_RNA) where: Base-Base interactions energy: -292.740 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.004 local terms energy: -152.871341 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -41.766 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -398.977572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.977572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.977572 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.450 local terms energy: -123.956723 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -403.499608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.499608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.499608 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.047 local terms energy: -137.768470 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -347.778985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.778985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.778985 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -106.243 Base-Backbone interact. energy: -2.308 local terms energy: -136.884330 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -320.179072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.179072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.179072 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.102 local terms energy: -112.020103 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -23.266 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -290.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.327133 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -92.962 Base-Backbone interact. energy: 1.092 local terms energy: -104.732358 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -138.160894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.160894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.160894 (E_RNA) where: Base-Base interactions energy: -40.407 where: short stacking energy: -40.707 Base-Backbone interact. energy: 0.196 local terms energy: -97.950441 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -125.172953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172953 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.208 local terms energy: -71.649604 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -8.122 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -466.487188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.487188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487188 (E_RNA) where: Base-Base interactions energy: -311.556 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.053 local terms energy: -154.878245 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -447.673944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.673944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.673944 (E_RNA) where: Base-Base interactions energy: -296.675 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.036 local terms energy: -150.962368 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -445.336947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336947 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.114 local terms energy: -144.279934 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -42.933 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: 150 Temperature: 1.050000 Total energy: -405.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678131 (E_RNA) where: Base-Base interactions energy: -279.807 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.178 local terms energy: -126.049337 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -400.160989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.160989 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.379 local terms energy: -134.670415 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -39.864 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -356.672659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672659 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.800 local terms energy: -118.230345 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -28.265 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -320.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.537068 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -108.651 Base-Backbone interact. energy: 0.117 local terms energy: -110.922396 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -283.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.058295 (E_RNA) where: Base-Base interactions energy: -186.033 where: short stacking energy: -74.107 Base-Backbone interact. energy: -1.045 local terms energy: -95.980524 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -8.820 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -138.849887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.849887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.849887 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -44.665 Base-Backbone interact. energy: 0.529 local terms energy: -84.752603 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -135.436152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.436152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.436152 (E_RNA) where: Base-Base interactions energy: -63.667 where: short stacking energy: -34.855 Base-Backbone interact. energy: 2.014 local terms energy: -73.783432 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: 6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -471.135829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135829 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.015 local terms energy: -150.356127 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -457.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.373523 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.084 local terms energy: -148.635941 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.528 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -440.850330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.850330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850330 (E_RNA) where: Base-Base interactions energy: -297.608 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.029 local terms energy: -143.214106 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -398.411238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.411238 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.573 local terms energy: -134.882724 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.100 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -387.789597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.789597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.789597 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.962 local terms energy: -124.872393 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -363.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.430232 (E_RNA) where: Base-Base interactions energy: -237.192 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.427 local terms energy: -125.811987 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.864 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: 151 Temperature: 1.200000 Total energy: -308.369925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369925 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.402 local terms energy: -105.272532 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -21.118 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -290.030774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.030774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030774 (E_RNA) where: Base-Base interactions energy: -199.588 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.229 local terms energy: -90.214048 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -201.479006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.479006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.479006 (E_RNA) where: Base-Base interactions energy: -101.895 where: short stacking energy: -70.219 Base-Backbone interact. energy: 2.397 local terms energy: -101.980805 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -12.062 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -122.509168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.509168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.509168 (E_RNA) where: Base-Base interactions energy: -57.758 where: short stacking energy: -28.287 Base-Backbone interact. energy: -1.873 local terms energy: -62.878158 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: 9.445 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -462.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957078 (E_RNA) where: Base-Base interactions energy: -310.265 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.001 local terms energy: -152.690913 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -450.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959215 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.128 local terms energy: -157.714587 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -420.936236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.936236 (E_RNA) where: Base-Base interactions energy: -294.130 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.131 local terms energy: -126.675236 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -9.861 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -440.185006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.185006 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.375 local terms energy: -141.213371 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -369.757418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.757418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.757418 (E_RNA) where: Base-Base interactions energy: -262.885 where: short stacking energy: -118.739 Base-Backbone interact. energy: 4.154 local terms energy: -111.026338 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -25.003 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: 152 Temperature: 1.150000 Total energy: -370.240535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.240535 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.732 local terms energy: -125.977383 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.092 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -299.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477634 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -80.492 Base-Backbone interact. energy: 0.025 local terms energy: -101.253688 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -16.540 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -270.134841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.134841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.134841 (E_RNA) where: Base-Base interactions energy: -159.745 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.178 local terms energy: -110.211577 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -180.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.046332 (E_RNA) where: Base-Base interactions energy: -88.074 where: short stacking energy: -50.603 Base-Backbone interact. energy: -0.696 local terms energy: -91.276420 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.988 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -137.988613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.988613 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -48.187 Base-Backbone interact. energy: -0.431 local terms energy: -87.346527 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -11.151 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -467.206572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.206572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.206572 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.053 local terms energy: -147.934671 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.788 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -453.953311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.953311 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.248 local terms energy: -145.987404 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -429.219505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.219505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.219505 (E_RNA) where: Base-Base interactions energy: -292.087 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.157 local terms energy: -136.974992 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -32.035 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -428.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.497883 (E_RNA) where: Base-Base interactions energy: -286.718 where: short stacking energy: -131.322 Base-Backbone interact. energy: 0.503 local terms energy: -142.283200 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -361.557977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.557977 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.232 local terms energy: -122.481580 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -354.147018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.147018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.147018 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.591 local terms energy: -116.507541 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -32.007 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -325.795338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.795338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795338 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -98.145 Base-Backbone interact. energy: -0.713 local terms energy: -98.608814 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -17.724 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: 153 Temperature: 1.250000 Total energy: -272.550329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.550329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.550329 (E_RNA) where: Base-Base interactions energy: -170.485 where: short stacking energy: -91.764 Base-Backbone interact. energy: 0.927 local terms energy: -102.992157 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.261 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: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -134.908741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.908741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.908741 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -37.480 Base-Backbone interact. energy: 1.610 local terms energy: -69.703712 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -134.222163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.222163 (E_RNA) where: Base-Base interactions energy: -48.860 where: short stacking energy: -46.222 Base-Backbone interact. energy: 1.701 local terms energy: -87.062947 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -465.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.349560 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -151.593 Base-Backbone interact. energy: 1.615 local terms energy: -150.155772 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -453.938403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.938403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938403 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.536 local terms energy: -149.720720 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -45.735 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -431.146627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.146627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.146627 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.649 local terms energy: -139.610016 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -35.069 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -431.245513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.245513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.245513 (E_RNA) where: Base-Base interactions energy: -291.413 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.111 local terms energy: -139.720877 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -43.097 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: 154 Temperature: 1.100000 Total energy: -402.185257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.185257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.185257 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.049 local terms energy: -131.058221 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -325.338490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338490 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -96.007 Base-Backbone interact. energy: -0.566 local terms energy: -127.021982 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -323.192031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.192031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.192031 (E_RNA) where: Base-Base interactions energy: -224.959 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.710 local terms energy: -97.522528 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -19.603 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -287.877888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.877888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.877888 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.548 local terms energy: -109.334886 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -139.376153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.376153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.376153 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.505 local terms energy: -94.772657 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -8.550 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: 154 Temperature: 1.350000 Total energy: -122.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.740126 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.949 local terms energy: -74.116953 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -468.481364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.481364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.481364 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.002 local terms energy: -155.840959 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.440 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: 155 Temperature: 0.950000 Total energy: -458.325119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.325119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.325119 (E_RNA) where: Base-Base interactions energy: -311.160 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.208 local terms energy: -146.956964 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -422.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759145 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -126.098 Base-Backbone interact. energy: -1.192 local terms energy: -142.478315 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -36.437 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -435.609581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.609581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.609581 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -130.027 Base-Backbone interact. energy: 0.401 local terms energy: -139.721589 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -40.393 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -374.528099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528099 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.747 local terms energy: -120.699635 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -326.113023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.113023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.113023 (E_RNA) where: Base-Base interactions energy: -214.918 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.677 local terms energy: -110.517333 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -351.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.555046 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -109.556 Base-Backbone interact. energy: -1.092 local terms energy: -114.776929 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -285.208430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.208430 (E_RNA) where: Base-Base interactions energy: -180.107 where: short stacking energy: -83.526 Base-Backbone interact. energy: -1.402 local terms energy: -103.699648 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -154.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.758397 (E_RNA) where: Base-Base interactions energy: -57.949 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.457 local terms energy: -96.352432 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -2.175 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: 155 Temperature: 1.350000 Total energy: -133.169894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.169894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.169894 (E_RNA) where: Base-Base interactions energy: -58.155 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.629 local terms energy: -74.386516 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -462.954925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.954925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.954925 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.132 local terms energy: -150.436581 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -454.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.379130 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.016 local terms energy: -154.436401 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -437.228150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.228150 (E_RNA) where: Base-Base interactions energy: -294.657 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.007 local terms energy: -142.564321 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -400.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.820807 (E_RNA) where: Base-Base interactions energy: -280.654 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.177 local terms energy: -119.989287 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -32.548 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -371.236955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.236955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.236955 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.128 local terms energy: -122.467665 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -24.961 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -300.885086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885086 (E_RNA) where: Base-Base interactions energy: -192.363 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.618 local terms energy: -107.904123 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -11.507 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -348.932289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.932289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932289 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.225 local terms energy: -113.577485 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -292.319571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.319571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.319571 (E_RNA) where: Base-Base interactions energy: -191.051 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.045 local terms energy: -101.223189 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -20.498 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: 156 Temperature: 1.300000 Total energy: -189.746614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.746614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.746614 (E_RNA) where: Base-Base interactions energy: -88.913 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.145 local terms energy: -100.688819 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -16.622 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -126.964722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.964722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.964722 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -48.574 Base-Backbone interact. energy: -0.206 local terms energy: -78.348368 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -460.900200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.900200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.900200 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.052 local terms energy: -149.263382 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -455.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.788442 (E_RNA) where: Base-Base interactions energy: -311.516 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.015 local terms energy: -144.257352 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.288 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -440.481910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.481910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.481910 (E_RNA) where: Base-Base interactions energy: -289.475 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.217 local terms energy: -150.789786 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -410.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.985409 (E_RNA) where: Base-Base interactions energy: -275.027 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.241 local terms energy: -135.717578 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -30.647 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -393.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.728948 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.749 local terms energy: -126.131638 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -405.240757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.240757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.240757 (E_RNA) where: Base-Base interactions energy: -272.379 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.298 local terms energy: -132.564262 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.071 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -304.782948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.782948 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.658 local terms energy: -110.118204 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -18.168 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -289.901398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.901398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.901398 (E_RNA) where: Base-Base interactions energy: -191.431 where: short stacking energy: -81.776 Base-Backbone interact. energy: -0.121 local terms energy: -98.349214 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.950 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -154.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.829584 (E_RNA) where: Base-Base interactions energy: -76.899 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.223 local terms energy: -77.707179 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: 2.674 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -137.387010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.387010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.387010 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.306 local terms energy: -85.906336 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -461.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751394 (E_RNA) where: Base-Base interactions energy: -304.760 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.609 local terms energy: -156.382056 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.744 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -454.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.473245 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.467 local terms energy: -144.756474 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -442.629554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.629554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.629554 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.039 local terms energy: -149.881889 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.727 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -405.637476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.637476 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.644 local terms energy: -133.211025 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -33.805 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -419.387713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.387713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.387713 (E_RNA) where: Base-Base interactions energy: -285.315 where: short stacking energy: -117.330 Base-Backbone interact. energy: -0.138 local terms energy: -133.934793 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -35.003 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -365.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198021 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -102.202 Base-Backbone interact. energy: -1.281 local terms energy: -121.198425 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.552 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -321.063038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063038 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -93.008 Base-Backbone interact. energy: 0.104 local terms energy: -112.855807 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -291.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.901510 (E_RNA) where: Base-Base interactions energy: -184.056 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.697 local terms energy: -107.148115 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -14.912 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -134.938095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.938095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.938095 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.629 local terms energy: -79.491365 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -132.772670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.772670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.772670 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.924 local terms energy: -76.030709 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: 6.545 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -462.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806298 (E_RNA) where: Base-Base interactions energy: -310.994 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.015 local terms energy: -151.797602 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -438.913348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.913348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913348 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -123.849 Base-Backbone interact. energy: -1.082 local terms energy: -140.484312 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -451.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.883284 (E_RNA) where: Base-Base interactions energy: -304.203 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.076 local terms energy: -147.603825 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -428.174009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.174009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.174009 (E_RNA) where: Base-Base interactions energy: -295.301 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.106 local terms energy: -132.767542 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -31.754 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -392.417512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.417512 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.564 local terms energy: -121.759884 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.474 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -358.694736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.694736 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.506 local terms energy: -129.653073 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -27.083 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -349.394747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.394747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.394747 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -112.522 Base-Backbone interact. energy: 0.663 local terms energy: -105.410336 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -19.294 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: 159 Temperature: 1.250000 Total energy: -289.103016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.103016 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -89.331 Base-Backbone interact. energy: -1.305 local terms energy: -95.678903 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -143.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.111359 (E_RNA) where: Base-Base interactions energy: -64.557 where: short stacking energy: -39.978 Base-Backbone interact. energy: 3.257 local terms energy: -81.812067 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -129.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.752438 (E_RNA) where: Base-Base interactions energy: -48.987 where: short stacking energy: -35.722 Base-Backbone interact. energy: 0.741 local terms energy: -81.506253 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -1.669 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -466.632407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.632407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.632407 (E_RNA) where: Base-Base interactions energy: -310.789 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.013 local terms energy: -155.830996 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -441.210733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.210733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.210733 (E_RNA) where: Base-Base interactions energy: -293.418 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.042 local terms energy: -147.751087 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -446.411943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.411943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.411943 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.117 local terms energy: -141.427773 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -42.331 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: 160 Temperature: 1.050000 Total energy: -438.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.743628 (E_RNA) where: Base-Base interactions energy: -296.606 where: short stacking energy: -133.079 Base-Backbone interact. energy: 0.903 local terms energy: -143.040584 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -37.918 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -363.352864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352864 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.020 local terms energy: -125.019552 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -26.165 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -398.808462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.808462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.808462 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.330 local terms energy: -133.765251 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -35.154 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -346.200929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.200929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200929 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.295 local terms energy: -114.916752 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -25.546 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: 160 Temperature: 1.250000 Total energy: -279.114262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114262 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.258 local terms energy: -91.878003 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -144.512509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.512509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.512509 (E_RNA) where: Base-Base interactions energy: -54.984 where: short stacking energy: -52.980 Base-Backbone interact. energy: 2.184 local terms energy: -91.712314 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -138.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.170843 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -48.371 Base-Backbone interact. energy: 0.132 local terms energy: -89.791111 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -10.468 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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -455.719347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719347 (E_RNA) where: Base-Base interactions energy: -302.680 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.018 local terms energy: -153.021764 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -451.460087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460087 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -138.713 Base-Backbone interact. energy: 2.575 local terms energy: -150.254596 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -433.693499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.693499 (E_RNA) where: Base-Base interactions energy: -292.050 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.354 local terms energy: -141.290223 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -436.433863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.433863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.433863 (E_RNA) where: Base-Base interactions energy: -298.177 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.015 local terms energy: -138.241658 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -380.558011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.558011 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -104.014 Base-Backbone interact. energy: -1.109 local terms energy: -124.520398 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -26.311 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -404.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.488294 (E_RNA) where: Base-Base interactions energy: -274.754 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.073 local terms energy: -129.661265 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -333.467231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.467231 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.427 local terms energy: -107.726321 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -281.675450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.675450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675450 (E_RNA) where: Base-Base interactions energy: -176.500 where: short stacking energy: -76.577 Base-Backbone interact. energy: 0.920 local terms energy: -106.095354 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -21.832 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -137.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.291236 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -49.802 Base-Backbone interact. energy: 0.719 local terms energy: -83.870677 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -195.540061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.540061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.540061 (E_RNA) where: Base-Base interactions energy: -112.945 where: short stacking energy: -68.137 Base-Backbone interact. energy: 0.573 local terms energy: -83.168394 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -473.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.079254 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.143 local terms energy: -149.558012 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -457.083466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.083466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.083466 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.006 local terms energy: -157.276223 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.662 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -452.875521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.875521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.875521 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.564 local terms energy: -151.673497 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -429.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.575284 (E_RNA) where: Base-Base interactions energy: -288.735 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.954 local terms energy: -139.886172 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -384.699223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699223 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.114 local terms energy: -126.270972 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -367.109772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.109772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.109772 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -100.631 Base-Backbone interact. energy: -1.160 local terms energy: -125.973365 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.559 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -353.497106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.497106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.497106 (E_RNA) where: Base-Base interactions energy: -243.158 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.689 local terms energy: -109.649378 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -15.517 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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -301.342458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.342458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.342458 (E_RNA) where: Base-Base interactions energy: -192.941 where: short stacking energy: -92.562 Base-Backbone interact. energy: 0.094 local terms energy: -108.495782 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -26.029 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -198.614851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.614851 (E_RNA) where: Base-Base interactions energy: -104.488 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.320 local terms energy: -93.806570 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -134.710196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.710196 (E_RNA) where: Base-Base interactions energy: -48.038 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.331 local terms energy: -86.341925 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -468.449525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.449525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.449525 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.577 local terms energy: -151.032824 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -455.354784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.354784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.354784 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.631 local terms energy: -145.004004 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -440.774277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.774277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.774277 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -129.667 Base-Backbone interact. energy: 1.031 local terms energy: -149.802474 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -431.866307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.866307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.866307 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.180 local terms energy: -142.449400 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -406.723330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.723330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.723330 (E_RNA) where: Base-Base interactions energy: -263.471 where: short stacking energy: -124.034 Base-Backbone interact. energy: -1.198 local terms energy: -142.054581 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -367.996427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.996427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.996427 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.222 local terms energy: -122.741152 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -26.685 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -354.230530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.230530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.230530 (E_RNA) where: Base-Base interactions energy: -241.105 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.447 local terms energy: -112.678148 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -285.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.011371 (E_RNA) where: Base-Base interactions energy: -171.115 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.372 local terms energy: -113.524090 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -21.681 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -195.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.955258 (E_RNA) where: Base-Base interactions energy: -101.644 where: short stacking energy: -61.990 Base-Backbone interact. energy: 0.569 local terms energy: -94.880440 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -12.836 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.413112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.413112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.413112 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.128 local terms energy: -79.837625 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -18.209 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -463.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031654 (E_RNA) where: Base-Base interactions energy: -316.409 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.053 local terms energy: -146.569665 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -458.302768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.302768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.302768 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.002 local terms energy: -150.364362 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -459.695609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.695609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.695609 (E_RNA) where: Base-Base interactions energy: -302.851 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.002 local terms energy: -156.842798 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.982 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -444.319457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.319457 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.035 local terms energy: -140.691558 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -400.732916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.732916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.732916 (E_RNA) where: Base-Base interactions energy: -275.750 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.779 local terms energy: -124.204212 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -377.028889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028889 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -114.878 Base-Backbone interact. energy: 0.564 local terms energy: -124.757560 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -267.230769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230769 (E_RNA) where: Base-Base interactions energy: -177.979 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.599 local terms energy: -88.653575 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -347.571366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571366 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.425 local terms energy: -110.706631 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -203.242166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.242166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.242166 (E_RNA) where: Base-Base interactions energy: -121.739 where: short stacking energy: -68.959 Base-Backbone interact. energy: 1.306 local terms energy: -82.809210 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -147.411211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.411211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.411211 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.346 local terms energy: -81.303657 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -463.470755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470755 (E_RNA) where: Base-Base interactions energy: -316.002 where: short stacking energy: -141.057 Base-Backbone interact. energy: 0.324 local terms energy: -147.793309 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -447.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622943 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.141 local terms energy: -148.992874 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -438.398651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.398651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.398651 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.073 local terms energy: -138.263416 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -424.993339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.993339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.993339 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.115 local terms energy: -139.387708 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.067 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -384.955656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.955656 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.463 local terms energy: -125.042371 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.691 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -380.840217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840217 (E_RNA) where: Base-Base interactions energy: -256.206 where: short stacking energy: -111.589 Base-Backbone interact. energy: 3.838 local terms energy: -128.472066 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.158 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -309.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.806440 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.834 local terms energy: -113.094597 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -351.857737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.857737 (E_RNA) where: Base-Base interactions energy: -230.284 where: short stacking energy: -102.943 Base-Backbone interact. energy: 0.059 local terms energy: -121.633055 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -26.214 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: 165 Temperature: 1.300000 Total energy: -220.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.568077 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.277 local terms energy: -98.421149 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -14.303 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -128.188018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.188018 (E_RNA) where: Base-Base interactions energy: -53.571 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.169 local terms energy: -74.447996 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: 0.559 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -460.913734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.913734 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.121 local terms energy: -153.687245 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.417 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -450.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704662 (E_RNA) where: Base-Base interactions energy: -309.856 where: short stacking energy: -141.541 Base-Backbone interact. energy: -1.070 local terms energy: -139.778388 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -441.397815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.397815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397815 (E_RNA) where: Base-Base interactions energy: -290.274 where: short stacking energy: -129.428 Base-Backbone interact. energy: 0.187 local terms energy: -151.311317 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.286 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -415.134761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.134761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.134761 (E_RNA) where: Base-Base interactions energy: -282.390 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.348 local terms energy: -132.396580 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -380.421455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421455 (E_RNA) where: Base-Base interactions energy: -248.367 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.739 local terms energy: -131.315546 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -366.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.761712 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -111.302 Base-Backbone interact. energy: 1.825 local terms energy: -118.160284 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -360.954747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954747 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.295 local terms energy: -117.027589 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -281.235899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.235899 (E_RNA) where: Base-Base interactions energy: -184.554 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.330 local terms energy: -96.352659 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -146.977252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.977252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.977252 (E_RNA) where: Base-Base interactions energy: -53.985 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.414 local terms energy: -92.578872 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -204.526846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526846 (E_RNA) where: Base-Base interactions energy: -117.647 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.154 local terms energy: -86.725007 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -9.198 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -453.988041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.988041 (E_RNA) where: Base-Base interactions energy: -300.151 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.102 local terms energy: -153.734813 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -449.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.225019 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.137 local terms energy: -135.750843 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.482 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: 167 Temperature: 1.000000 Total energy: -439.171867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171867 (E_RNA) where: Base-Base interactions energy: -302.088 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.001 local terms energy: -137.082338 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -372.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410320 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.778 local terms energy: -130.936661 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -29.233 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -420.157514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.157514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.157514 (E_RNA) where: Base-Base interactions energy: -290.751 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.657 local terms energy: -128.749278 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -354.199864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.199864 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.242 local terms energy: -126.654198 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -375.835585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.835585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.835585 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.340 local terms energy: -108.500893 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -272.322357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.322357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.322357 (E_RNA) where: Base-Base interactions energy: -180.448 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.805 local terms energy: -91.069637 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -14.837 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -151.197789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.197789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.197789 (E_RNA) where: Base-Base interactions energy: -64.324 where: short stacking energy: -63.815 Base-Backbone interact. energy: -2.728 local terms energy: -84.145224 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -209.908406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.908406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.908406 (E_RNA) where: Base-Base interactions energy: -120.370 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.912 local terms energy: -88.626429 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -4.942 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -453.565774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565774 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.164 local terms energy: -143.816680 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -449.265124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.265124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.265124 (E_RNA) where: Base-Base interactions energy: -303.914 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.158 local terms energy: -145.193469 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -434.745129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745129 (E_RNA) where: Base-Base interactions energy: -305.268 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.272 local terms energy: -129.204853 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.635 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -357.401830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.401830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.401830 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.944 local terms energy: -111.983094 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -432.540902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540902 (E_RNA) where: Base-Base interactions energy: -287.173 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.008 local terms energy: -145.360228 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -42.917 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -385.646556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.646556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646556 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.987 local terms energy: -116.112243 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -27.929 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -344.918295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.918295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918295 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -94.098 Base-Backbone interact. energy: 0.149 local terms energy: -110.128352 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -18.540 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -285.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464733 (E_RNA) where: Base-Base interactions energy: -193.612 where: short stacking energy: -77.555 Base-Backbone interact. energy: 0.461 local terms energy: -92.313705 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -13.145 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: 168 Temperature: 1.300000 Total energy: -213.316354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316354 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.821 local terms energy: -94.043221 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -5.831 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -130.627305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.627305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.627305 (E_RNA) where: Base-Base interactions energy: -49.872 where: short stacking energy: -47.158 Base-Backbone interact. energy: 2.339 local terms energy: -83.093460 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -456.765072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.765072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.765072 (E_RNA) where: Base-Base interactions energy: -307.301 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.342 local terms energy: -149.122024 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -40.875 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -454.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670579 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.237 local terms energy: -144.631039 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -41.490 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -439.141327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.141327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.141327 (E_RNA) where: Base-Base interactions energy: -289.122 where: short stacking energy: -120.202 Base-Backbone interact. energy: -1.390 local terms energy: -148.630014 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.907 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -425.380861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.380861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.380861 (E_RNA) where: Base-Base interactions energy: -289.224 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.055 local terms energy: -136.102284 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.680 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -348.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261504 (E_RNA) where: Base-Base interactions energy: -231.242 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.421 local terms energy: -116.598827 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -384.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161975 (E_RNA) where: Base-Base interactions energy: -244.172 where: short stacking energy: -100.372 Base-Backbone interact. energy: 0.026 local terms energy: -140.016464 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -27.341 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -353.998092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.998092 (E_RNA) where: Base-Base interactions energy: -237.483 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.786 local terms energy: -115.729332 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -277.884344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884344 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -86.672 Base-Backbone interact. energy: 1.441 local terms energy: -93.775840 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -195.913711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.913711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.913711 (E_RNA) where: Base-Base interactions energy: -117.984 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.169 local terms energy: -77.760112 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -6.325 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -149.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222070 (E_RNA) where: Base-Base interactions energy: -61.391 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.133 local terms energy: -87.698544 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -466.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287893 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.044 local terms energy: -149.882651 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -43.073 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -454.079952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.079952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.079952 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.013 local terms energy: -157.894344 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -24.527 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -431.251072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.251072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251072 (E_RNA) where: Base-Base interactions energy: -286.549 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.149 local terms energy: -144.552708 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -439.199278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.199278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.199278 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.255 local terms energy: -134.997807 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.423 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: 170 Temperature: 1.100000 Total energy: -360.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305834 (E_RNA) where: Base-Base interactions energy: -237.998 where: short stacking energy: -106.052 Base-Backbone interact. energy: 0.587 local terms energy: -122.894788 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -29.616 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -358.404512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404512 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.361 local terms energy: -123.151530 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.230 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -379.084553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084553 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.429 local terms energy: -128.877385 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -250.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066683 (E_RNA) where: Base-Base interactions energy: -156.021 where: short stacking energy: -68.958 Base-Backbone interact. energy: 1.379 local terms energy: -95.425332 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -226.173260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173260 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -71.214 Base-Backbone interact. energy: -0.279 local terms energy: -95.207226 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -8.626 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: 170 Temperature: 1.350000 Total energy: -135.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.226664 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.572 local terms energy: -85.969651 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -456.694141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694141 (E_RNA) where: Base-Base interactions energy: -303.758 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.123 local terms energy: -152.812391 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -453.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419642 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.548 local terms energy: -149.013079 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.635 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -428.198484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.198484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.198484 (E_RNA) where: Base-Base interactions energy: -288.202 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.535 local terms energy: -139.460906 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.773 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -439.435992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435992 (E_RNA) where: Base-Base interactions energy: -292.603 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.055 local terms energy: -146.777831 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -380.739745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.739745 (E_RNA) where: Base-Base interactions energy: -251.266 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.519 local terms energy: -128.954416 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -374.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460465 (E_RNA) where: Base-Base interactions energy: -254.390 where: short stacking energy: -105.697 Base-Backbone interact. energy: 3.714 local terms energy: -123.784107 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -360.749281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749281 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.907 local terms energy: -120.517174 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -217.161027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.161027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161027 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.385 local terms energy: -82.372521 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -220.161589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.161589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.161589 (E_RNA) where: Base-Base interactions energy: -121.468 where: short stacking energy: -66.413 Base-Backbone interact. energy: 6.342 local terms energy: -105.036466 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -124.694637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.694637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.694637 (E_RNA) where: Base-Base interactions energy: -45.670 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.440 local terms energy: -78.583987 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.133 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -470.117021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.117021 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.008 local terms energy: -158.152622 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.531 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -457.260272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260272 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -146.725 Base-Backbone interact. energy: 1.042 local terms energy: -152.537463 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -454.101548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.101548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.101548 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.077 local terms energy: -151.346977 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.915 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -411.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.692981 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -133.377 Base-Backbone interact. energy: 1.217 local terms energy: -133.381791 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -376.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327723 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.210 local terms energy: -122.263019 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -369.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.280077 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -113.468 Base-Backbone interact. energy: 1.507 local terms energy: -118.180959 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -29.591 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -348.028916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.028916 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -91.560 Base-Backbone interact. energy: 3.783 local terms energy: -114.358784 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -22.764 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -219.719699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.719699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.719699 (E_RNA) where: Base-Base interactions energy: -130.306 where: short stacking energy: -64.804 Base-Backbone interact. energy: 0.099 local terms energy: -89.512573 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -220.901807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.901807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.901807 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.302 local terms energy: -82.123677 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.010 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -129.929262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.929262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.929262 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -41.266 Base-Backbone interact. energy: 1.246 local terms energy: -74.562743 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: 4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -472.683481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683481 (E_RNA) where: Base-Base interactions energy: -313.781 where: short stacking energy: -140.337 Base-Backbone interact. energy: 0.069 local terms energy: -158.971799 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -449.254468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.254468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.254468 (E_RNA) where: Base-Base interactions energy: -290.741 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.897 local terms energy: -157.616408 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -437.871830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.871830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.871830 (E_RNA) where: Base-Base interactions energy: -296.017 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.003 local terms energy: -141.851976 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -423.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.990540 (E_RNA) where: Base-Base interactions energy: -291.098 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.579 local terms energy: -132.313672 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.751 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -394.309762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309762 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.158 local terms energy: -138.893994 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -347.467960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.467960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.467960 (E_RNA) where: Base-Base interactions energy: -228.578 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.267 local terms energy: -118.622221 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -348.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.662563 (E_RNA) where: Base-Base interactions energy: -245.800 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.893 local terms energy: -101.969132 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -232.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.766261 (E_RNA) where: Base-Base interactions energy: -142.416 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.680 local terms energy: -89.670094 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -266.350478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.350478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.350478 (E_RNA) where: Base-Base interactions energy: -162.865 where: short stacking energy: -76.540 Base-Backbone interact. energy: -1.372 local terms energy: -102.112617 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -133.559176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.559176 (E_RNA) where: Base-Base interactions energy: -54.220 where: short stacking energy: -44.442 Base-Backbone interact. energy: 0.523 local terms energy: -79.861720 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: 8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -459.730614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.730614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.730614 (E_RNA) where: Base-Base interactions energy: -315.632 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.070 local terms energy: -144.028380 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -445.958453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958453 (E_RNA) where: Base-Base interactions energy: -311.942 where: short stacking energy: -139.827 Base-Backbone interact. energy: 0.599 local terms energy: -134.614853 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -457.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.828011 (E_RNA) where: Base-Base interactions energy: -298.880 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.067 local terms energy: -158.881151 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.888 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -427.438057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.438057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.438057 (E_RNA) where: Base-Base interactions energy: -291.669 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.144 local terms energy: -135.624339 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -395.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556860 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.350 local terms energy: -126.508201 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -32.535 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: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -350.419318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419318 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -95.159 Base-Backbone interact. energy: -0.236 local terms energy: -122.038905 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.326 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -332.103626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.103626 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.365 local terms energy: -114.097250 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -19.670 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -252.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.785353 (E_RNA) where: Base-Base interactions energy: -151.353 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.640 local terms energy: -100.791805 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -14.436 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -277.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.642333 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.043 local terms energy: -103.394610 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -23.660 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -129.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.824725 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.125 local terms energy: -87.306433 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.132 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -459.165525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.165525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.165525 (E_RNA) where: Base-Base interactions energy: -302.434 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.948 local terms energy: -155.783050 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.028 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -460.638563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.638563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.638563 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.269 local terms energy: -146.734462 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -436.798640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.798640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.798640 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -130.603 Base-Backbone interact. energy: 1.220 local terms energy: -139.555261 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -424.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.163877 (E_RNA) where: Base-Base interactions energy: -303.750 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.143 local terms energy: -120.270363 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -406.141132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.141132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.141132 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.070 local terms energy: -138.961627 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -362.612015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.612015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612015 (E_RNA) where: Base-Base interactions energy: -240.598 where: short stacking energy: -99.394 Base-Backbone interact. energy: 0.349 local terms energy: -122.362692 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.262 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: 175 Temperature: 1.200000 Total energy: -326.581137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.581137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.581137 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.673 local terms energy: -112.913100 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -305.079309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.079309 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.342 local terms energy: -113.692658 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -234.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.986134 (E_RNA) where: Base-Base interactions energy: -138.707 where: short stacking energy: -70.086 Base-Backbone interact. energy: -0.764 local terms energy: -95.514384 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -7.427 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -139.455042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.455042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.455042 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -52.237 Base-Backbone interact. energy: 0.824 local terms energy: -87.294495 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -2.970 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -457.160989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.160989 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.101 local terms energy: -152.988364 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -448.286486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.286486 (E_RNA) where: Base-Base interactions energy: -292.276 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.313 local terms energy: -155.697095 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -40.379 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -448.083473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.083473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.083473 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.002 local terms energy: -149.109702 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -408.888772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.888772 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.997 local terms energy: -123.813891 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -382.052226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.052226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.052226 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -122.200 Base-Backbone interact. energy: -0.113 local terms energy: -129.119091 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -382.993273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.993273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.993273 (E_RNA) where: Base-Base interactions energy: -259.077 where: short stacking energy: -107.490 Base-Backbone interact. energy: -1.370 local terms energy: -122.546234 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -25.776 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: 176 Temperature: 1.200000 Total energy: -293.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.138220 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -79.073 Base-Backbone interact. energy: -1.366 local terms energy: -99.069848 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -342.786472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.786472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786472 (E_RNA) where: Base-Base interactions energy: -227.601 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.252 local terms energy: -114.932570 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -203.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.368832 (E_RNA) where: Base-Base interactions energy: -117.629 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.000 local terms energy: -85.739220 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -137.224633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.224633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.224633 (E_RNA) where: Base-Base interactions energy: -53.598 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.506 local terms energy: -84.132310 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -453.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324138 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.075 local terms energy: -142.528390 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -460.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901451 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.367 local terms energy: -147.482070 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -441.803875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.803875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.803875 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.411 local terms energy: -147.588277 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -407.116222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.116222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116222 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.213 local terms energy: -133.626688 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -36.086 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -399.421871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.421871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421871 (E_RNA) where: Base-Base interactions energy: -264.307 where: short stacking energy: -125.023 Base-Backbone interact. energy: 0.010 local terms energy: -135.124464 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -389.289436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.289436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.289436 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -111.677 Base-Backbone interact. energy: -0.221 local terms energy: -126.014816 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -281.568787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.568787 (E_RNA) where: Base-Base interactions energy: -173.657 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.169 local terms energy: -107.743073 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -345.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.082199 (E_RNA) where: Base-Base interactions energy: -241.738 where: short stacking energy: -99.152 Base-Backbone interact. energy: 1.364 local terms energy: -104.708971 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -231.006134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.006134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006134 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -78.448 Base-Backbone interact. energy: 0.054 local terms energy: -89.056594 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -12.312 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -135.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.218641 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.484 local terms energy: -83.861751 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -460.091631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.091631 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.185 local terms energy: -145.380850 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.692 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -463.040179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.040179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040179 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.260 local terms energy: -148.737142 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.693 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -445.236819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236819 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.013 local terms energy: -140.726189 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -426.265595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.265595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.265595 (E_RNA) where: Base-Base interactions energy: -301.735 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.672 local terms energy: -123.858581 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.089 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -381.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374636 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.358 local terms energy: -118.420973 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -24.996 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -354.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.550263 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -110.788 Base-Backbone interact. energy: -0.470 local terms energy: -105.200017 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -23.848 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: 178 Temperature: 1.200000 Total energy: -317.331937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.331937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.331937 (E_RNA) where: Base-Base interactions energy: -208.072 where: short stacking energy: -78.986 Base-Backbone interact. energy: 0.446 local terms energy: -109.705517 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -296.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352247 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.475 local terms energy: -106.070218 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -233.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542758 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.295 local terms energy: -97.325485 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.577 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -141.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.291222 (E_RNA) where: Base-Base interactions energy: -46.176 where: short stacking energy: -31.199 Base-Backbone interact. energy: -0.640 local terms energy: -94.475785 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.291 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -462.654649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.654649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.654649 (E_RNA) where: Base-Base interactions energy: -316.246 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.335 local terms energy: -146.073958 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -463.090382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090382 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.295 local terms energy: -155.829598 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -453.176463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.176463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.176463 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -143.238 Base-Backbone interact. energy: 0.145 local terms energy: -144.336755 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -43.042 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -432.609944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.609944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.609944 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.455 local terms energy: -144.393446 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -360.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.908276 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -119.919 Base-Backbone interact. energy: 1.852 local terms energy: -112.923688 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -27.204 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -347.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.467670 (E_RNA) where: Base-Base interactions energy: -231.781 where: short stacking energy: -94.061 Base-Backbone interact. energy: 1.090 local terms energy: -116.776243 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -345.909751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.909751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.909751 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -94.244 Base-Backbone interact. energy: -2.177 local terms energy: -123.157876 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -287.166711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.166711 (E_RNA) where: Base-Base interactions energy: -197.857 where: short stacking energy: -87.653 Base-Backbone interact. energy: 2.084 local terms energy: -91.393332 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -216.405588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.405588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.405588 (E_RNA) where: Base-Base interactions energy: -117.614 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.254 local terms energy: -98.537689 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -136.208872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208872 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -26.646 Base-Backbone interact. energy: 0.973 local terms energy: -83.032566 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -457.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.973335 (E_RNA) where: Base-Base interactions energy: -315.123 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.106 local terms energy: -142.743786 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.382 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -443.764379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.764379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.764379 (E_RNA) where: Base-Base interactions energy: -294.503 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.752 local terms energy: -148.509851 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -41.365 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -433.841901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.841901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841901 (E_RNA) where: Base-Base interactions energy: -293.833 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.023 local terms energy: -139.985685 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -39.718 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -415.264428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.264428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.264428 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.203 local terms energy: -137.876580 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -384.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.504484 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.137 local terms energy: -131.659970 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -361.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.434846 (E_RNA) where: Base-Base interactions energy: -245.328 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.591 local terms energy: -115.515190 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.943 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -334.689878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689878 (E_RNA) where: Base-Base interactions energy: -212.009 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.528 local terms energy: -122.152737 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -273.412307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.412307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.412307 (E_RNA) where: Base-Base interactions energy: -168.742 where: short stacking energy: -75.610 Base-Backbone interact. energy: 0.766 local terms energy: -105.436154 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -202.653034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653034 (E_RNA) where: Base-Base interactions energy: -116.103 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.268 local terms energy: -86.282284 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.767 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: 180 Temperature: 1.350000 Total energy: -129.718799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.718799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.718799 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -29.646 Base-Backbone interact. energy: 0.109 local terms energy: -79.281695 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -462.897407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.897407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.897407 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -148.167 Base-Backbone interact. energy: 0.034 local terms energy: -142.193381 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -448.680145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.680145 (E_RNA) where: Base-Base interactions energy: -312.861 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.064 local terms energy: -135.756037 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -430.855130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.855130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855130 (E_RNA) where: Base-Base interactions energy: -292.853 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.190 local terms energy: -137.812553 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.726 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -416.045476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.045476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.045476 (E_RNA) where: Base-Base interactions energy: -279.356 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.024 local terms energy: -136.665797 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -36.327 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: 181 Temperature: 1.100000 Total energy: -396.776719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.776719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776719 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -107.654 Base-Backbone interact. energy: -1.283 local terms energy: -127.039897 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -27.212 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -360.911823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.911823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.911823 (E_RNA) where: Base-Base interactions energy: -236.256 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.379 local terms energy: -124.276342 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -26.837 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: 181 Temperature: 1.200000 Total energy: -356.623426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623426 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -104.741 Base-Backbone interact. energy: -1.000 local terms energy: -109.892886 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -22.840 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -272.499043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.499043 (E_RNA) where: Base-Base interactions energy: -165.839 where: short stacking energy: -77.137 Base-Backbone interact. energy: -0.904 local terms energy: -105.755741 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -227.890779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890779 (E_RNA) where: Base-Base interactions energy: -134.699 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.224 local terms energy: -92.967698 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -132.017788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.017788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.017788 (E_RNA) where: Base-Base interactions energy: -55.683 where: short stacking energy: -50.096 Base-Backbone interact. energy: 1.073 local terms energy: -77.408081 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -459.421868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.421868 (E_RNA) where: Base-Base interactions energy: -305.949 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.097 local terms energy: -153.375771 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -464.138721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.138721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138721 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.248 local terms energy: -151.928638 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.341 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -438.512052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.512052 (E_RNA) where: Base-Base interactions energy: -297.139 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.424 local terms energy: -140.949469 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -400.157247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.157247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.157247 (E_RNA) where: Base-Base interactions energy: -275.457 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.809 local terms energy: -123.891332 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -29.384 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -377.606137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.606137 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.551 local terms energy: -122.185865 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -27.859 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -363.972278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972278 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.475 local terms energy: -122.043999 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -338.792720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792720 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.164 local terms energy: -111.249028 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -260.038975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.038975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.038975 (E_RNA) where: Base-Base interactions energy: -182.395 where: short stacking energy: -89.632 Base-Backbone interact. energy: 2.615 local terms energy: -80.259458 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -219.382966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.382966 (E_RNA) where: Base-Base interactions energy: -137.068 where: short stacking energy: -83.155 Base-Backbone interact. energy: -1.373 local terms energy: -80.941870 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -5.860 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -124.981042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.981042 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -37.112 Base-Backbone interact. energy: 2.509 local terms energy: -76.846761 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -461.581603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.581603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.581603 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.827 local terms energy: -160.181673 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -456.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.303487 (E_RNA) where: Base-Base interactions energy: -309.099 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.038 local terms energy: -147.167182 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -451.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.714323 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.197 local terms energy: -139.449928 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -404.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.348413 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -118.292 Base-Backbone interact. energy: -1.473 local terms energy: -130.821704 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -30.251 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -372.858393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.858393 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.129 local terms energy: -107.646224 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -346.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.464396 (E_RNA) where: Base-Base interactions energy: -215.761 where: short stacking energy: -97.691 Base-Backbone interact. energy: -1.109 local terms energy: -129.594667 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.930 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -346.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.254796 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -105.629 Base-Backbone interact. energy: 1.591 local terms energy: -107.675193 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -267.396387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.396387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.396387 (E_RNA) where: Base-Base interactions energy: -176.347 where: short stacking energy: -89.341 Base-Backbone interact. energy: 0.517 local terms energy: -91.566755 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -15.866 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -226.584290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.584290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.584290 (E_RNA) where: Base-Base interactions energy: -129.811 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.212 local terms energy: -96.561377 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -128.374063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.374063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.374063 (E_RNA) where: Base-Base interactions energy: -52.429 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.736 local terms energy: -75.209178 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: 3.334 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -463.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.832987 (E_RNA) where: Base-Base interactions energy: -310.496 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.034 local terms energy: -153.303464 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.795 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -453.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.076932 (E_RNA) where: Base-Base interactions energy: -301.427 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.523 local terms energy: -151.127579 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -427.373680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373680 (E_RNA) where: Base-Base interactions energy: -290.606 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.409 local terms energy: -136.359143 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -415.197537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.197537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.197537 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.201 local terms energy: -124.521063 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -34.963 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: 184 Temperature: 1.100000 Total energy: -382.909325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.909325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.909325 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.323 local terms energy: -114.290802 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -326.676325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.676325 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.132 local terms energy: -101.634079 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -271.958980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958980 (E_RNA) where: Base-Base interactions energy: -174.939 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.362 local terms energy: -96.657221 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -12.635 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -328.426003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.426003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.426003 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.344 local terms energy: -114.022862 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -230.003554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.003554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.003554 (E_RNA) where: Base-Base interactions energy: -127.951 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.293 local terms energy: -101.759903 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.480856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.480856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.480856 (E_RNA) where: Base-Base interactions energy: -48.721 where: short stacking energy: -40.893 Base-Backbone interact. energy: -0.503 local terms energy: -86.257063 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -467.883188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883188 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.159 local terms energy: -150.824424 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -43.982 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -445.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.835783 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.103 local terms energy: -146.369566 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.758 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -448.691135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.691135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691135 (E_RNA) where: Base-Base interactions energy: -307.472 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.009 local terms energy: -141.210460 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -41.487 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -423.891626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.891626 (E_RNA) where: Base-Base interactions energy: -292.192 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.269 local terms energy: -131.431087 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.039 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -380.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545153 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.562 local terms energy: -115.557409 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -328.141263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141263 (E_RNA) where: Base-Base interactions energy: -213.815 where: short stacking energy: -96.817 Base-Backbone interact. energy: -1.207 local terms energy: -113.119897 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -22.076 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -266.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.507041 (E_RNA) where: Base-Base interactions energy: -163.256 where: short stacking energy: -78.374 Base-Backbone interact. energy: -0.696 local terms energy: -102.555558 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -310.847551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.847551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.847551 (E_RNA) where: Base-Base interactions energy: -193.509 where: short stacking energy: -99.913 Base-Backbone interact. energy: 0.355 local terms energy: -117.693473 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -213.713568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.713568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713568 (E_RNA) where: Base-Base interactions energy: -109.653 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.307 local terms energy: -103.753538 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -132.014718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.014718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.014718 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -37.397 Base-Backbone interact. energy: -0.427 local terms energy: -82.132792 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -460.073990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.073990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.073990 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.097 local terms energy: -153.646502 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -42.752 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -428.211003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.211003 (E_RNA) where: Base-Base interactions energy: -285.237 where: short stacking energy: -134.558 Base-Backbone interact. energy: -0.015 local terms energy: -142.958075 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -446.047927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047927 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.080 local terms energy: -136.340936 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -412.556140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.556140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.556140 (E_RNA) where: Base-Base interactions energy: -287.668 where: short stacking energy: -131.909 Base-Backbone interact. energy: 1.180 local terms energy: -126.068682 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -345.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809304 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.643 local terms energy: -108.389115 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -16.670 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -370.933632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.933632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.933632 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -113.461 Base-Backbone interact. energy: 5.808 local terms energy: -111.401174 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -300.824537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.824537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.824537 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.178 local terms energy: -122.128129 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -19.283 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -204.173922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.173922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.173922 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -53.301 Base-Backbone interact. energy: 0.500 local terms energy: -103.057077 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -212.001005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.001005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001005 (E_RNA) where: Base-Base interactions energy: -121.171 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.379 local terms energy: -90.450469 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -3.916 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -150.044844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.044844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.044844 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.203 local terms energy: -91.189699 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -458.502490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.502490 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -144.132 Base-Backbone interact. energy: 0.156 local terms energy: -142.282978 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.481 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -444.094619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.094619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094619 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.201 local terms energy: -150.287357 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.192 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -452.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192879 (E_RNA) where: Base-Base interactions energy: -308.957 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.023 local terms energy: -143.212742 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -47.379 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -422.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.352060 (E_RNA) where: Base-Base interactions energy: -280.408 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.019 local terms energy: -141.925071 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -15.375 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -369.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554821 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.828 local terms energy: -113.315050 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -354.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315550 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.425 local terms energy: -111.570400 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -320.123301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.123301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.123301 (E_RNA) where: Base-Base interactions energy: -211.950 where: short stacking energy: -101.776 Base-Backbone interact. energy: 0.050 local terms energy: -108.223792 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -231.290226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.290226 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.348 local terms energy: -93.598521 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -3.466 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -217.610172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.610172 (E_RNA) where: Base-Base interactions energy: -120.966 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.241 local terms energy: -96.402756 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -128.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.860291 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.536 local terms energy: -78.472571 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -0.765 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -469.239148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.239148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239148 (E_RNA) where: Base-Base interactions energy: -309.391 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.003 local terms energy: -159.845144 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -453.282840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.282840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.282840 (E_RNA) where: Base-Base interactions energy: -305.109 where: short stacking energy: -134.247 Base-Backbone interact. energy: -0.529 local terms energy: -147.645352 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -447.476415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.476415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476415 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.061 local terms energy: -148.910800 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -413.863246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.863246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.863246 (E_RNA) where: Base-Base interactions energy: -271.907 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.201 local terms energy: -141.755245 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -379.645083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645083 (E_RNA) where: Base-Base interactions energy: -274.980 where: short stacking energy: -126.027 Base-Backbone interact. energy: 6.380 local terms energy: -111.044962 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -13.554 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -351.802940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.802940 (E_RNA) where: Base-Base interactions energy: -227.101 where: short stacking energy: -92.682 Base-Backbone interact. energy: -0.339 local terms energy: -124.362251 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -344.812514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.812514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812514 (E_RNA) where: Base-Base interactions energy: -242.019 where: short stacking energy: -108.469 Base-Backbone interact. energy: 0.592 local terms energy: -103.385558 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -227.840678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.840678 (E_RNA) where: Base-Base interactions energy: -118.323 where: short stacking energy: -69.610 Base-Backbone interact. energy: 0.324 local terms energy: -109.840872 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -136.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.193465 (E_RNA) where: Base-Base interactions energy: -54.459 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.385 local terms energy: -81.350019 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -205.545144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.545144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.545144 (E_RNA) where: Base-Base interactions energy: -120.899 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.162 local terms energy: -84.483880 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -4.421 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -459.837010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.837010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.837010 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.024 local terms energy: -145.417567 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -44.758 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -441.691191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.691191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.691191 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.067 local terms energy: -144.147972 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -440.406175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.406175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.406175 (E_RNA) where: Base-Base interactions energy: -297.532 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.091 local terms energy: -142.783149 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -391.277956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.277956 (E_RNA) where: Base-Base interactions energy: -270.233 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.203 local terms energy: -120.841711 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -420.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.001724 (E_RNA) where: Base-Base interactions energy: -288.288 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.792 local terms energy: -130.922252 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -380.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866972 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.682 local terms energy: -119.237504 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -25.699 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -329.608350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.608350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.608350 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -84.174 Base-Backbone interact. energy: 3.310 local terms energy: -110.685796 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -252.334394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.334394 (E_RNA) where: Base-Base interactions energy: -141.155 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.686 local terms energy: -110.493424 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -140.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.477806 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -37.648 Base-Backbone interact. energy: -0.958 local terms energy: -89.607366 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -138.283709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.283709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.283709 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -50.791 Base-Backbone interact. energy: 0.564 local terms energy: -85.988807 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -462.238299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238299 (E_RNA) where: Base-Base interactions energy: -306.276 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.011 local terms energy: -155.951822 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -448.986797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.986797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.986797 (E_RNA) where: Base-Base interactions energy: -295.093 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.004 local terms energy: -153.889876 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.099 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -449.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.772455 (E_RNA) where: Base-Base interactions energy: -304.656 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.236 local terms energy: -144.880065 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.320 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -387.435072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435072 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.254 local terms energy: -124.251227 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -29.243 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -399.606116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.606116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.606116 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.618 local terms energy: -122.895185 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -389.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527104 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.175 local terms energy: -128.227437 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -313.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.094219 (E_RNA) where: Base-Base interactions energy: -203.179 where: short stacking energy: -89.909 Base-Backbone interact. energy: 1.647 local terms energy: -111.562578 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -222.112773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112773 (E_RNA) where: Base-Base interactions energy: -120.186 where: short stacking energy: -59.112 Base-Backbone interact. energy: -1.470 local terms energy: -100.457050 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -173.749733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.749733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.749733 (E_RNA) where: Base-Base interactions energy: -79.341 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.264 local terms energy: -94.145243 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -129.192369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.192369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.192369 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -41.721 Base-Backbone interact. energy: -0.704 local terms energy: -86.409420 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -462.059473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059473 (E_RNA) where: Base-Base interactions energy: -313.836 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.096 local terms energy: -148.126740 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.680 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -454.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.134023 (E_RNA) where: Base-Base interactions energy: -304.912 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.073 local terms energy: -149.148898 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -454.482930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.482930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.482930 (E_RNA) where: Base-Base interactions energy: -306.076 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.126 local terms energy: -148.281229 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -42.868 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -409.745853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.745853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.745853 (E_RNA) where: Base-Base interactions energy: -287.632 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.270 local terms energy: -121.844599 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.272 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -386.918428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.918428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.918428 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.115 local terms energy: -133.425394 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -358.926628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.926628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.926628 (E_RNA) where: Base-Base interactions energy: -249.043 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.818 local terms energy: -109.065644 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -27.426 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -272.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.807975 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -71.311 Base-Backbone interact. energy: 1.712 local terms energy: -89.976003 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -3.324 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: 191 Temperature: 1.250000 Total energy: -237.721144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.721144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721144 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.142 local terms energy: -94.952204 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -13.937 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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -167.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.203203 (E_RNA) where: Base-Base interactions energy: -76.523 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.347 local terms energy: -90.333135 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -150.472687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.472687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.472687 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.078 local terms energy: -108.341536 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -456.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.702411 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.001 local terms energy: -148.524265 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -456.832212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.832212 (E_RNA) where: Base-Base interactions energy: -309.828 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.018 local terms energy: -146.985837 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -448.843114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.843114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843114 (E_RNA) where: Base-Base interactions energy: -301.576 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.030 local terms energy: -147.236260 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -406.539044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.539044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.539044 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -112.665 Base-Backbone interact. energy: -1.266 local terms energy: -131.404887 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -28.918 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -407.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.043901 (E_RNA) where: Base-Base interactions energy: -275.940 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.556 local terms energy: -130.548095 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -36.137 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -377.212414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.212414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212414 (E_RNA) where: Base-Base interactions energy: -245.897 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.043 local terms energy: -131.272608 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -298.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.196668 (E_RNA) where: Base-Base interactions energy: -182.542 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.384 local terms energy: -115.270076 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -239.169417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.169417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.169417 (E_RNA) where: Base-Base interactions energy: -147.106 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.344 local terms energy: -91.719113 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -181.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.232335 (E_RNA) where: Base-Base interactions energy: -88.604 where: short stacking energy: -48.977 Base-Backbone interact. energy: -1.589 local terms energy: -91.039475 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -137.282163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.282163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.282163 (E_RNA) where: Base-Base interactions energy: -52.732 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.625 local terms energy: -83.925009 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -445.284741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.284741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.284741 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.034 local terms energy: -149.302654 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.960 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -443.583008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.583008 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.078 local terms energy: -131.897227 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.093 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -438.519784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.519784 (E_RNA) where: Base-Base interactions energy: -293.223 where: short stacking energy: -137.173 Base-Backbone interact. energy: 1.244 local terms energy: -146.540561 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.889 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: 193 Temperature: 1.050000 Total energy: -412.239145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.239145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.239145 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -132.722 Base-Backbone interact. energy: 0.730 local terms energy: -131.720582 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -393.483758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.483758 (E_RNA) where: Base-Base interactions energy: -278.124 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.304 local terms energy: -115.055398 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -342.076865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.076865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.076865 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.421 local terms energy: -113.719471 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -295.665475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.665475 (E_RNA) where: Base-Base interactions energy: -198.617 where: short stacking energy: -80.257 Base-Backbone interact. energy: 0.517 local terms energy: -97.565800 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -14.439 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -246.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094191 (E_RNA) where: Base-Base interactions energy: -137.872 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.129 local terms energy: -108.093480 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -16.583 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: 193 Temperature: 1.300000 Total energy: -201.677018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.677018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.677018 (E_RNA) where: Base-Base interactions energy: -102.638 where: short stacking energy: -58.410 Base-Backbone interact. energy: -0.520 local terms energy: -98.519383 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -8.365 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -137.639793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639793 (E_RNA) where: Base-Base interactions energy: -51.835 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.612 local terms energy: -85.192075 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -454.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.737346 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.631 local terms energy: -151.673227 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -450.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679906 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.480 local terms energy: -151.550042 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.942 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -449.588345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588345 (E_RNA) where: Base-Base interactions energy: -312.819 where: short stacking energy: -140.979 Base-Backbone interact. energy: 0.360 local terms energy: -137.130117 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -402.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.839388 (E_RNA) where: Base-Base interactions energy: -294.592 where: short stacking energy: -118.408 Base-Backbone interact. energy: 0.251 local terms energy: -108.498892 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -375.841722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.841722 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.179 local terms energy: -122.163729 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -431.759321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.759321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.759321 (E_RNA) where: Base-Base interactions energy: -291.279 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.093 local terms energy: -140.387196 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -278.761635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.761635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761635 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -71.492 Base-Backbone interact. energy: 0.701 local terms energy: -101.288248 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -236.530155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.530155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.530155 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -78.950 Base-Backbone interact. energy: 3.781 local terms energy: -95.083788 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -17.298 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -197.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.082759 (E_RNA) where: Base-Base interactions energy: -107.793 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.138 local terms energy: -89.151911 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -150.125751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.125751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.125751 (E_RNA) where: Base-Base interactions energy: -75.748 where: short stacking energy: -46.506 Base-Backbone interact. energy: 7.495 local terms energy: -81.872853 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: 0.558 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -464.200764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.200764 (E_RNA) where: Base-Base interactions energy: -313.922 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.002 local terms energy: -150.276619 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -467.867739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.867739 (E_RNA) where: Base-Base interactions energy: -314.632 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.003 local terms energy: -153.232342 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.743 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -438.961001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.961001 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.016 local terms energy: -135.900704 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -42.182 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -403.098187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.098187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.098187 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.763 local terms energy: -136.790779 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -33.525 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -389.567193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.567193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567193 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -111.123 Base-Backbone interact. energy: -1.002 local terms energy: -122.537345 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -414.846241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.846241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.846241 (E_RNA) where: Base-Base interactions energy: -277.663 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.066 local terms energy: -137.117212 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.837 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -319.808203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.808203 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -96.808 Base-Backbone interact. energy: -1.064 local terms energy: -100.509198 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -224.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.748383 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.207 local terms energy: -85.864312 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -8.248 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -245.663722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.663722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.663722 (E_RNA) where: Base-Base interactions energy: -148.817 where: short stacking energy: -66.954 Base-Backbone interact. energy: -1.152 local terms energy: -95.694814 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -16.807 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: 195 Temperature: 1.350000 Total energy: -132.774270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.774270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.774270 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -46.713 Base-Backbone interact. energy: -1.700 local terms energy: -77.871429 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -460.686596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.686596 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.050 local terms energy: -155.004271 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.952 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -465.987534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.987534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.987534 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.034 local terms energy: -145.783839 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -450.626018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.626018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.626018 (E_RNA) where: Base-Base interactions energy: -300.902 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.227 local terms energy: -149.496360 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.777 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -387.184824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184824 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -111.329 Base-Backbone interact. energy: 0.409 local terms energy: -128.946081 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -399.434694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.434694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.434694 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -114.998 Base-Backbone interact. energy: -1.010 local terms energy: -129.881473 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -382.017524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.017524 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.588 local terms energy: -126.433446 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -333.876615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.876615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.876615 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -100.715 Base-Backbone interact. energy: -1.297 local terms energy: -109.882494 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -16.544 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -220.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.057134 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.189 local terms energy: -99.044351 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.161 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -131.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688072 (E_RNA) where: Base-Base interactions energy: -50.955 where: short stacking energy: -38.236 Base-Backbone interact. energy: -0.968 local terms energy: -79.764334 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -142.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.647132 (E_RNA) where: Base-Base interactions energy: -57.408 where: short stacking energy: -47.058 Base-Backbone interact. energy: 5.565 local terms energy: -90.803620 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -0.333 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -467.917768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.917768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.917768 (E_RNA) where: Base-Base interactions energy: -307.279 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.006 local terms energy: -160.633254 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -459.680918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.680918 (E_RNA) where: Base-Base interactions energy: -301.387 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.019 local terms energy: -158.274763 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -460.443159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.443159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.443159 (E_RNA) where: Base-Base interactions energy: -304.716 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.003 local terms energy: -155.724070 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -412.991003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.991003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.991003 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.123 local terms energy: -138.870940 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -35.757 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -373.083382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083382 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.254 local terms energy: -117.412277 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -382.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867125 (E_RNA) where: Base-Base interactions energy: -263.730 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.333 local terms energy: -118.804153 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -353.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.917440 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -100.794 Base-Backbone interact. energy: -1.568 local terms energy: -109.371203 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -225.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.029327 (E_RNA) where: Base-Base interactions energy: -137.383 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.470 local terms energy: -87.176451 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -147.108973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.108973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.108973 (E_RNA) where: Base-Base interactions energy: -60.651 where: short stacking energy: -44.754 Base-Backbone interact. energy: -1.732 local terms energy: -84.725589 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -5.759 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -125.438249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.438249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.438249 (E_RNA) where: Base-Base interactions energy: -44.759 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.661 local terms energy: -80.018567 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 6.101 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -467.814268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814268 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.013 local terms energy: -155.860950 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.585 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -456.102170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.102170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.102170 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.535 local terms energy: -154.238413 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -443.841785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.841785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.841785 (E_RNA) where: Base-Base interactions energy: -293.577 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.002 local terms energy: -150.263538 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.835 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -404.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.667798 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.092 local terms energy: -136.509153 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -390.875055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.875055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875055 (E_RNA) where: Base-Base interactions energy: -254.431 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.592 local terms energy: -135.852578 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -403.360105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.360105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360105 (E_RNA) where: Base-Base interactions energy: -283.246 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.351 local terms energy: -119.763043 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.306 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -317.653051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.653051 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.741 local terms energy: -101.837723 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -18.601 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -241.489754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.489754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489754 (E_RNA) where: Base-Base interactions energy: -152.629 where: short stacking energy: -67.462 Base-Backbone interact. energy: -2.990 local terms energy: -85.871231 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -10.866 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -139.080476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.080476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.080476 (E_RNA) where: Base-Base interactions energy: -50.124 where: short stacking energy: -48.833 Base-Backbone interact. energy: -0.812 local terms energy: -88.144119 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -123.210061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.210061 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -34.067 Base-Backbone interact. energy: 5.924 local terms energy: -74.275593 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -461.554942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554942 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.017 local terms energy: -160.735136 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -451.776693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.776693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.776693 (E_RNA) where: Base-Base interactions energy: -307.486 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.186 local terms energy: -144.104218 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.643 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -440.985319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.985319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985319 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.011 local terms energy: -139.533164 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -393.405009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405009 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.704 local terms energy: -134.456480 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -390.299155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.299155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.299155 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.100 local terms energy: -133.451333 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -399.298355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.298355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.298355 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.117 local terms energy: -115.897527 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -317.950463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.950463 (E_RNA) where: Base-Base interactions energy: -205.748 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.165 local terms energy: -112.037214 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -257.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.475278 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -91.872 Base-Backbone interact. energy: 3.051 local terms energy: -102.879041 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -162.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.231401 (E_RNA) where: Base-Base interactions energy: -70.486 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.398 local terms energy: -91.347472 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -129.234585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.234585 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.568 local terms energy: -68.203936 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -3.719 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -0.565 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: 200 Temperature: 0.900000 Total energy: -452.122575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122575 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.011 local terms energy: -150.012939 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -456.069227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.069227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.069227 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.001 local terms energy: -145.410567 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -429.543813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.543813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543813 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.136 local terms energy: -145.100527 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -387.036158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036158 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -119.394 Base-Backbone interact. energy: 2.578 local terms energy: -126.605842 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -29.698 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -402.445183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.445183 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -112.373 Base-Backbone interact. energy: -1.100 local terms energy: -139.737806 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -388.112731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112731 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.471 local terms energy: -124.418049 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.627 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -282.277330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.277330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.277330 (E_RNA) where: Base-Base interactions energy: -183.017 where: short stacking energy: -86.330 Base-Backbone interact. energy: 0.917 local terms energy: -100.178008 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -10.279 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -242.420322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.420322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.420322 (E_RNA) where: Base-Base interactions energy: -144.358 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.483 local terms energy: -97.579025 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -6.730 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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -146.467935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.467935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.467935 (E_RNA) where: Base-Base interactions energy: -50.918 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.418 local terms energy: -95.131675 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -180.194287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.194287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.194287 (E_RNA) where: Base-Base interactions energy: -100.370 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.517 local terms energy: -79.307100 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -460.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839294 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.017 local terms energy: -148.317041 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -41.406 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -457.865456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.865456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865456 (E_RNA) where: Base-Base interactions energy: -306.702 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.086 local terms energy: -151.077802 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.241 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: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -434.522403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.522403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.522403 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.044 local terms energy: -141.842865 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -408.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007434 (E_RNA) where: Base-Base interactions energy: -270.226 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.062 local terms energy: -137.719161 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.999 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -397.656756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.656756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.656756 (E_RNA) where: Base-Base interactions energy: -263.272 where: short stacking energy: -106.804 Base-Backbone interact. energy: 2.115 local terms energy: -136.500065 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -24.496 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -391.065978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.065978 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.834 local terms energy: -123.179259 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -28.139 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -300.091615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091615 (E_RNA) where: Base-Base interactions energy: -195.115 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.207 local terms energy: -104.769356 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -147.618351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.618351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.618351 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -44.408 Base-Backbone interact. energy: -0.232 local terms energy: -95.808504 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -11.506 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -249.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175839 (E_RNA) where: Base-Base interactions energy: -155.262 where: short stacking energy: -68.431 Base-Backbone interact. energy: 1.211 local terms energy: -95.125235 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.469591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469591 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -63.245 Base-Backbone interact. energy: 0.118 local terms energy: -85.115351 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -8.334 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -464.365720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365720 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.001 local terms energy: -155.214447 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -448.669472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669472 (E_RNA) where: Base-Base interactions energy: -296.545 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.088 local terms energy: -152.036127 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -442.420910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.420910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420910 (E_RNA) where: Base-Base interactions energy: -302.687 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.757 local terms energy: -140.491150 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -406.667494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.667494 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.379 local terms energy: -132.016459 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -405.142740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.142740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.142740 (E_RNA) where: Base-Base interactions energy: -278.053 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.229 local terms energy: -126.860629 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -25.199 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: 202 Temperature: 1.150000 Total energy: -374.582600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.582600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.582600 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.117 local terms energy: -120.835501 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -318.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.764571 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -90.302 Base-Backbone interact. energy: -1.717 local terms energy: -106.175378 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -185.151062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.151062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.151062 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.279 local terms energy: -83.854025 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -5.227 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -220.350001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.350001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.350001 (E_RNA) where: Base-Base interactions energy: -129.145 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.435 local terms energy: -90.770731 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.756 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -224.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.963001 (E_RNA) where: Base-Base interactions energy: -130.495 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.269 local terms energy: -94.198821 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -460.272363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.272363 (E_RNA) where: Base-Base interactions energy: -309.244 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.045 local terms energy: -150.983741 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -461.560934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.560934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.560934 (E_RNA) where: Base-Base interactions energy: -306.460 where: short stacking energy: -143.037 Base-Backbone interact. energy: -0.095 local terms energy: -155.006285 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -442.416066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.416066 (E_RNA) where: Base-Base interactions energy: -301.093 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.022 local terms energy: -141.301237 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -419.420765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.420765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420765 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.352 local terms energy: -129.161985 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -381.026491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.026491 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.814 local terms energy: -127.335682 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -24.660 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: 203 Temperature: 1.150000 Total energy: -336.292847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292847 (E_RNA) where: Base-Base interactions energy: -223.583 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.210 local terms energy: -112.500028 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -23.276 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -393.856094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856094 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -119.703 Base-Backbone interact. energy: -1.175 local terms energy: -116.394617 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -256.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.708156 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.451 local terms energy: -89.756767 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -161.413661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.413661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.413661 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -55.690 Base-Backbone interact. energy: 0.923 local terms energy: -94.867348 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -6.602 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: 203 Temperature: 1.350000 Total energy: -179.936969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.936969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.936969 (E_RNA) where: Base-Base interactions energy: -90.392 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.316 local terms energy: -89.228912 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -2.694 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -458.349189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.349189 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.165 local terms energy: -147.761494 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -439.974399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.974399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974399 (E_RNA) where: Base-Base interactions energy: -295.149 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.298 local terms energy: -144.526877 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -44.697 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -443.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750931 (E_RNA) where: Base-Base interactions energy: -300.782 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.019 local terms energy: -142.950644 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -394.900072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.900072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.900072 (E_RNA) where: Base-Base interactions energy: -270.676 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.209 local terms energy: -124.015009 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -31.480 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -359.091550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.091550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.091550 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.561 local terms energy: -117.269798 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -328.331499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.331499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331499 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.708 local terms energy: -102.564552 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -375.394446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394446 (E_RNA) where: Base-Base interactions energy: -254.646 where: short stacking energy: -110.862 Base-Backbone interact. energy: 0.902 local terms energy: -121.650275 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -297.296707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296707 (E_RNA) where: Base-Base interactions energy: -179.062 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.119 local terms energy: -118.114815 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.219 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -140.572903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572903 (E_RNA) where: Base-Base interactions energy: -47.881 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.319 local terms energy: -92.373482 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -141.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.105860 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.675 local terms energy: -90.037867 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -465.027801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027801 (E_RNA) where: Base-Base interactions energy: -313.851 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.005 local terms energy: -151.171982 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -453.024959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.024959 (E_RNA) where: Base-Base interactions energy: -304.421 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.199 local terms energy: -148.404782 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -42.763 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: 205 Temperature: 1.000000 Total energy: -433.878446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.878446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.878446 (E_RNA) where: Base-Base interactions energy: -301.420 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.319 local terms energy: -132.139978 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -395.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.101974 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.958 local terms energy: -130.141736 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -377.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.308833 (E_RNA) where: Base-Base interactions energy: -249.973 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.492 local terms energy: -126.843469 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -406.614562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.614562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.614562 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.251 local terms energy: -125.749903 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -318.447342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.447342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.447342 (E_RNA) where: Base-Base interactions energy: -222.568 where: short stacking energy: -96.370 Base-Backbone interact. energy: -1.053 local terms energy: -94.826168 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -19.615 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: 205 Temperature: 1.250000 Total energy: -311.252314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.252314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.252314 (E_RNA) where: Base-Base interactions energy: -198.712 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.696 local terms energy: -111.844402 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -143.426480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.426480 (E_RNA) where: Base-Base interactions energy: -63.215 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.441 local terms energy: -79.770632 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.441 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -136.415619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.415619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.415619 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.605 local terms energy: -76.518753 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: 3.903 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -468.876710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.876710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.876710 (E_RNA) where: Base-Base interactions energy: -314.322 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.824 local terms energy: -153.731254 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -453.412478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.412478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412478 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.163 local terms energy: -159.444291 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -411.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469588 (E_RNA) where: Base-Base interactions energy: -284.258 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.909 local terms energy: -126.302494 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -434.925367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.925367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925367 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.004 local terms energy: -144.927582 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -24.010 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -443.018343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.018343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.018343 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -137.141 Base-Backbone interact. energy: 0.624 local terms energy: -140.196138 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -370.219816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.219816 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.148 local terms energy: -109.934511 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.311 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -317.291557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.291557 (E_RNA) where: Base-Base interactions energy: -214.075 where: short stacking energy: -91.685 Base-Backbone interact. energy: 2.004 local terms energy: -105.220087 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -302.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.937361 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -88.068 Base-Backbone interact. energy: 0.475 local terms energy: -111.144557 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -141.293643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.293643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.293643 (E_RNA) where: Base-Base interactions energy: -58.815 where: short stacking energy: -26.210 Base-Backbone interact. energy: 1.901 local terms energy: -84.379802 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: 3.402 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -137.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966393 (E_RNA) where: Base-Base interactions energy: -45.541 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.234 local terms energy: -92.191737 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -466.121811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.121811 (E_RNA) where: Base-Base interactions energy: -311.601 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.044 local terms energy: -154.476505 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -452.621342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621342 (E_RNA) where: Base-Base interactions energy: -295.193 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.046 local terms energy: -157.382245 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -418.858197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.858197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.858197 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -124.562 Base-Backbone interact. energy: 0.429 local terms energy: -132.172954 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -29.797 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -443.504876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.504876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.504876 (E_RNA) where: Base-Base interactions energy: -312.301 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.348 local terms energy: -130.855453 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -423.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965864 (E_RNA) where: Base-Base interactions energy: -293.661 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.151 local terms energy: -130.153680 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -315.510493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.510493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.510493 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -85.929 Base-Backbone interact. energy: -0.865 local terms energy: -103.163101 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -348.892047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.892047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.892047 (E_RNA) where: Base-Base interactions energy: -228.049 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.574 local terms energy: -120.269294 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -26.064 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -293.452919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.452919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.452919 (E_RNA) where: Base-Base interactions energy: -193.184 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.574 local terms energy: -99.694175 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -144.294751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.294751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294751 (E_RNA) where: Base-Base interactions energy: -51.264 where: short stacking energy: -41.324 Base-Backbone interact. energy: 0.197 local terms energy: -93.227906 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -134.805295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.805295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.805295 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -46.008 Base-Backbone interact. energy: -0.415 local terms energy: -87.032537 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -8.929 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -462.591686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.591686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.591686 (E_RNA) where: Base-Base interactions energy: -299.817 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.030 local terms energy: -162.744116 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -454.989490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.989490 (E_RNA) where: Base-Base interactions energy: -307.128 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.055 local terms energy: -147.805899 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.560 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -457.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.924684 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -135.320 Base-Backbone interact. energy: 0.221 local terms energy: -143.597093 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.311 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -411.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.407947 (E_RNA) where: Base-Base interactions energy: -289.892 where: short stacking energy: -128.428 Base-Backbone interact. energy: 0.061 local terms energy: -121.576789 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -424.316394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.316394 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.050 local terms energy: -133.336174 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -329.664007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.664007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.664007 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -99.600 Base-Backbone interact. energy: 0.856 local terms energy: -106.081084 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -21.018 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -298.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.228702 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -104.821 Base-Backbone interact. energy: 1.060 local terms energy: -104.309345 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -350.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733690 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.111 local terms energy: -107.757395 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -149.122140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.122140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.122140 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.717 local terms energy: -88.366221 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -5.036 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -134.237467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.237467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.237467 (E_RNA) where: Base-Base interactions energy: -57.446 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.844 local terms energy: -75.947524 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -462.698675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698675 (E_RNA) where: Base-Base interactions energy: -318.873 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.010 local terms energy: -143.816373 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -467.251378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251378 (E_RNA) where: Base-Base interactions energy: -326.685 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.989 local terms energy: -141.554835 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -450.551118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.551118 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.099 local terms energy: -157.253921 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -445.279937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.279937 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.044 local terms energy: -156.630167 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -387.526173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526173 (E_RNA) where: Base-Base interactions energy: -263.629 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.103 local terms energy: -123.794238 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.781 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -306.721894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.721894 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.378 local terms energy: -109.488723 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -22.174 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -341.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590678 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -102.968 Base-Backbone interact. energy: -2.102 local terms energy: -92.167817 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.089 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -308.181069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.181069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.181069 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.523 local terms energy: -86.792238 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -142.274012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.274012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.274012 (E_RNA) where: Base-Base interactions energy: -67.797 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.339 local terms energy: -74.138431 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: 1.091 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -133.922877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.922877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.922877 (E_RNA) where: Base-Base interactions energy: -49.695 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.349 local terms energy: -83.878040 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -458.849056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849056 (E_RNA) where: Base-Base interactions energy: -303.720 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.039 local terms energy: -155.089595 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -42.884 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -459.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.497600 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -130.186 Base-Backbone interact. energy: 0.421 local terms energy: -137.178072 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.677 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: 210 Temperature: 1.000000 Total energy: -439.879960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.879960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879960 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.211 local terms energy: -147.421740 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -439.829187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.829187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.829187 (E_RNA) where: Base-Base interactions energy: -299.043 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.092 local terms energy: -140.694898 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -375.081713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.081713 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.194 local terms energy: -119.469784 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -294.164471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164471 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -89.886 Base-Backbone interact. energy: 2.045 local terms energy: -103.857229 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -347.432148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.432148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.432148 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.380 local terms energy: -114.054744 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -26.021 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -320.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.454175 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -76.839 Base-Backbone interact. energy: -1.462 local terms energy: -111.038397 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -130.190344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.190344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.190344 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.223 local terms energy: -80.957405 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -1.893 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: 210 Temperature: 1.350000 Total energy: -128.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.100214 (E_RNA) where: Base-Base interactions energy: -56.774 where: short stacking energy: -49.790 Base-Backbone interact. energy: -0.325 local terms energy: -71.001740 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.180 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -451.396973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.396973 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.297 local terms energy: -148.934225 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -462.924468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.924468 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.711 local terms energy: -139.954062 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -39.713 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -440.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.094488 (E_RNA) where: Base-Base interactions energy: -304.916 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.032 local terms energy: -135.146308 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -437.796268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.796268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.796268 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.831 local terms energy: -139.591007 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -408.613982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.613982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.613982 (E_RNA) where: Base-Base interactions energy: -280.880 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.107 local terms energy: -127.626524 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -369.604459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.604459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.604459 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.213 local terms energy: -132.812618 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -291.706775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.706775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.706775 (E_RNA) where: Base-Base interactions energy: -184.246 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.560 local terms energy: -106.901708 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -332.314273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.314273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.314273 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.409 local terms energy: -115.646293 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -17.702 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -139.827997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.827997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.827997 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -44.198 Base-Backbone interact. energy: -1.345 local terms energy: -92.804694 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -15.779 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -138.675726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.675726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.675726 (E_RNA) where: Base-Base interactions energy: -55.550 where: short stacking energy: -38.424 Base-Backbone interact. energy: 0.714 local terms energy: -83.839349 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -469.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749576 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.426 local terms energy: -135.988515 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -438.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.995274 (E_RNA) where: Base-Base interactions energy: -287.760 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.124 local terms energy: -151.111781 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -448.852345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.852345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.852345 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.003 local terms energy: -138.560695 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -432.903782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903782 (E_RNA) where: Base-Base interactions energy: -284.019 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.011 local terms energy: -148.873641 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -404.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.861491 (E_RNA) where: Base-Base interactions energy: -274.874 where: short stacking energy: -124.350 Base-Backbone interact. energy: 0.551 local terms energy: -130.537568 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.535 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -389.400428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400428 (E_RNA) where: Base-Base interactions energy: -257.094 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.078 local terms energy: -132.228465 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.740 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -361.722609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.722609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.722609 (E_RNA) where: Base-Base interactions energy: -246.307 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.769 local terms energy: -114.646822 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -19.545 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -285.901991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.901991 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.247 local terms energy: -94.997063 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -134.076292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076292 (E_RNA) where: Base-Base interactions energy: -48.547 where: short stacking energy: -44.339 Base-Backbone interact. energy: 0.314 local terms energy: -85.843118 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -2.453 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -127.742100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.742100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.742100 (E_RNA) where: Base-Base interactions energy: -47.085 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.886 local terms energy: -79.770980 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: 4.626 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -469.731420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.731420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.731420 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.002 local terms energy: -151.284012 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -452.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.889636 (E_RNA) where: Base-Base interactions energy: -307.253 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.567 local terms energy: -145.069690 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -440.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.500988 (E_RNA) where: Base-Base interactions energy: -288.320 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.158 local terms energy: -152.022687 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.271 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -438.207268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.207268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.207268 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -133.547 Base-Backbone interact. energy: 1.033 local terms energy: -142.989334 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.969 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -367.488371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.488371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488371 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -106.344 Base-Backbone interact. energy: -0.287 local terms energy: -128.322061 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -28.988 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -380.900189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.900189 (E_RNA) where: Base-Base interactions energy: -260.852 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.192 local terms energy: -119.856009 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -370.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.077349 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -96.718 Base-Backbone interact. energy: -1.178 local terms energy: -121.380703 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -26.999 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -246.003665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.003665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003665 (E_RNA) where: Base-Base interactions energy: -139.728 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.141 local terms energy: -106.135043 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -15.504 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -184.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.009068 (E_RNA) where: Base-Base interactions energy: -108.412 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.046 local terms energy: -75.551271 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -16.035 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -134.544358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544358 (E_RNA) where: Base-Base interactions energy: -42.711 where: short stacking energy: -42.102 Base-Backbone interact. energy: -0.480 local terms energy: -91.353363 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -460.152615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.152615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.152615 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.223 local terms energy: -148.742136 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -454.675011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.675011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.675011 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.839 local terms energy: -139.277057 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -36.555 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -461.338060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.338060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.338060 (E_RNA) where: Base-Base interactions energy: -306.649 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.048 local terms energy: -154.640990 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -431.525227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.525227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.525227 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.247 local terms energy: -130.555848 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -391.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877910 (E_RNA) where: Base-Base interactions energy: -270.448 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.766 local terms energy: -120.663458 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -27.708 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -384.013398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013398 (E_RNA) where: Base-Base interactions energy: -262.755 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.404 local terms energy: -120.854549 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -24.088 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -357.779841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.779841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779841 (E_RNA) where: Base-Base interactions energy: -250.996 where: short stacking energy: -97.263 Base-Backbone interact. energy: 1.549 local terms energy: -108.332601 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -19.225 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -250.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.452351 (E_RNA) where: Base-Base interactions energy: -150.215 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.309 local terms energy: -99.927886 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -155.977339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.977339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.977339 (E_RNA) where: Base-Base interactions energy: -65.447 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.462 local terms energy: -90.068965 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -158.881087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.881087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.881087 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.568 local terms energy: -79.954776 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -468.829467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.829467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829467 (E_RNA) where: Base-Base interactions energy: -313.271 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.019 local terms energy: -155.539953 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -455.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120247 (E_RNA) where: Base-Base interactions energy: -296.103 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.010 local terms energy: -159.007561 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.169 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -454.461004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.461004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.461004 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.383 local terms energy: -129.746901 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.411 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -438.703545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.703545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.703545 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.447 local terms energy: -143.551448 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -377.277658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.277658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.277658 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -111.519 Base-Backbone interact. energy: -1.026 local terms energy: -112.198605 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -373.209403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.209403 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -107.192 Base-Backbone interact. energy: -1.002 local terms energy: -111.725516 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -23.103 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: 215 Temperature: 1.200000 Total energy: -340.171173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171173 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.348 local terms energy: -99.665672 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -19.997 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -258.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.129849 (E_RNA) where: Base-Base interactions energy: -170.122 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.002 local terms energy: -88.006235 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -147.387766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.387766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.387766 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.410 local terms energy: -97.570404 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -124.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.452234 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.269 local terms energy: -78.868549 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -4.321 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: 216 Temperature: 0.900000 Total energy: -463.736384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.736384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736384 (E_RNA) where: Base-Base interactions energy: -310.615 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.013 local terms energy: -153.108625 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -45.812 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -444.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.118472 (E_RNA) where: Base-Base interactions energy: -308.713 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.059 local terms energy: -135.347134 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -43.522 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -454.045139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.045139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045139 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.017 local terms energy: -149.840414 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -433.074749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.074749 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.384 local terms energy: -124.225625 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -405.475732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.475732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.475732 (E_RNA) where: Base-Base interactions energy: -265.437 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.617 local terms energy: -139.422449 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -357.334177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.334177 (E_RNA) where: Base-Base interactions energy: -252.019 where: short stacking energy: -105.151 Base-Backbone interact. energy: 2.727 local terms energy: -108.042184 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -367.198277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.198277 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.325 local terms energy: -112.512147 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -233.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441160 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.052 local terms energy: -96.317765 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.741 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -173.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.210212 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.429 local terms energy: -78.532188 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -125.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.880223 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.037 local terms energy: -75.507156 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 0.113 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: 217 Temperature: 0.900000 Total energy: -467.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.172027 (E_RNA) where: Base-Base interactions energy: -309.810 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.046 local terms energy: -157.315938 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -453.928287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.928287 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.107 local terms energy: -141.317065 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -443.473574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.473574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.473574 (E_RNA) where: Base-Base interactions energy: -294.034 where: short stacking energy: -141.722 Base-Backbone interact. energy: 0.264 local terms energy: -149.703737 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -461.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.189157 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.052 local terms energy: -136.479140 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -384.837163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.837163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.837163 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -124.921 Base-Backbone interact. energy: 0.822 local terms energy: -110.961117 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -30.775 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -358.414943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.414943 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -83.128 Base-Backbone interact. energy: 0.045 local terms energy: -122.811509 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -359.932979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.932979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.932979 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.230 local terms energy: -116.805263 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -220.997335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997335 (E_RNA) where: Base-Base interactions energy: -125.709 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.277 local terms energy: -95.011394 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -13.455 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -167.470563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.470563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.470563 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.787 local terms energy: -87.444019 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -137.882583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.882583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.882583 (E_RNA) where: Base-Base interactions energy: -58.210 where: short stacking energy: -33.247 Base-Backbone interact. energy: -0.913 local terms energy: -78.760103 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 2.295 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -460.336169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336169 (E_RNA) where: Base-Base interactions energy: -313.534 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.178 local terms energy: -146.623812 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -438.022954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.022954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022954 (E_RNA) where: Base-Base interactions energy: -295.035 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.089 local terms energy: -142.899459 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.972 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -458.450172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450172 (E_RNA) where: Base-Base interactions energy: -305.033 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.584 local terms energy: -152.833489 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -419.857133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.857133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.857133 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.305 local terms energy: -137.943277 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -38.635 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -385.872553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.872553 (E_RNA) where: Base-Base interactions energy: -259.481 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.490 local terms energy: -125.901786 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -23.305 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -380.522949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522949 (E_RNA) where: Base-Base interactions energy: -260.843 where: short stacking energy: -101.853 Base-Backbone interact. energy: 0.514 local terms energy: -120.193477 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -360.853871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.853871 (E_RNA) where: Base-Base interactions energy: -258.045 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.509 local terms energy: -102.299702 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -232.512490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.512490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512490 (E_RNA) where: Base-Base interactions energy: -137.263 where: short stacking energy: -68.639 Base-Backbone interact. energy: -0.675 local terms energy: -94.574471 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -132.290234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.290234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.290234 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -42.082 Base-Backbone interact. energy: 0.767 local terms energy: -78.722461 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -135.760437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.760437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.760437 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -44.581 Base-Backbone interact. energy: 0.383 local terms energy: -72.422160 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -476.294920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.294920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.294920 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.172 local terms energy: -159.959673 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -469.810001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810001 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.429 local terms energy: -140.572870 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -442.282603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.282603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.282603 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.169 local terms energy: -138.669950 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -435.440516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.440516 (E_RNA) where: Base-Base interactions energy: -288.283 where: short stacking energy: -138.943 Base-Backbone interact. energy: -2.461 local terms energy: -144.696510 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.612 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -375.073024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.073024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073024 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.542 local terms energy: -128.839180 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -372.555466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.555466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555466 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.710 local terms energy: -124.937998 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -15.916 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -357.067492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.067492 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -98.049 Base-Backbone interact. energy: 0.208 local terms energy: -109.460294 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -238.541776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.541776 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.511 local terms energy: -98.604178 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -10.881 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -140.498402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.498402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.498402 (E_RNA) where: Base-Base interactions energy: -47.512 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.598 local terms energy: -92.388233 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -6.012 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -123.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553714 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.373 local terms energy: -83.215223 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -474.805421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805421 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.103 local terms energy: -157.152791 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -41.991 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -455.180923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.180923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.180923 (E_RNA) where: Base-Base interactions energy: -301.791 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.811 local terms energy: -152.578693 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -448.721902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.721902 (E_RNA) where: Base-Base interactions energy: -303.755 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.500 local terms energy: -144.467295 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -429.061493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.061493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.061493 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.015 local terms energy: -137.014165 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -390.157195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.157195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.157195 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -126.153 Base-Backbone interact. energy: -1.053 local terms energy: -128.483058 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -31.700 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -370.942095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.942095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.942095 (E_RNA) where: Base-Base interactions energy: -249.758 where: short stacking energy: -95.978 Base-Backbone interact. energy: 1.856 local terms energy: -123.039890 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.189 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: 220 Temperature: 1.200000 Total energy: -339.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.648821 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -91.506 Base-Backbone interact. energy: 0.252 local terms energy: -102.785483 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -19.182 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: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -247.714607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.714607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.714607 (E_RNA) where: Base-Base interactions energy: -139.739 where: short stacking energy: -82.541 Base-Backbone interact. energy: -0.350 local terms energy: -107.625110 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -142.152815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152815 (E_RNA) where: Base-Base interactions energy: -57.765 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.401 local terms energy: -83.986605 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -3.252 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -128.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.516253 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -32.939 Base-Backbone interact. energy: -1.044 local terms energy: -93.515508 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -473.815339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815339 (E_RNA) where: Base-Base interactions energy: -324.663 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.099 local terms energy: -149.053678 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -448.345941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.345941 (E_RNA) where: Base-Base interactions energy: -306.041 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.075 local terms energy: -142.229738 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -16.775 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -454.004093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.004093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004093 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.216 local terms energy: -145.637139 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -428.609383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.609383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.609383 (E_RNA) where: Base-Base interactions energy: -296.100 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.901 local terms energy: -131.608721 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -377.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.402205 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.591 local terms energy: -120.184017 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -376.728568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728568 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -110.888 Base-Backbone interact. energy: 0.306 local terms energy: -124.967337 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -344.631418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631418 (E_RNA) where: Base-Base interactions energy: -227.370 where: short stacking energy: -91.220 Base-Backbone interact. energy: 0.042 local terms energy: -117.303724 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -16.605 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -228.457096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.457096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.457096 (E_RNA) where: Base-Base interactions energy: -144.611 where: short stacking energy: -70.731 Base-Backbone interact. energy: 0.015 local terms energy: -83.861425 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -9.155 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -161.251744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.251744 (E_RNA) where: Base-Base interactions energy: -81.481 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.562 local terms energy: -79.208508 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.889 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: 221 Temperature: 1.350000 Total energy: -140.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.303080 (E_RNA) where: Base-Base interactions energy: -65.216 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.754 local terms energy: -74.333189 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: 5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -481.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646392 (E_RNA) where: Base-Base interactions energy: -331.958 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.410 local terms energy: -149.278111 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -39.163 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -457.801953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.801953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.801953 (E_RNA) where: Base-Base interactions energy: -301.056 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.357 local terms energy: -156.388737 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -462.202094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.202094 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -142.972 Base-Backbone interact. energy: 0.492 local terms energy: -154.175905 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.271 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -437.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921111 (E_RNA) where: Base-Base interactions energy: -289.882 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.182 local terms energy: -147.857056 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -391.411233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.411233 (E_RNA) where: Base-Base interactions energy: -260.126 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.604 local terms energy: -130.680969 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -356.109887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.109887 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -98.100 Base-Backbone interact. energy: -1.007 local terms energy: -125.195006 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -22.120 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -357.246375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.246375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.246375 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -109.827 Base-Backbone interact. energy: 2.942 local terms energy: -117.476073 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -242.960562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.960562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.960562 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -73.547 Base-Backbone interact. energy: -0.034 local terms energy: -105.734393 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -154.975463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.975463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.975463 (E_RNA) where: Base-Base interactions energy: -66.986 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.032 local terms energy: -87.957498 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -9.900 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -142.802372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.802372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.802372 (E_RNA) where: Base-Base interactions energy: -59.209 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.455 local terms energy: -83.139188 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: 8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -479.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.751324 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.148 local terms energy: -142.709853 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -15.505 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -444.134753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.134753 (E_RNA) where: Base-Base interactions energy: -302.714 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.305 local terms energy: -141.115484 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.483 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -445.399335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.399335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.399335 (E_RNA) where: Base-Base interactions energy: -295.067 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.058 local terms energy: -150.274399 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.313 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -424.167782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.167782 (E_RNA) where: Base-Base interactions energy: -292.270 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.576 local terms energy: -131.322387 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -422.714756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.714756 (E_RNA) where: Base-Base interactions energy: -299.964 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.572 local terms energy: -122.178151 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -32.265 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -346.674927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674927 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -91.033 Base-Backbone interact. energy: 0.416 local terms energy: -121.397780 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -349.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.995703 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.501 local terms energy: -106.911965 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -132.201746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.201746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.201746 (E_RNA) where: Base-Base interactions energy: -46.067 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.902 local terms energy: -85.232327 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -217.889043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.889043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.889043 (E_RNA) where: Base-Base interactions energy: -128.923 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.399 local terms energy: -88.567211 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -18.838 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -147.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.179393 (E_RNA) where: Base-Base interactions energy: -58.881 where: short stacking energy: -44.666 Base-Backbone interact. energy: 1.692 local terms energy: -89.991234 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -7.375 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -476.463079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.463079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463079 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.242 local terms energy: -154.343991 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -462.512225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512225 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.129 local terms energy: -151.018784 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -440.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293701 (E_RNA) where: Base-Base interactions energy: -298.254 where: short stacking energy: -132.589 Base-Backbone interact. energy: 1.823 local terms energy: -143.862865 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -439.575334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.575334 (E_RNA) where: Base-Base interactions energy: -301.969 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.007 local terms energy: -137.599243 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -424.442052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.442052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.442052 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.319 local terms energy: -130.518191 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.738 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -334.204084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.204084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.204084 (E_RNA) where: Base-Base interactions energy: -219.382 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.621 local terms energy: -114.201339 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -367.792161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.792161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792161 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -106.572 Base-Backbone interact. energy: 0.558 local terms energy: -109.751457 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -144.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.298634 (E_RNA) where: Base-Base interactions energy: -51.878 where: short stacking energy: -51.184 Base-Backbone interact. energy: 3.597 local terms energy: -96.017666 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -237.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.569258 (E_RNA) where: Base-Base interactions energy: -136.623 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.233 local terms energy: -100.713549 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -135.278008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.278008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.278008 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.367 local terms energy: -90.112593 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -17.780 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -484.302549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.302549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302549 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.459 local terms energy: -153.076176 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.669 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -456.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.295817 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.104 local terms energy: -144.335438 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -441.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059599 (E_RNA) where: Base-Base interactions energy: -287.943 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.285 local terms energy: -152.831399 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -429.704408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.704408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.704408 (E_RNA) where: Base-Base interactions energy: -279.439 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.112 local terms energy: -150.153350 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -439.631085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.631085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.631085 (E_RNA) where: Base-Base interactions energy: -315.402 where: short stacking energy: -128.167 Base-Backbone interact. energy: 0.485 local terms energy: -124.714268 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -387.081773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.081773 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.104 local terms energy: -127.313281 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -27.743 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -326.523026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.523026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.523026 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.514 local terms energy: -123.316583 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -20.278 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -233.715201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715201 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -82.769 Base-Backbone interact. energy: -0.341 local terms energy: -92.086898 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -144.096257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.096257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.096257 (E_RNA) where: Base-Base interactions energy: -61.826 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.257 local terms energy: -82.013598 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -128.724448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724448 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -31.902 Base-Backbone interact. energy: -0.762 local terms energy: -93.649133 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -1.108 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -479.297667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.297667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297667 (E_RNA) where: Base-Base interactions energy: -333.260 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.563 local terms energy: -145.474625 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -457.080727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.080727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.080727 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -150.310 Base-Backbone interact. energy: 0.015 local terms energy: -149.971222 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -44.427 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -436.772364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.772364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772364 (E_RNA) where: Base-Base interactions energy: -295.114 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.010 local terms energy: -141.648465 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -428.998672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998672 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.104 local terms energy: -135.900084 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -40.184 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -430.386427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.386427 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.281 local terms energy: -126.778961 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -395.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342224 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -117.209 Base-Backbone interact. energy: -0.802 local terms energy: -132.462168 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -335.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.835919 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.231 local terms energy: -111.184879 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -254.690996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.690996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.690996 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.152 local terms energy: -101.084258 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -130.967350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.967350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.967350 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -37.196 Base-Backbone interact. energy: 1.059 local terms energy: -85.361592 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: 2.017 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -136.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.157082 (E_RNA) where: Base-Base interactions energy: -47.748 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.586 local terms energy: -87.823237 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -474.212503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212503 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.820 local terms energy: -153.469537 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -40.981 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -441.784506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.784506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.784506 (E_RNA) where: Base-Base interactions energy: -296.048 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.217 local terms energy: -145.518738 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -431.117583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.117583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.117583 (E_RNA) where: Base-Base interactions energy: -290.108 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.303 local terms energy: -140.706777 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -36.023 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -432.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.961340 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.400 local terms energy: -133.964148 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -425.797665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.797665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.797665 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.418 local terms energy: -140.188609 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.460 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -363.253399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253399 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.005 local terms energy: -114.810176 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -25.817 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -355.790661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790661 (E_RNA) where: Base-Base interactions energy: -233.015 where: short stacking energy: -108.332 Base-Backbone interact. energy: 0.281 local terms energy: -123.056066 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -158.889430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889430 (E_RNA) where: Base-Base interactions energy: -70.289 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.057 local terms energy: -88.542698 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -2.347 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: 227 Temperature: 1.300000 Total energy: -239.889176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.889176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889176 (E_RNA) where: Base-Base interactions energy: -142.403 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.984 local terms energy: -96.502270 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -134.287394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.287394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.287394 (E_RNA) where: Base-Base interactions energy: -46.905 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.684 local terms energy: -86.698580 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -465.432741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.432741 (E_RNA) where: Base-Base interactions energy: -309.637 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.016 local terms energy: -155.779394 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -467.301939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.301939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301939 (E_RNA) where: Base-Base interactions energy: -316.645 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.045 local terms energy: -150.612295 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -451.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665784 (E_RNA) where: Base-Base interactions energy: -306.766 where: short stacking energy: -134.417 Base-Backbone interact. energy: 0.408 local terms energy: -145.307877 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -44.271 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -438.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.938501 (E_RNA) where: Base-Base interactions energy: -300.162 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.853 local terms energy: -137.924214 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -424.609966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.609966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.609966 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.041 local terms energy: -122.758058 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.166 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -372.113462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.113462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.113462 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.270 local terms energy: -116.794648 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -357.311540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.311540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311540 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.077 local terms energy: -122.499016 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -31.780 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -210.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.245391 (E_RNA) where: Base-Base interactions energy: -117.529 where: short stacking energy: -59.317 Base-Backbone interact. energy: -2.077 local terms energy: -90.639638 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -1.457 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -221.990612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.990612 (E_RNA) where: Base-Base interactions energy: -129.999 where: short stacking energy: -74.126 Base-Backbone interact. energy: 0.739 local terms energy: -92.730819 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -15.222 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -148.149392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.149392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.149392 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.049 local terms energy: -89.891163 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -464.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922851 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.612 local terms energy: -145.888983 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -445.001301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.001301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.001301 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -130.011 Base-Backbone interact. energy: -1.670 local terms energy: -144.519884 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -453.598826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598826 (E_RNA) where: Base-Base interactions energy: -307.952 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.323 local terms energy: -145.324716 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -432.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.803209 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.828 local terms energy: -126.625828 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -434.222904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.222904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.222904 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.306 local terms energy: -150.356349 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -391.844524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.844524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844524 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.344 local terms energy: -129.713530 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -362.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599431 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.024 local terms energy: -118.662689 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.786 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -239.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.433488 (E_RNA) where: Base-Base interactions energy: -125.968 where: short stacking energy: -66.212 Base-Backbone interact. energy: -0.448 local terms energy: -113.017032 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -219.711216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711216 (E_RNA) where: Base-Base interactions energy: -118.501 where: short stacking energy: -71.497 Base-Backbone interact. energy: 0.014 local terms energy: -101.224716 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -150.994893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.994893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.994893 (E_RNA) where: Base-Base interactions energy: -68.594 where: short stacking energy: -35.389 Base-Backbone interact. energy: -1.212 local terms energy: -81.189713 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -0.600 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -449.922082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.922082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.922082 (E_RNA) where: Base-Base interactions energy: -295.903 where: short stacking energy: -139.744 Base-Backbone interact. energy: 0.078 local terms energy: -154.096691 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -454.133355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.133355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.133355 (E_RNA) where: Base-Base interactions energy: -302.913 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.051 local terms energy: -151.169282 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -449.932383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932383 (E_RNA) where: Base-Base interactions energy: -306.528 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.185 local terms energy: -143.219495 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -420.618103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.618103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.618103 (E_RNA) where: Base-Base interactions energy: -285.745 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.906 local terms energy: -133.966205 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -392.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.397373 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.365 local terms energy: -128.591101 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -406.798383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.798383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.798383 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.020 local terms energy: -133.735551 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -373.690208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.690208 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.134 local terms energy: -127.535885 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -230.196402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196402 (E_RNA) where: Base-Base interactions energy: -130.721 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.125 local terms energy: -99.350563 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -215.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.833369 (E_RNA) where: Base-Base interactions energy: -115.482 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.604 local terms energy: -99.747178 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -135.923900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.923900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.923900 (E_RNA) where: Base-Base interactions energy: -59.261 where: short stacking energy: -54.018 Base-Backbone interact. energy: 2.055 local terms energy: -78.718601 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.941 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -460.239739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.239739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.239739 (E_RNA) where: Base-Base interactions energy: -303.591 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.193 local terms energy: -156.456191 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -459.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.529274 (E_RNA) where: Base-Base interactions energy: -315.066 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.197 local terms energy: -144.266255 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -436.595824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.595824 (E_RNA) where: Base-Base interactions energy: -290.124 where: short stacking energy: -137.946 Base-Backbone interact. energy: 1.098 local terms energy: -147.570261 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.744 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -403.810964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810964 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.144 local terms energy: -135.414258 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -413.295543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.295543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.295543 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -113.698 Base-Backbone interact. energy: -1.090 local terms energy: -129.787092 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -26.138 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: 231 Temperature: 1.150000 Total energy: -396.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.741948 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.378 local terms energy: -141.334546 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -36.768 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -363.348751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.348751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348751 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.043 local terms energy: -121.102279 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -227.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.301598 (E_RNA) where: Base-Base interactions energy: -117.841 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.112 local terms energy: -109.348795 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -15.114 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -173.845606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.845606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.845606 (E_RNA) where: Base-Base interactions energy: -85.026 where: short stacking energy: -41.256 Base-Backbone interact. energy: 0.276 local terms energy: -89.096074 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -3.342 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -121.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.259468 (E_RNA) where: Base-Base interactions energy: -45.325 where: short stacking energy: -33.484 Base-Backbone interact. energy: 1.433 local terms energy: -77.366960 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 7.854 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -455.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.876319 (E_RNA) where: Base-Base interactions energy: -305.858 where: short stacking energy: -144.981 Base-Backbone interact. energy: 0.052 local terms energy: -150.070069 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.122 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -451.581483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.581483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.581483 (E_RNA) where: Base-Base interactions energy: -305.100 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.330 local terms energy: -146.151237 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.649 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -441.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.644046 (E_RNA) where: Base-Base interactions energy: -295.390 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.308 local terms energy: -145.946131 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -411.388828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.388828 (E_RNA) where: Base-Base interactions energy: -273.870 where: short stacking energy: -123.232 Base-Backbone interact. energy: -1.039 local terms energy: -136.479301 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -433.201828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.201828 (E_RNA) where: Base-Base interactions energy: -290.586 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.747 local terms energy: -141.868452 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -408.492658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.492658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.492658 (E_RNA) where: Base-Base interactions energy: -287.902 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.900 local terms energy: -119.690122 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -28.273 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -251.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.239645 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -81.547 Base-Backbone interact. energy: -1.432 local terms energy: -113.279030 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -329.842178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.842178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.842178 (E_RNA) where: Base-Base interactions energy: -228.000 where: short stacking energy: -95.082 Base-Backbone interact. energy: 0.630 local terms energy: -102.471852 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -140.959561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.959561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.959561 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.837 local terms energy: -77.145706 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.065 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -143.129181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.129181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.129181 (E_RNA) where: Base-Base interactions energy: -49.779 where: short stacking energy: -49.541 Base-Backbone interact. energy: -1.608 local terms energy: -91.743011 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -443.703498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.703498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.703498 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.328 local terms energy: -146.236495 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -456.011395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011395 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.203 local terms energy: -136.590106 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -450.032528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.032528 (E_RNA) where: Base-Base interactions energy: -312.788 where: short stacking energy: -145.078 Base-Backbone interact. energy: -1.718 local terms energy: -135.526741 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -433.722591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.722591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.722591 (E_RNA) where: Base-Base interactions energy: -292.669 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.098 local terms energy: -140.956382 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -401.136718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.136718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136718 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -121.038 Base-Backbone interact. energy: 0.174 local terms energy: -128.448837 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.314 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -412.872200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.872200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.872200 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.328 local terms energy: -124.782612 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -28.769 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -251.531004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.531004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.531004 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -84.407 Base-Backbone interact. energy: 0.174 local terms energy: -102.232063 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -337.519548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.519548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.519548 (E_RNA) where: Base-Base interactions energy: -228.301 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.844 local terms energy: -108.374535 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -138.086131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.086131 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.470 local terms energy: -91.482038 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -142.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526265 (E_RNA) where: Base-Base interactions energy: -50.399 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.580 local terms energy: -91.546736 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -449.171424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.171424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171424 (E_RNA) where: Base-Base interactions energy: -304.859 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.197 local terms energy: -144.115289 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -434.686147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.686147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.686147 (E_RNA) where: Base-Base interactions energy: -293.774 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.003 local terms energy: -140.908744 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -445.924849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.924849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.924849 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -139.031 Base-Backbone interact. energy: 0.387 local terms energy: -128.006831 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -34.334 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -429.436154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.436154 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.078 local terms energy: -146.669901 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -431.124996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.124996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124996 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -116.807 Base-Backbone interact. energy: -0.315 local terms energy: -132.350287 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -30.968 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -385.561141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.561141 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.650 local terms energy: -126.365401 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -318.707630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.707630 (E_RNA) where: Base-Base interactions energy: -212.064 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.571 local terms energy: -106.071855 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -19.438 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -235.942054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.942054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.942054 (E_RNA) where: Base-Base interactions energy: -125.889 where: short stacking energy: -75.274 Base-Backbone interact. energy: -0.978 local terms energy: -109.074512 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -167.163091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.163091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.163091 (E_RNA) where: Base-Base interactions energy: -86.881 where: short stacking energy: -50.554 Base-Backbone interact. energy: -0.107 local terms energy: -80.175601 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -140.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.194666 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.277 local terms energy: -100.757006 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -452.054028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.054028 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.164 local terms energy: -146.984312 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -450.915477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.915477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.915477 (E_RNA) where: Base-Base interactions energy: -311.484 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.658 local terms energy: -140.089812 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -441.089927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.089927 (E_RNA) where: Base-Base interactions energy: -290.793 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.081 local terms energy: -150.215452 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -401.691408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691408 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.382 local terms energy: -129.106536 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -421.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.163128 (E_RNA) where: Base-Base interactions energy: -279.599 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.035 local terms energy: -141.528650 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -46.856 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -377.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710400 (E_RNA) where: Base-Base interactions energy: -242.083 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.173 local terms energy: -135.454302 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -357.290369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.290369 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.659 local terms energy: -127.429920 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -163.543270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543270 (E_RNA) where: Base-Base interactions energy: -82.521 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.870 local terms energy: -80.152590 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -5.490 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -239.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.897150 (E_RNA) where: Base-Base interactions energy: -137.473 where: short stacking energy: -83.333 Base-Backbone interact. energy: 2.070 local terms energy: -104.494393 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -13.214 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -138.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.028956 (E_RNA) where: Base-Base interactions energy: -40.927 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.103 local terms energy: -96.998298 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -13.484 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: 236 Temperature: 0.900000 Total energy: -463.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.483377 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.353 local terms energy: -141.434313 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -465.251545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.251545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251545 (E_RNA) where: Base-Base interactions energy: -315.660 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.048 local terms energy: -149.543672 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -429.809637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809637 (E_RNA) where: Base-Base interactions energy: -295.600 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.016 local terms energy: -134.194295 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.117 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: 236 Temperature: 1.050000 Total energy: -417.409154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.409154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.409154 (E_RNA) where: Base-Base interactions energy: -291.336 where: short stacking energy: -124.423 Base-Backbone interact. energy: -1.701 local terms energy: -124.371976 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -376.339644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.339644 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.851 local terms energy: -128.843282 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -410.443494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.443494 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.132 local terms energy: -137.511056 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.204 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: 236 Temperature: 1.200000 Total energy: -352.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510254 (E_RNA) where: Base-Base interactions energy: -234.169 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.242 local terms energy: -118.099010 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -29.739 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -184.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.999936 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -53.548 Base-Backbone interact. energy: -1.033 local terms energy: -97.654078 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.201 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -243.681324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.681324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681324 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -83.992 Base-Backbone interact. energy: -0.034 local terms energy: -103.959292 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -157.662991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.662991 (E_RNA) where: Base-Base interactions energy: -80.720 where: short stacking energy: -40.740 Base-Backbone interact. energy: -0.305 local terms energy: -76.638776 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -468.650620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.650620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650620 (E_RNA) where: Base-Base interactions energy: -325.731 where: short stacking energy: -152.163 Base-Backbone interact. energy: 2.117 local terms energy: -145.037038 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -449.147725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.147725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.147725 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.029 local terms energy: -142.694673 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -450.740871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740871 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.088 local terms energy: -150.045438 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -442.880281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.880281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.880281 (E_RNA) where: Base-Base interactions energy: -302.172 where: short stacking energy: -121.952 Base-Backbone interact. energy: 3.850 local terms energy: -144.559078 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -33.118 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -392.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409969 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.639 local terms energy: -129.766869 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -419.382577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.382577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.382577 (E_RNA) where: Base-Base interactions energy: -283.345 where: short stacking energy: -132.031 Base-Backbone interact. energy: 0.002 local terms energy: -136.040399 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -316.026937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.026937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.026937 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -81.589 Base-Backbone interact. energy: -1.287 local terms energy: -103.823811 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -13.290 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -221.945456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.945456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.945456 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -67.146 Base-Backbone interact. energy: 0.384 local terms energy: -99.432425 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -7.996 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -126.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.337490 (E_RNA) where: Base-Base interactions energy: -47.531 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.233 local terms energy: -78.572789 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -143.562134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.562134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.562134 (E_RNA) where: Base-Base interactions energy: -63.369 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.685 local terms energy: -79.508080 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -4.740 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -469.328068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.328068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.328068 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.329 local terms energy: -151.399595 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -444.527250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.527250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.527250 (E_RNA) where: Base-Base interactions energy: -299.609 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.577 local terms energy: -144.341430 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -40.307 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -459.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.883184 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -146.103 Base-Backbone interact. energy: 0.190 local terms energy: -134.356356 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -448.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.853344 (E_RNA) where: Base-Base interactions energy: -312.019 where: short stacking energy: -128.344 Base-Backbone interact. energy: 0.603 local terms energy: -137.437714 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -33.094 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: 238 Temperature: 1.100000 Total energy: -414.512135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512135 (E_RNA) where: Base-Base interactions energy: -283.200 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.098 local terms energy: -131.213964 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -31.213 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -374.874724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.874724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.874724 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -110.413 Base-Backbone interact. energy: -1.039 local terms energy: -121.889787 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -334.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.002613 (E_RNA) where: Base-Base interactions energy: -221.875 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.108 local terms energy: -112.019564 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -21.514 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -234.371128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.371128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.371128 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -77.814 Base-Backbone interact. energy: 3.604 local terms energy: -99.039314 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -7.084 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -175.822346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.822346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.822346 (E_RNA) where: Base-Base interactions energy: -91.181 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.530 local terms energy: -84.111856 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -136.996593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.996593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.996593 (E_RNA) where: Base-Base interactions energy: -49.007 where: short stacking energy: -44.905 Base-Backbone interact. energy: 2.159 local terms energy: -90.148150 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -10.187 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -457.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895854 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -147.209 Base-Backbone interact. energy: 0.099 local terms energy: -147.819019 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.441 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -469.455883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.455883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.455883 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.486 local terms energy: -144.792618 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -41.627 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -437.178541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.178541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.178541 (E_RNA) where: Base-Base interactions energy: -297.933 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.108 local terms energy: -139.137902 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -442.073115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073115 (E_RNA) where: Base-Base interactions energy: -309.215 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.603 local terms energy: -132.255331 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -410.479779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.479779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.479779 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.343 local terms energy: -132.155705 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.985 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -355.850867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.850867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.850867 (E_RNA) where: Base-Base interactions energy: -237.307 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.222 local terms energy: -118.322081 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -335.908651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908651 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.290 local terms energy: -107.772451 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -190.295976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.295976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.295976 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -59.841 Base-Backbone interact. energy: -0.105 local terms energy: -97.956450 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -232.930081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.930081 (E_RNA) where: Base-Base interactions energy: -123.730 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.421 local terms energy: -108.779492 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -141.642079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.642079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.642079 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -54.702 Base-Backbone interact. energy: -0.478 local terms energy: -69.899610 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -5.781 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -478.958004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958004 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -150.376 Base-Backbone interact. energy: -3.034 local terms energy: -144.708768 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -462.407107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.407107 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.268 local terms energy: -145.931408 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -453.771079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.771079 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.684 local terms energy: -127.390424 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -438.580123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.580123 (E_RNA) where: Base-Base interactions energy: -297.026 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.019 local terms energy: -141.535338 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -365.016553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.016553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.016553 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.131 local terms energy: -126.437170 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -26.212 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -415.265991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.265991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.265991 (E_RNA) where: Base-Base interactions energy: -285.092 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.305 local terms energy: -129.869035 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -43.222 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -342.043933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.043933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.043933 (E_RNA) where: Base-Base interactions energy: -230.047 where: short stacking energy: -93.436 Base-Backbone interact. energy: 0.577 local terms energy: -112.574171 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -20.171 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -203.912704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.912704 (E_RNA) where: Base-Base interactions energy: -111.408 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.315 local terms energy: -92.189511 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -213.836627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836627 (E_RNA) where: Base-Base interactions energy: -105.617 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.199 local terms energy: -108.020795 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -8.354 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -145.631793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.631793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.631793 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.594 local terms energy: -75.657159 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -468.617119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.617119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617119 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.893 local terms energy: -146.891388 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.469 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -479.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.570569 (E_RNA) where: Base-Base interactions energy: -338.185 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.524 local terms energy: -140.861233 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -41.505 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -444.997108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.997108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.997108 (E_RNA) where: Base-Base interactions energy: -299.683 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.037 local terms energy: -145.276604 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -439.686235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.686235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.686235 (E_RNA) where: Base-Base interactions energy: -301.677 where: short stacking energy: -130.328 Base-Backbone interact. energy: 0.173 local terms energy: -138.182014 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -360.756980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.756980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756980 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.882 local terms energy: -110.105336 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -393.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931141 (E_RNA) where: Base-Base interactions energy: -263.728 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.053 local terms energy: -130.149991 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -351.722575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722575 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -87.324 Base-Backbone interact. energy: 1.301 local terms energy: -105.711056 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.481 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -243.717935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.717935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.717935 (E_RNA) where: Base-Base interactions energy: -143.707 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.323 local terms energy: -99.687737 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -197.977743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.977743 (E_RNA) where: Base-Base interactions energy: -113.860 where: short stacking energy: -56.447 Base-Backbone interact. energy: -0.521 local terms energy: -83.596913 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -145.164379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.164379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.164379 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.154 local terms energy: -103.221064 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -6.920 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -486.389854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389854 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -136.845 Base-Backbone interact. energy: -1.260 local terms energy: -142.077417 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.875 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -462.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.221726 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.137 local terms energy: -137.397215 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -40.734 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -441.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273472 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.505 local terms energy: -147.192849 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -37.987 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -440.968051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.968051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.968051 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.388 local terms energy: -143.472002 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -367.767270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767270 (E_RNA) where: Base-Base interactions energy: -243.030 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.258 local terms energy: -124.479737 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -368.405410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405410 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.192 local terms energy: -116.414288 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -364.577814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577814 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.211 local terms energy: -126.159177 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -231.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.016863 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -66.858 Base-Backbone interact. energy: -1.199 local terms energy: -91.332874 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -8.179 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -177.046294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.046294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.046294 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.599 local terms energy: -83.115501 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -11.181 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -133.826384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.826384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.826384 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -45.650 Base-Backbone interact. energy: 0.381 local terms energy: -80.171514 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -483.779379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.779379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.779379 (E_RNA) where: Base-Base interactions energy: -343.310 where: short stacking energy: -142.429 Base-Backbone interact. energy: -1.175 local terms energy: -139.294531 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -41.460 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -454.008215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.008215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008215 (E_RNA) where: Base-Base interactions energy: -303.395 where: short stacking energy: -130.533 Base-Backbone interact. energy: -1.280 local terms energy: -149.333163 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -40.822 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -449.102884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.102884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.102884 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -135.111 Base-Backbone interact. energy: 0.396 local terms energy: -147.139789 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.380 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -447.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.026984 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.007 local terms energy: -149.861087 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -355.522349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.522349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.522349 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.542 local terms energy: -109.487043 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -406.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.527104 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.618 local terms energy: -130.652386 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -34.491 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -339.437739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.437739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.437739 (E_RNA) where: Base-Base interactions energy: -232.703 where: short stacking energy: -101.754 Base-Backbone interact. energy: -1.284 local terms energy: -105.450942 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -252.854212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.854212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.854212 (E_RNA) where: Base-Base interactions energy: -150.064 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.216 local terms energy: -102.573841 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -198.127669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.127669 (E_RNA) where: Base-Base interactions energy: -103.939 where: short stacking energy: -56.270 Base-Backbone interact. energy: 0.322 local terms energy: -94.510466 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -127.000910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.000910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.000910 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -48.790 Base-Backbone interact. energy: 0.184 local terms energy: -78.257041 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -4.126 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -479.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289457 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.549 local terms energy: -149.915216 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.411 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -484.136807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136807 (E_RNA) where: Base-Base interactions energy: -331.161 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.251 local terms energy: -152.725383 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -453.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.563148 (E_RNA) where: Base-Base interactions energy: -313.261 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.015 local terms energy: -140.287164 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -426.581085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.581085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.581085 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.036 local terms energy: -131.813661 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -417.403827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.403827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.403827 (E_RNA) where: Base-Base interactions energy: -282.144 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.162 local terms energy: -135.097950 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -24.323 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -351.556375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.556375 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -102.125 Base-Backbone interact. energy: 1.717 local terms energy: -109.906275 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -329.541409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541409 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -86.985 Base-Backbone interact. energy: -1.235 local terms energy: -107.319065 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -230.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.921243 (E_RNA) where: Base-Base interactions energy: -120.641 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.357 local terms energy: -109.923358 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -12.505 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: 244 Temperature: 1.300000 Total energy: -198.210584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.210584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.210584 (E_RNA) where: Base-Base interactions energy: -117.567 where: short stacking energy: -71.309 Base-Backbone interact. energy: 0.813 local terms energy: -81.456065 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -123.978033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.978033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.978033 (E_RNA) where: Base-Base interactions energy: -39.689 where: short stacking energy: -37.468 Base-Backbone interact. energy: 1.970 local terms energy: -86.259172 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -474.728063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.728063 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -140.320 Base-Backbone interact. energy: -1.204 local terms energy: -155.811450 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -43.193 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: 245 Temperature: 0.950000 Total energy: -487.562634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562634 (E_RNA) where: Base-Base interactions energy: -343.125 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.817 local terms energy: -143.619981 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -33.874 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -444.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.837714 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.318 local terms energy: -141.160226 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -37.156 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -441.858776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858776 (E_RNA) where: Base-Base interactions energy: -299.548 where: short stacking energy: -133.984 Base-Backbone interact. energy: 2.540 local terms energy: -144.850913 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.726 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -418.231717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.231717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231717 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.124 local terms energy: -139.021236 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.819 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -365.044832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.044832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.044832 (E_RNA) where: Base-Base interactions energy: -250.589 where: short stacking energy: -110.069 Base-Backbone interact. energy: 3.454 local terms energy: -117.909827 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -345.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.887101 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.326 local terms energy: -115.249980 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -228.106700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.106700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.106700 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.439 local terms energy: -93.983742 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -220.115658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.115658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.115658 (E_RNA) where: Base-Base interactions energy: -143.679 where: short stacking energy: -67.230 Base-Backbone interact. energy: -0.199 local terms energy: -76.237145 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -135.254438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.254438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.254438 (E_RNA) where: Base-Base interactions energy: -53.168 where: short stacking energy: -52.468 Base-Backbone interact. energy: 2.015 local terms energy: -84.100914 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -6.122 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: 246 Temperature: 0.900000 Total energy: -488.872974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872974 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.899 local terms energy: -152.010524 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -465.979342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.979342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.979342 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.048 local terms energy: -144.515180 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -441.158314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.158314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158314 (E_RNA) where: Base-Base interactions energy: -298.977 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.051 local terms energy: -142.130312 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.926 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -440.018779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.018779 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.153 local terms energy: -145.967569 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -431.049230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.049230 (E_RNA) where: Base-Base interactions energy: -294.398 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.033 local terms energy: -136.618294 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -41.316 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -349.142937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.142937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.142937 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -99.350 Base-Backbone interact. energy: 4.158 local terms energy: -112.433324 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -31.378 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -324.764310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.764310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764310 (E_RNA) where: Base-Base interactions energy: -208.421 where: short stacking energy: -98.265 Base-Backbone interact. energy: -1.503 local terms energy: -114.839915 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -21.356 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: 246 Temperature: 1.250000 Total energy: -228.246083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.246083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.246083 (E_RNA) where: Base-Base interactions energy: -129.775 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.228 local terms energy: -98.243647 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -192.589818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.589818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.589818 (E_RNA) where: Base-Base interactions energy: -102.726 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.999 local terms energy: -88.864312 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -157.059128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.059128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.059128 (E_RNA) where: Base-Base interactions energy: -69.839 where: short stacking energy: -37.019 Base-Backbone interact. energy: 0.193 local terms energy: -87.413858 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: 3.080 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: 247 Temperature: 0.900000 Total energy: -485.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791761 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.988 local terms energy: -152.263056 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -448.127664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.127664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.127664 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.013 local terms energy: -151.971417 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -45.101 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -457.516182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.516182 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.898 local terms energy: -145.092509 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -436.530922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.530922 (E_RNA) where: Base-Base interactions energy: -288.269 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.105 local terms energy: -148.156987 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -44.181 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -424.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.342653 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.026 local terms energy: -142.145422 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -373.183665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.183665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.183665 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.841 local terms energy: -116.093843 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -291.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.792330 (E_RNA) where: Base-Base interactions energy: -177.116 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.304 local terms energy: -114.373012 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -197.634503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634503 (E_RNA) where: Base-Base interactions energy: -101.278 where: short stacking energy: -51.055 Base-Backbone interact. energy: 1.185 local terms energy: -97.541217 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -3.164 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -225.598760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.598760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.598760 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -69.872 Base-Backbone interact. energy: 0.467 local terms energy: -88.118649 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -143.116057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.116057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.116057 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -52.267 Base-Backbone interact. energy: 0.388 local terms energy: -91.236991 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -5.988 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -455.303697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.303697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.303697 (E_RNA) where: Base-Base interactions energy: -302.407 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.565 local terms energy: -152.330815 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -479.227720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.227720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227720 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.572 local terms energy: -129.948594 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.129 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -455.114818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.114818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.114818 (E_RNA) where: Base-Base interactions energy: -300.895 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.077 local terms energy: -154.142689 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -420.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.832650 (E_RNA) where: Base-Base interactions energy: -282.675 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.064 local terms energy: -138.093778 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -44.892 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: 248 Temperature: 1.100000 Total energy: -424.593581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.593581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.593581 (E_RNA) where: Base-Base interactions energy: -290.450 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.021 local terms energy: -134.122937 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -376.575544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575544 (E_RNA) where: Base-Base interactions energy: -258.807 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.437 local terms energy: -117.331422 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -314.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.069362 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.467 local terms energy: -109.095089 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -206.964266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.964266 (E_RNA) where: Base-Base interactions energy: -100.488 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.505 local terms energy: -105.971414 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -225.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.065115 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -59.342 Base-Backbone interact. energy: -1.017 local terms energy: -111.069513 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -137.860233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.860233 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -48.280 Base-Backbone interact. energy: -0.795 local terms energy: -88.707425 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -468.192654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.192654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192654 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.032 local terms energy: -154.620249 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.703 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -467.679548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.679548 (E_RNA) where: Base-Base interactions energy: -314.510 where: short stacking energy: -134.468 Base-Backbone interact. energy: -1.003 local terms energy: -152.166001 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -462.860889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860889 (E_RNA) where: Base-Base interactions energy: -320.379 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.764 local terms energy: -141.718287 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -437.284837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.284837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.284837 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.000 local terms energy: -142.684466 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -399.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.739266 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.104 local terms energy: -134.134801 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -381.565012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.565012 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.625 local terms energy: -118.050073 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -365.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.245229 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.123 local terms energy: -124.657149 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -244.583744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583744 (E_RNA) where: Base-Base interactions energy: -138.795 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.188 local terms energy: -105.600305 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -23.712 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -186.054941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.054941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.054941 (E_RNA) where: Base-Base interactions energy: -104.329 where: short stacking energy: -60.454 Base-Backbone interact. energy: 1.103 local terms energy: -82.829148 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -137.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.370811 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.485 local terms energy: -88.088749 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -4.547 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -455.496699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496699 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.065 local terms energy: -145.961815 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -450.647197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.647197 (E_RNA) where: Base-Base interactions energy: -303.847 where: short stacking energy: -129.601 Base-Backbone interact. energy: 0.403 local terms energy: -147.202974 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.860 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -432.061152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.061152 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.123 local terms energy: -133.576118 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -440.548962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548962 (E_RNA) where: Base-Base interactions energy: -309.289 where: short stacking energy: -117.804 Base-Backbone interact. energy: -1.347 local terms energy: -129.913280 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -416.206680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.206680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.206680 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -128.727 Base-Backbone interact. energy: 0.001 local terms energy: -129.196392 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.531 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -358.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.288876 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -106.726 Base-Backbone interact. energy: 0.000 local terms energy: -107.037582 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.161 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -334.349059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.349059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349059 (E_RNA) where: Base-Base interactions energy: -211.702 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.083 local terms energy: -122.563829 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -241.741249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.741249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741249 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.428 local terms energy: -100.411245 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -139.627903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.627903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.627903 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -39.768 Base-Backbone interact. energy: 0.078 local terms energy: -86.779009 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -151.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.180467 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -36.449 Base-Backbone interact. energy: -0.840 local terms energy: -79.168589 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -452.207989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.207989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.207989 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -141.974 Base-Backbone interact. energy: 0.033 local terms energy: -150.461452 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -43.967 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -448.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.751405 (E_RNA) where: Base-Base interactions energy: -300.886 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.072 local terms energy: -147.792977 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -437.689744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.689744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.689744 (E_RNA) where: Base-Base interactions energy: -300.208 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.613 local terms energy: -136.869153 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -453.964302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964302 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.910 local terms energy: -136.306527 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -35.419 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -427.079898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.079898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.079898 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.521 local terms energy: -142.949412 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -375.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742999 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -113.889 Base-Backbone interact. energy: -1.924 local terms energy: -117.878650 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -323.744628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.744628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.744628 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.167 local terms energy: -117.772501 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.640 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: 251 Temperature: 1.250000 Total energy: -231.994260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994260 (E_RNA) where: Base-Base interactions energy: -132.657 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.176 local terms energy: -99.161149 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -155.191764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.191764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191764 (E_RNA) where: Base-Base interactions energy: -81.001 where: short stacking energy: -46.314 Base-Backbone interact. energy: 1.862 local terms energy: -76.052881 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -2.933 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: 251 Temperature: 1.350000 Total energy: -164.727958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.727958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.727958 (E_RNA) where: Base-Base interactions energy: -83.801 where: short stacking energy: -48.555 Base-Backbone interact. energy: -1.113 local terms energy: -79.814249 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -2.170 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -477.064809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064809 (E_RNA) where: Base-Base interactions energy: -319.162 where: short stacking energy: -145.784 Base-Backbone interact. energy: -1.391 local terms energy: -156.511694 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.591 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -455.181171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.181171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.181171 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.290 local terms energy: -139.731156 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -443.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.629570 (E_RNA) where: Base-Base interactions energy: -304.004 where: short stacking energy: -122.890 Base-Backbone interact. energy: 0.050 local terms energy: -139.675008 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -32.072 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -427.034666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034666 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.700 local terms energy: -137.712476 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -419.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.630653 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.736 local terms energy: -130.413175 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.180 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -364.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.811112 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -108.830 Base-Backbone interact. energy: -1.000 local terms energy: -117.531813 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -33.231 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: 252 Temperature: 1.200000 Total energy: -366.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.100486 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.363 local terms energy: -116.295361 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -229.599411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.599411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.599411 (E_RNA) where: Base-Base interactions energy: -141.922 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.178 local terms energy: -87.500186 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -166.695730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695730 (E_RNA) where: Base-Base interactions energy: -83.733 where: short stacking energy: -45.010 Base-Backbone interact. energy: -0.774 local terms energy: -82.188030 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -140.377807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377807 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.479 local terms energy: -87.483830 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -2.303 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -467.362448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.362448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.362448 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.062 local terms energy: -147.031811 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.975 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -439.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926920 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.706 local terms energy: -140.184832 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -447.695093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695093 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -118.812 Base-Backbone interact. energy: -1.342 local terms energy: -131.447447 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -31.812 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -452.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.784529 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.293 local terms energy: -154.303185 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.089 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -407.647332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.647332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.647332 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -127.542 Base-Backbone interact. energy: 0.771 local terms energy: -140.066990 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.421 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -390.464502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.464502 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -122.774 Base-Backbone interact. energy: -1.117 local terms energy: -122.606025 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -27.898 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -373.839869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.839869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.839869 (E_RNA) where: Base-Base interactions energy: -238.951 where: short stacking energy: -109.725 Base-Backbone interact. energy: -2.033 local terms energy: -132.855781 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -235.270345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.270345 (E_RNA) where: Base-Base interactions energy: -134.556 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.641 local terms energy: -100.073707 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -160.804576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.804576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.804576 (E_RNA) where: Base-Base interactions energy: -81.936 where: short stacking energy: -43.658 Base-Backbone interact. energy: 0.982 local terms energy: -79.851188 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -139.047082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.047082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.047082 (E_RNA) where: Base-Base interactions energy: -53.218 where: short stacking energy: -50.328 Base-Backbone interact. energy: 1.202 local terms energy: -87.030461 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -7.355 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -462.322759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.322759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322759 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.008 local terms energy: -147.378257 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -470.228210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.228210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228210 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.049 local terms energy: -157.562100 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -44.718 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -459.295051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.295051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295051 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.207 local terms energy: -132.011817 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.885 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -430.720400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.720400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.720400 (E_RNA) where: Base-Base interactions energy: -290.141 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.912 local terms energy: -139.667485 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -43.097 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -410.545354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.545354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545354 (E_RNA) where: Base-Base interactions energy: -305.669 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.213 local terms energy: -104.663827 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -387.102754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.102754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102754 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -111.246 Base-Backbone interact. energy: 0.150 local terms energy: -127.005421 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -27.923 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -355.753451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.753451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.753451 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -103.374 Base-Backbone interact. energy: 0.872 local terms energy: -107.861307 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -26.397 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -252.070613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.070613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.070613 (E_RNA) where: Base-Base interactions energy: -136.730 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.148 local terms energy: -115.192043 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -16.185 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -158.396926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.396926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.396926 (E_RNA) where: Base-Base interactions energy: -64.023 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.629 local terms energy: -93.744863 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -18.595 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -135.734265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.734265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.734265 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.391 local terms energy: -85.291837 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.746 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -467.214810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.214810 (E_RNA) where: Base-Base interactions energy: -314.425 where: short stacking energy: -155.269 Base-Backbone interact. energy: 1.373 local terms energy: -154.162445 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -466.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.617831 (E_RNA) where: Base-Base interactions energy: -333.325 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.552 local terms energy: -132.740812 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -444.200351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.200351 (E_RNA) where: Base-Base interactions energy: -297.109 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.255 local terms energy: -146.836872 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.162 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -435.328709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.328709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.328709 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.001 local terms energy: -135.678185 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -41.134 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -423.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386477 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -117.266 Base-Backbone interact. energy: 0.131 local terms energy: -132.372343 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -388.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387063 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.292 local terms energy: -124.390742 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -374.408675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.408675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.408675 (E_RNA) where: Base-Base interactions energy: -248.402 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.578 local terms energy: -125.427882 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -248.058674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.058674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.058674 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -75.811 Base-Backbone interact. energy: 0.448 local terms energy: -104.154008 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -14.182 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: 255 Temperature: 1.300000 Total energy: -137.816428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.816428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.816428 (E_RNA) where: Base-Base interactions energy: -55.572 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.066 local terms energy: -82.178816 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -11.963 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -167.481009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.481009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.481009 (E_RNA) where: Base-Base interactions energy: -83.260 where: short stacking energy: -43.665 Base-Backbone interact. energy: -1.275 local terms energy: -82.946595 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: 2.804 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -487.477799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477799 (E_RNA) where: Base-Base interactions energy: -339.682 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.414 local terms energy: -147.381037 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -460.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318813 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.049 local terms energy: -153.199614 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -431.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.796823 (E_RNA) where: Base-Base interactions energy: -294.459 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.086 local terms energy: -137.251634 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -435.757836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757836 (E_RNA) where: Base-Base interactions energy: -288.813 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.099 local terms energy: -146.846587 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -419.901597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.901597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.901597 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.094 local terms energy: -116.786361 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -10.631 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -372.430004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430004 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -108.787 Base-Backbone interact. energy: 0.423 local terms energy: -132.090221 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -351.137194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.137194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.137194 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.215 local terms energy: -111.891321 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -223.813355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.813355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.813355 (E_RNA) where: Base-Base interactions energy: -119.297 where: short stacking energy: -70.559 Base-Backbone interact. energy: -1.075 local terms energy: -103.441737 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -21.240 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -184.337447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.337447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.337447 (E_RNA) where: Base-Base interactions energy: -92.639 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.267 local terms energy: -91.431214 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -10.095 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -126.351356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.351356 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.061 local terms energy: -81.899183 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -490.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.894065 (E_RNA) where: Base-Base interactions energy: -338.489 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.082 local terms energy: -152.322269 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -448.692169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692169 (E_RNA) where: Base-Base interactions energy: -290.981 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.287 local terms energy: -157.998563 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -423.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.939938 (E_RNA) where: Base-Base interactions energy: -289.054 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.567 local terms energy: -134.319433 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -33.010 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -421.498969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.498969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.498969 (E_RNA) where: Base-Base interactions energy: -283.251 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.093 local terms energy: -138.154862 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -424.337789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.337789 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.055 local terms energy: -136.455368 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.503 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -375.446009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.446009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.446009 (E_RNA) where: Base-Base interactions energy: -255.753 where: short stacking energy: -115.005 Base-Backbone interact. energy: 0.530 local terms energy: -120.222807 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.889 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -365.663862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.663862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.663862 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.057 local terms energy: -120.565658 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -11.799 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -220.146903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146903 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -63.505 Base-Backbone interact. energy: 1.925 local terms energy: -98.836007 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -7.102 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -150.943698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.943698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.943698 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.367 local terms energy: -79.472432 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -144.646901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.646901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.646901 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -39.492 Base-Backbone interact. energy: 0.329 local terms energy: -95.344757 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -491.174327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.174327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.174327 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.523 local terms energy: -148.941980 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -456.079395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.079395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.079395 (E_RNA) where: Base-Base interactions energy: -302.695 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.189 local terms energy: -153.195125 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -25.327 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -424.387858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.387858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.387858 (E_RNA) where: Base-Base interactions energy: -289.607 where: short stacking energy: -130.941 Base-Backbone interact. energy: -0.762 local terms energy: -134.018524 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -424.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.215588 (E_RNA) where: Base-Base interactions energy: -292.685 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.041 local terms energy: -131.489363 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -427.282551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.282551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.282551 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.212 local terms energy: -142.700726 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -399.266612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.266612 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.579 local terms energy: -136.037603 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -360.035888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035888 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.441 local terms energy: -119.935321 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -247.542646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.542646 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -83.306 Base-Backbone interact. energy: -1.382 local terms energy: -96.101030 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -142.856296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.856296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.856296 (E_RNA) where: Base-Base interactions energy: -53.263 where: short stacking energy: -35.612 Base-Backbone interact. energy: 0.786 local terms energy: -90.379504 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -140.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.866798 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -32.496 Base-Backbone interact. energy: -0.462 local terms energy: -78.373457 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -16.441 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -484.692857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.692857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.692857 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.326 local terms energy: -144.169854 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -36.006 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -428.727977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.727977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727977 (E_RNA) where: Base-Base interactions energy: -297.750 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.041 local terms energy: -130.937752 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -449.141623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.141623 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.922 local terms energy: -148.319966 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.390 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -423.343649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.343649 (E_RNA) where: Base-Base interactions energy: -272.250 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.818 local terms energy: -150.275785 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -422.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733415 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.224 local terms energy: -139.763707 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -384.800771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.800771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.800771 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.667 local terms energy: -123.002449 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -392.263224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.263224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.263224 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -109.304 Base-Backbone interact. energy: -1.088 local terms energy: -127.723250 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -28.255 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: 259 Temperature: 1.250000 Total energy: -245.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777024 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.497 local terms energy: -90.366985 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -5.702 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -145.980555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.980555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980555 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -43.137 Base-Backbone interact. energy: -1.311 local terms energy: -89.309913 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -124.540069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540069 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -34.078 Base-Backbone interact. energy: -1.066 local terms energy: -80.858145 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -485.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997984 (E_RNA) where: Base-Base interactions energy: -334.387 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.220 local terms energy: -151.390958 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -38.231 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -436.488742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.488742 (E_RNA) where: Base-Base interactions energy: -291.384 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.073 local terms energy: -145.032115 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.084 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -444.800916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800916 (E_RNA) where: Base-Base interactions energy: -290.071 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.225 local terms energy: -154.505398 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -444.293123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.293123 (E_RNA) where: Base-Base interactions energy: -295.011 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.015 local terms energy: -149.267215 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.355 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: -393.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421042 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.033 local terms energy: -138.384585 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -413.526454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.526454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.526454 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.029 local terms energy: -133.879401 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -387.078378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.078378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.078378 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.448 local terms energy: -126.816774 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -259.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.462593 (E_RNA) where: Base-Base interactions energy: -152.608 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.943 local terms energy: -105.911347 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.491 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -138.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.336974 (E_RNA) where: Base-Base interactions energy: -57.902 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.738 local terms energy: -79.697191 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -127.843432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.843432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.843432 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.458 local terms energy: -80.111010 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -484.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144437 (E_RNA) where: Base-Base interactions energy: -339.999 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.050 local terms energy: -144.095805 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.202 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -455.828402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.828402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828402 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.569 local terms energy: -158.827832 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.111 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -417.538888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.538888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538888 (E_RNA) where: Base-Base interactions energy: -282.759 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.003 local terms energy: -134.777441 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -406.437914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.437914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.437914 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -124.310 Base-Backbone interact. energy: 0.115 local terms energy: -141.868920 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -438.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.360109 (E_RNA) where: Base-Base interactions energy: -297.721 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.015 local terms energy: -140.623750 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.902 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -406.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834025 (E_RNA) where: Base-Base interactions energy: -278.206 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.029 local terms energy: -128.599472 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -369.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320395 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -120.539 Base-Backbone interact. energy: -1.005 local terms energy: -117.793289 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -235.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134755 (E_RNA) where: Base-Base interactions energy: -138.109 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.420 local terms energy: -96.605438 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -131.335438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.335438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.335438 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.504 local terms energy: -81.293801 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -6.378 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -135.886705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.886705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.886705 (E_RNA) where: Base-Base interactions energy: -60.255 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.383 local terms energy: -75.248142 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: 2.882 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -457.941710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.941710 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.308 local terms energy: -147.486642 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -461.098753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.098753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.098753 (E_RNA) where: Base-Base interactions energy: -320.051 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.332 local terms energy: -140.715902 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -35.536 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -417.548790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.548790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.548790 (E_RNA) where: Base-Base interactions energy: -292.149 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.023 local terms energy: -125.377496 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -406.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.304583 (E_RNA) where: Base-Base interactions energy: -265.795 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.255 local terms energy: -140.254870 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -32.653 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -428.984629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.984629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.984629 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.680 local terms energy: -127.350961 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -408.332241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.332241 (E_RNA) where: Base-Base interactions energy: -278.227 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.065 local terms energy: -130.040777 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -364.357266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.357266 (E_RNA) where: Base-Base interactions energy: -251.498 where: short stacking energy: -114.977 Base-Backbone interact. energy: -1.398 local terms energy: -111.461021 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -256.411994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.411994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411994 (E_RNA) where: Base-Base interactions energy: -163.722 where: short stacking energy: -85.877 Base-Backbone interact. energy: 0.301 local terms energy: -92.991721 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -127.016247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.016247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.016247 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.497 local terms energy: -83.807171 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -133.230787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.230787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.230787 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -52.923 Base-Backbone interact. energy: 1.646 local terms energy: -81.953760 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -456.143044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.143044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143044 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.192 local terms energy: -161.362961 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -424.204606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.204606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204606 (E_RNA) where: Base-Base interactions energy: -276.091 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.005 local terms energy: -148.107980 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -456.997791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.997791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997791 (E_RNA) where: Base-Base interactions energy: -311.917 where: short stacking energy: -121.121 Base-Backbone interact. energy: -1.225 local terms energy: -143.854868 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.005 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -430.665580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.665580 (E_RNA) where: Base-Base interactions energy: -291.674 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.093 local terms energy: -138.898312 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -46.189 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -396.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828897 (E_RNA) where: Base-Base interactions energy: -266.722 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.275 local terms energy: -129.831113 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.676 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -419.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.220921 (E_RNA) where: Base-Base interactions energy: -281.985 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.027 local terms energy: -137.208901 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -357.305797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.305797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.305797 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.237 local terms energy: -121.168351 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.122 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: 263 Temperature: 1.250000 Total energy: -244.441852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.441852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.441852 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.395 local terms energy: -89.532021 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -140.377523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.377523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377523 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -36.241 Base-Backbone interact. energy: 0.050 local terms energy: -81.934510 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: 4.075 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -138.363761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.363761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.363761 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -47.117 Base-Backbone interact. energy: 0.949 local terms energy: -74.093321 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -6.715 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -458.419044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.419044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419044 (E_RNA) where: Base-Base interactions energy: -307.751 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.003 local terms energy: -150.664934 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.700 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -417.922137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.922137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.922137 (E_RNA) where: Base-Base interactions energy: -289.740 where: short stacking energy: -129.265 Base-Backbone interact. energy: 0.341 local terms energy: -128.523167 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -35.543 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -452.070375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.070375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.070375 (E_RNA) where: Base-Base interactions energy: -300.581 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.465 local terms energy: -151.024404 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.064 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -453.021904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021904 (E_RNA) where: Base-Base interactions energy: -321.619 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.322 local terms energy: -131.080563 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -439.871869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871869 (E_RNA) where: Base-Base interactions energy: -293.755 where: short stacking energy: -133.646 Base-Backbone interact. energy: 0.156 local terms energy: -146.272178 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -375.803066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.803066 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.803 local terms energy: -113.591657 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -355.892888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.892888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.892888 (E_RNA) where: Base-Base interactions energy: -239.072 where: short stacking energy: -108.458 Base-Backbone interact. energy: -0.163 local terms energy: -116.657454 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -29.076 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -223.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.497454 (E_RNA) where: Base-Base interactions energy: -124.851 where: short stacking energy: -63.400 Base-Backbone interact. energy: -1.521 local terms energy: -97.125451 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -128.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.859179 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -33.182 Base-Backbone interact. energy: -0.878 local terms energy: -91.927274 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -130.022509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.022509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.022509 (E_RNA) where: Base-Base interactions energy: -44.454 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.409 local terms energy: -85.159420 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -467.050216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050216 (E_RNA) where: Base-Base interactions energy: -317.454 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.001 local terms energy: -149.595467 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -452.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045760 (E_RNA) where: Base-Base interactions energy: -310.413 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.197 local terms energy: -141.435342 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -15.485 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -415.593210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.593210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.593210 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.463 local terms energy: -141.993465 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -429.219326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.219326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.219326 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.131 local terms energy: -147.455151 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -457.021027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.021027 (E_RNA) where: Base-Base interactions energy: -315.964 where: short stacking energy: -132.412 Base-Backbone interact. energy: -1.854 local terms energy: -139.202567 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -376.852021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.852021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.852021 (E_RNA) where: Base-Base interactions energy: -254.205 where: short stacking energy: -118.549 Base-Backbone interact. energy: 0.239 local terms energy: -122.885934 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -33.747 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -361.399415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.399415 (E_RNA) where: Base-Base interactions energy: -246.700 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.804 local terms energy: -113.895620 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -21.632 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -248.068925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.068925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.068925 (E_RNA) where: Base-Base interactions energy: -143.371 where: short stacking energy: -72.724 Base-Backbone interact. energy: 0.064 local terms energy: -104.762281 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -147.550439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.550439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.550439 (E_RNA) where: Base-Base interactions energy: -53.810 where: short stacking energy: -47.433 Base-Backbone interact. energy: -1.173 local terms energy: -92.568198 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -7.990 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -133.602791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.602791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.602791 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -38.327 Base-Backbone interact. energy: -0.222 local terms energy: -95.054224 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -456.693837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.693837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.693837 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.125 local terms energy: -155.653275 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -457.247967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.247967 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -143.796 Base-Backbone interact. energy: 0.981 local terms energy: -149.298683 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -46.984 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -430.421090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.421090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.421090 (E_RNA) where: Base-Base interactions energy: -290.320 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.805 local terms energy: -139.296164 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.730 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -411.989180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.989180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.989180 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -119.818 Base-Backbone interact. energy: 0.708 local terms energy: -117.494690 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -452.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.474103 (E_RNA) where: Base-Base interactions energy: -322.810 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.696 local terms energy: -128.968184 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -33.079 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -381.985826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985826 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.161 local terms energy: -128.786070 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -368.752847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.752847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752847 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.743 local terms energy: -118.460995 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -245.391139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391139 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -68.537 Base-Backbone interact. energy: 0.474 local terms energy: -107.146316 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -14.732 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -222.588555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.588555 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.359 local terms energy: -93.054135 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.560 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -133.725956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.725956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.725956 (E_RNA) where: Base-Base interactions energy: -54.720 where: short stacking energy: -49.570 Base-Backbone interact. energy: 1.301 local terms energy: -80.306912 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -460.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.043934 (E_RNA) where: Base-Base interactions energy: -313.595 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.175 local terms energy: -146.274019 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -435.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.961330 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.091 local terms energy: -145.354830 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.652 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -442.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.804401 (E_RNA) where: Base-Base interactions energy: -299.370 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.031 local terms energy: -143.403854 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -453.616328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.616328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.616328 (E_RNA) where: Base-Base interactions energy: -327.160 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.068 local terms energy: -126.388463 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.874 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -396.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790578 (E_RNA) where: Base-Base interactions energy: -273.382 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.535 local terms energy: -122.873557 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -31.353 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -373.229167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.229167 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.211 local terms energy: -118.570250 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -26.192 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -355.839800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.839800 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -110.537 Base-Backbone interact. energy: 1.163 local terms energy: -112.100729 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -28.673 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -229.528050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528050 (E_RNA) where: Base-Base interactions energy: -127.459 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.462 local terms energy: -101.607342 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -9.189 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -173.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.262313 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.967 local terms energy: -92.696742 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -10.220 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -129.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.454264 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.818 local terms energy: -71.699674 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: 7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -447.205831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.205831 (E_RNA) where: Base-Base interactions energy: -300.612 where: short stacking energy: -144.542 Base-Backbone interact. energy: 0.858 local terms energy: -147.451884 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -459.782990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.782990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782990 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.153 local terms energy: -154.142920 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -467.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.998477 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.166 local terms energy: -141.306454 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -438.580597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.580597 (E_RNA) where: Base-Base interactions energy: -297.983 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.025 local terms energy: -140.572556 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -399.740695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.740695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.740695 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.164 local terms energy: -130.143671 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -32.840 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -329.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.163077 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -95.560 Base-Backbone interact. energy: -1.436 local terms energy: -100.750020 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -18.272 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -357.263892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263892 (E_RNA) where: Base-Base interactions energy: -234.832 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.193 local terms energy: -122.238894 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.722 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -227.330057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.330057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.330057 (E_RNA) where: Base-Base interactions energy: -122.005 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.457 local terms energy: -104.868255 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -12.383 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: 268 Temperature: 1.300000 Total energy: -130.909527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.909527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.909527 (E_RNA) where: Base-Base interactions energy: -40.067 where: short stacking energy: -40.402 Base-Backbone interact. energy: -1.633 local terms energy: -89.209242 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -140.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.129463 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -51.797 Base-Backbone interact. energy: -0.131 local terms energy: -88.171371 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -448.656133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.656133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656133 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -141.604 Base-Backbone interact. energy: -1.381 local terms energy: -143.380764 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -31.723 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -475.844629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.844629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.844629 (E_RNA) where: Base-Base interactions energy: -322.161 where: short stacking energy: -133.924 Base-Backbone interact. energy: 0.216 local terms energy: -153.899040 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -447.384364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.384364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.384364 (E_RNA) where: Base-Base interactions energy: -306.805 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.421 local terms energy: -140.157924 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -421.660112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660112 (E_RNA) where: Base-Base interactions energy: -283.096 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.221 local terms energy: -138.343455 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -41.678 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: 269 Temperature: 1.100000 Total energy: -392.991989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991989 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -115.906 Base-Backbone interact. energy: 0.015 local terms energy: -133.486485 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -368.155306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155306 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.187 local terms energy: -126.821175 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.306 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -382.092350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.092350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.092350 (E_RNA) where: Base-Base interactions energy: -260.946 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.579 local terms energy: -120.567600 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -13.067 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -222.373010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.373010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.373010 (E_RNA) where: Base-Base interactions energy: -134.476 where: short stacking energy: -62.751 Base-Backbone interact. energy: -0.899 local terms energy: -86.997935 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -4.436 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: 269 Temperature: 1.300000 Total energy: -137.593410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.593410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.593410 (E_RNA) where: Base-Base interactions energy: -49.567 where: short stacking energy: -36.767 Base-Backbone interact. energy: -0.218 local terms energy: -87.808152 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -163.068817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.068817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.068817 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.634 local terms energy: -77.018045 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -475.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.528551 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.470 local terms energy: -138.213240 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -441.711617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.711617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.711617 (E_RNA) where: Base-Base interactions energy: -296.954 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.632 local terms energy: -144.125432 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.981 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -417.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.733508 (E_RNA) where: Base-Base interactions energy: -279.926 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.141 local terms energy: -137.667490 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -439.307155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.307155 (E_RNA) where: Base-Base interactions energy: -297.434 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.131 local terms energy: -141.742457 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -363.236320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.236320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.236320 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.666 local terms energy: -119.207008 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -372.993456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.993456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.993456 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.063 local terms energy: -125.154618 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -349.779294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.779294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.779294 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.100 local terms energy: -104.479836 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -224.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.228954 (E_RNA) where: Base-Base interactions energy: -129.577 where: short stacking energy: -63.937 Base-Backbone interact. energy: 0.815 local terms energy: -95.466282 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.509 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -179.210489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.210489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.210489 (E_RNA) where: Base-Base interactions energy: -92.991 where: short stacking energy: -55.613 Base-Backbone interact. energy: -1.621 local terms energy: -84.598299 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -2.037 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -132.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.228241 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -49.833 Base-Backbone interact. energy: -0.435 local terms energy: -73.825827 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -485.885207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.885207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.885207 (E_RNA) where: Base-Base interactions energy: -343.606 where: short stacking energy: -128.617 Base-Backbone interact. energy: 0.379 local terms energy: -142.658740 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -452.632235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.632235 (E_RNA) where: Base-Base interactions energy: -305.745 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.034 local terms energy: -146.853052 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -432.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.415681 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.090 local terms energy: -139.666912 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -416.564105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.564105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.564105 (E_RNA) where: Base-Base interactions energy: -283.470 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.637 local terms energy: -132.456982 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -366.828112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.828112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.828112 (E_RNA) where: Base-Base interactions energy: -248.035 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.623 local terms energy: -118.170679 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -364.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.370571 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.352 local terms energy: -106.269659 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -21.702 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -353.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962791 (E_RNA) where: Base-Base interactions energy: -236.789 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.227 local terms energy: -116.946704 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -236.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.743220 (E_RNA) where: Base-Base interactions energy: -133.524 where: short stacking energy: -59.270 Base-Backbone interact. energy: 0.789 local terms energy: -104.008698 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -204.000263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000263 (E_RNA) where: Base-Base interactions energy: -99.507 where: short stacking energy: -64.128 Base-Backbone interact. energy: 0.911 local terms energy: -105.404776 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -15.777 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -150.416711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.416711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.416711 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -40.727 Base-Backbone interact. energy: 0.612 local terms energy: -98.718130 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -7.866 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -490.792689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.792689 (E_RNA) where: Base-Base interactions energy: -335.250 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.695 local terms energy: -154.847146 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -41.472 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -456.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.185399 (E_RNA) where: Base-Base interactions energy: -305.670 where: short stacking energy: -132.183 Base-Backbone interact. energy: 0.573 local terms energy: -151.087982 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -439.206207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.206207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206207 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.117 local terms energy: -142.065985 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -443.197581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.197581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.197581 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.013 local terms energy: -145.844127 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -42.425 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -409.788956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.788956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788956 (E_RNA) where: Base-Base interactions energy: -268.522 where: short stacking energy: -123.800 Base-Backbone interact. energy: 0.651 local terms energy: -141.918351 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -35.714 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -367.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740356 (E_RNA) where: Base-Base interactions energy: -247.771 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.467 local terms energy: -119.503134 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -347.728359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.728359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.728359 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.499 local terms energy: -124.174221 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -255.727027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727027 (E_RNA) where: Base-Base interactions energy: -149.171 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.177 local terms energy: -106.378950 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -20.518 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -141.827260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.827260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.827260 (E_RNA) where: Base-Base interactions energy: -58.992 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.119 local terms energy: -82.716407 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -6.963 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -182.044003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.044003 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -45.718 Base-Backbone interact. energy: -0.358 local terms energy: -78.186405 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -11.186 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -493.369177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369177 (E_RNA) where: Base-Base interactions energy: -341.432 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.133 local terms energy: -151.803334 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -452.338160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.338160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.338160 (E_RNA) where: Base-Base interactions energy: -297.547 where: short stacking energy: -135.331 Base-Backbone interact. energy: -1.208 local terms energy: -153.583130 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -460.789535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.789535 (E_RNA) where: Base-Base interactions energy: -316.703 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.157 local terms energy: -143.930472 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -46.114 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -432.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.243763 (E_RNA) where: Base-Base interactions energy: -287.928 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.183 local terms energy: -144.133416 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -442.769350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.769350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.769350 (E_RNA) where: Base-Base interactions energy: -297.481 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.543 local terms energy: -144.745415 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -43.816 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -358.859025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859025 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.137 local terms energy: -108.724556 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -360.300025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.300025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300025 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.378 local terms energy: -107.105197 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -207.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.028328 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -62.591 Base-Backbone interact. energy: -1.143 local terms energy: -84.897027 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -2.017 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: 273 Temperature: 1.300000 Total energy: -124.117599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.117599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.117599 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.478 local terms energy: -84.936946 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -204.288295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.288295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.288295 (E_RNA) where: Base-Base interactions energy: -115.426 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.473 local terms energy: -88.389576 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -2.647 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -484.846470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.846470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.846470 (E_RNA) where: Base-Base interactions energy: -341.092 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.071 local terms energy: -143.683722 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.448 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -459.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280228 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.160 local terms energy: -147.351664 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -429.399708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399708 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -131.366 Base-Backbone interact. energy: -1.211 local terms energy: -145.428061 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -37.275 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -444.368683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.368683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.368683 (E_RNA) where: Base-Base interactions energy: -296.868 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.147 local terms energy: -147.354476 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.839 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -424.053319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.053319 (E_RNA) where: Base-Base interactions energy: -292.966 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.307 local terms energy: -130.780295 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -382.482279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482279 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -105.694 Base-Backbone interact. energy: 2.102 local terms energy: -124.518271 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -348.945694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945694 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.567 local terms energy: -94.471440 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -202.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.484863 (E_RNA) where: Base-Base interactions energy: -113.400 where: short stacking energy: -65.584 Base-Backbone interact. energy: 0.288 local terms energy: -89.372527 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -258.655271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.655271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.655271 (E_RNA) where: Base-Base interactions energy: -157.589 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.429 local terms energy: -100.637424 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -133.951694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.951694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.951694 (E_RNA) where: Base-Base interactions energy: -40.848 where: short stacking energy: -40.848 Base-Backbone interact. energy: 0.180 local terms energy: -93.284053 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -485.738566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.738566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738566 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -141.839 Base-Backbone interact. energy: 0.870 local terms energy: -140.838403 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -40.252 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -433.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.176944 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.026 local terms energy: -147.891375 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -435.099141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.099141 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.026 local terms energy: -149.409515 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -426.777066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.777066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.777066 (E_RNA) where: Base-Base interactions energy: -295.247 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.094 local terms energy: -131.436545 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -396.390772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.390772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390772 (E_RNA) where: Base-Base interactions energy: -268.536 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.206 local terms energy: -127.648129 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -33.225 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: 275 Temperature: 1.150000 Total energy: -377.173050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.173050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.173050 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.684 local terms energy: -118.165167 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -348.034655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.034655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.034655 (E_RNA) where: Base-Base interactions energy: -240.316 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.354 local terms energy: -107.364470 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -225.424787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.424787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.424787 (E_RNA) where: Base-Base interactions energy: -114.432 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.220 local terms energy: -110.772684 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -222.715406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715406 (E_RNA) where: Base-Base interactions energy: -127.168 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.345 local terms energy: -95.202611 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.373523 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.163 local terms energy: -92.928147 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -480.651079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.651079 (E_RNA) where: Base-Base interactions energy: -338.854 where: short stacking energy: -134.535 Base-Backbone interact. energy: 3.964 local terms energy: -145.760902 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -440.144755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144755 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.731 local terms energy: -141.763775 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -431.467401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.467401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.467401 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.739 local terms energy: -132.659478 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -428.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689747 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.008 local terms energy: -134.673548 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -40.889 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -386.209797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.209797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209797 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.407 local terms energy: -121.718281 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -36.211 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -378.282334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.282334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.282334 (E_RNA) where: Base-Base interactions energy: -258.740 where: short stacking energy: -111.738 Base-Backbone interact. energy: 2.049 local terms energy: -121.590664 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -386.839797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.839797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839797 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.578 local terms energy: -122.241819 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -221.951542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.951542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.951542 (E_RNA) where: Base-Base interactions energy: -130.030 where: short stacking energy: -61.109 Base-Backbone interact. energy: 0.237 local terms energy: -92.159199 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -12.942 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -134.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.475740 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.267 local terms energy: -93.949718 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -4.326 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -218.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.938531 (E_RNA) where: Base-Base interactions energy: -142.635 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.940 local terms energy: -75.363338 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -480.714627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.714627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714627 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.472 local terms energy: -142.784385 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -34.525 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -449.985083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.985083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.985083 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -151.236 Base-Backbone interact. energy: 0.835 local terms energy: -132.674135 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -435.943125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.943125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.943125 (E_RNA) where: Base-Base interactions energy: -292.062 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.295 local terms energy: -143.586368 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -437.901844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.901844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.901844 (E_RNA) where: Base-Base interactions energy: -301.933 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.159 local terms energy: -135.810342 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -38.040 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -420.164755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.164755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164755 (E_RNA) where: Base-Base interactions energy: -276.564 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.748 local terms energy: -142.852665 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.419 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -363.792618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.792618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.792618 (E_RNA) where: Base-Base interactions energy: -252.507 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.647 local terms energy: -110.638241 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -350.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945151 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -96.437 Base-Backbone interact. energy: 0.948 local terms energy: -105.797905 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -204.408596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408596 (E_RNA) where: Base-Base interactions energy: -121.877 where: short stacking energy: -63.944 Base-Backbone interact. energy: -1.406 local terms energy: -81.126264 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: 0.210 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.728520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.728520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728520 (E_RNA) where: Base-Base interactions energy: -48.934 where: short stacking energy: -39.220 Base-Backbone interact. energy: -0.148 local terms energy: -90.646040 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -9.589 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: 277 Temperature: 1.350000 Total energy: -219.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.774712 (E_RNA) where: Base-Base interactions energy: -140.334 where: short stacking energy: -64.288 Base-Backbone interact. energy: 0.712 local terms energy: -80.153034 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -484.350436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350436 (E_RNA) where: Base-Base interactions energy: -341.031 where: short stacking energy: -132.466 Base-Backbone interact. energy: 0.207 local terms energy: -143.526993 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -32.913 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -446.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.310420 (E_RNA) where: Base-Base interactions energy: -295.546 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.021 local terms energy: -150.743048 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -24.781 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -446.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609535 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.136 local terms energy: -150.051393 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.106 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -406.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.931417 (E_RNA) where: Base-Base interactions energy: -275.062 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.295 local terms energy: -131.574224 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -17.293 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -412.356872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.356872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.356872 (E_RNA) where: Base-Base interactions energy: -274.641 where: short stacking energy: -117.467 Base-Backbone interact. energy: 0.044 local terms energy: -137.760407 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.673 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -383.607586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607586 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -106.023 Base-Backbone interact. energy: -1.161 local terms energy: -128.011393 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -350.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.791163 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -96.116 Base-Backbone interact. energy: -1.816 local terms energy: -101.417291 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -222.343574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.343574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.343574 (E_RNA) where: Base-Base interactions energy: -114.749 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.258 local terms energy: -107.336456 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -10.758 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -214.498428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.498428 (E_RNA) where: Base-Base interactions energy: -118.075 where: short stacking energy: -66.437 Base-Backbone interact. energy: -0.458 local terms energy: -95.965802 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -126.007648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.007648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.007648 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.276 local terms energy: -78.299682 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.410 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -481.800497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800497 (E_RNA) where: Base-Base interactions energy: -348.009 where: short stacking energy: -138.495 Base-Backbone interact. energy: 0.013 local terms energy: -133.804323 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -459.117134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.117134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.117134 (E_RNA) where: Base-Base interactions energy: -305.659 where: short stacking energy: -143.169 Base-Backbone interact. energy: 0.961 local terms energy: -154.418924 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -438.099326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099326 (E_RNA) where: Base-Base interactions energy: -300.285 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.028 local terms energy: -137.786510 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.554 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -417.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.891515 (E_RNA) where: Base-Base interactions energy: -280.080 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.033 local terms energy: -137.778285 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.144 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -417.508713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.508713 (E_RNA) where: Base-Base interactions energy: -282.883 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.029 local terms energy: -134.596630 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -40.879 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -354.334288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.334288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.334288 (E_RNA) where: Base-Base interactions energy: -242.293 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.164 local terms energy: -111.877798 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -360.934104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934104 (E_RNA) where: Base-Base interactions energy: -236.263 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.113 local terms energy: -124.557512 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -248.086322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.086322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.086322 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -73.236 Base-Backbone interact. energy: -1.129 local terms energy: -81.555328 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -0.416 tors. eta vs tors. theta energy: -7.210 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -196.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.913579 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -55.619 Base-Backbone interact. energy: 0.838 local terms energy: -86.696718 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -126.929344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.929344 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.528 local terms energy: -87.328526 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -468.181383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.181383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.181383 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.037 local terms energy: -157.480352 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -479.943883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.943883 (E_RNA) where: Base-Base interactions energy: -329.862 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.822 local terms energy: -149.260474 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -432.031448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.031448 (E_RNA) where: Base-Base interactions energy: -282.312 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.241 local terms energy: -149.478331 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.695 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -417.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.886317 (E_RNA) where: Base-Base interactions energy: -292.212 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.193 local terms energy: -125.481559 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -17.673 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -415.535712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.535712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.535712 (E_RNA) where: Base-Base interactions energy: -276.502 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.040 local terms energy: -138.993194 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -361.006459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.006459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.006459 (E_RNA) where: Base-Base interactions energy: -257.464 where: short stacking energy: -108.745 Base-Backbone interact. energy: -1.923 local terms energy: -101.619784 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -26.432 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -351.089159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.089159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.089159 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.022 local terms energy: -121.037100 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -29.273 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -230.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.745923 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -60.222 Base-Backbone interact. energy: -0.282 local terms energy: -94.162981 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -3.322 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -222.610437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.610437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.610437 (E_RNA) where: Base-Base interactions energy: -119.695 where: short stacking energy: -51.443 Base-Backbone interact. energy: -2.036 local terms energy: -100.879982 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -131.767177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.767177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.767177 (E_RNA) where: Base-Base interactions energy: -54.075 where: short stacking energy: -39.262 Base-Backbone interact. energy: 1.889 local terms energy: -79.580756 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -461.205484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.205484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.205484 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.040 local terms energy: -143.679277 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -481.639052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.639052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639052 (E_RNA) where: Base-Base interactions energy: -337.446 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.618 local terms energy: -143.575207 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -440.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559933 (E_RNA) where: Base-Base interactions energy: -290.972 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.724 local terms energy: -148.863685 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -423.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.188677 (E_RNA) where: Base-Base interactions energy: -283.073 where: short stacking energy: -129.886 Base-Backbone interact. energy: -2.135 local terms energy: -137.981366 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -412.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.274158 (E_RNA) where: Base-Base interactions energy: -284.183 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.125 local terms energy: -127.966278 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -352.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944463 (E_RNA) where: Base-Base interactions energy: -245.190 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.212 local terms energy: -107.542786 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -26.406 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -344.362334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.362334 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.422 local terms energy: -116.217182 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -229.090631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.090631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.090631 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -64.973 Base-Backbone interact. energy: -1.389 local terms energy: -96.827052 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -202.258067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.258067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.258067 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.200 local terms energy: -84.597985 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -134.104980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.104980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.104980 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -30.750 Base-Backbone interact. energy: 0.019 local terms energy: -91.341666 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -483.997030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997030 (E_RNA) where: Base-Base interactions energy: -338.226 where: short stacking energy: -132.809 Base-Backbone interact. energy: -2.378 local terms energy: -143.392609 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -442.051179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.051179 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.002 local terms energy: -146.945581 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -436.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.127031 (E_RNA) where: Base-Base interactions energy: -286.879 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.008 local terms energy: -149.239982 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.695 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -421.350157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.350157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.350157 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.272 local terms energy: -142.089101 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -390.028107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.028107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.028107 (E_RNA) where: Base-Base interactions energy: -275.311 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.068 local terms energy: -114.648393 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -334.177625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.177625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.177625 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -85.720 Base-Backbone interact. energy: -1.311 local terms energy: -113.093888 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -365.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.314069 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.415 local terms energy: -123.779181 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -223.659673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.659673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.659673 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -55.174 Base-Backbone interact. energy: -0.732 local terms energy: -97.019250 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -212.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.068628 (E_RNA) where: Base-Base interactions energy: -112.249 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.108 local terms energy: -99.711874 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -131.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.001821 (E_RNA) where: Base-Base interactions energy: -60.680 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.477 local terms energy: -69.845281 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: 0.801 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -477.539135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.539135 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -138.309 Base-Backbone interact. energy: 1.652 local terms energy: -140.920656 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -447.758797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758797 (E_RNA) where: Base-Base interactions energy: -294.992 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.002 local terms energy: -152.764705 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -432.646139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.646139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.646139 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.080 local terms energy: -140.312475 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.887 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -436.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.693728 (E_RNA) where: Base-Base interactions energy: -305.301 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.185 local terms energy: -131.207726 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.963 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -395.323491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323491 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.430 local terms energy: -134.101997 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -362.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.075960 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -101.590 Base-Backbone interact. energy: 0.756 local terms energy: -105.616992 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -325.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.981476 (E_RNA) where: Base-Base interactions energy: -212.554 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.984 local terms energy: -112.443379 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -231.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.546610 (E_RNA) where: Base-Base interactions energy: -128.895 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.619 local terms energy: -102.032902 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -228.833432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.833432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.833432 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.258 local terms energy: -84.349115 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -152.402502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.402502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.402502 (E_RNA) where: Base-Base interactions energy: -65.058 where: short stacking energy: -58.533 Base-Backbone interact. energy: 1.334 local terms energy: -88.678241 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -459.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295352 (E_RNA) where: Base-Base interactions energy: -305.204 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.500 local terms energy: -153.591498 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -468.129540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129540 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.775 local terms energy: -138.699185 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -439.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924640 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.429 local terms energy: -139.314372 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -437.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.604270 (E_RNA) where: Base-Base interactions energy: -292.535 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.002 local terms energy: -145.067226 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.966 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -416.412047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.412047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.412047 (E_RNA) where: Base-Base interactions energy: -282.833 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.481 local terms energy: -133.098637 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.923 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -356.092590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.092590 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -93.140 Base-Backbone interact. energy: -1.350 local terms energy: -117.702804 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -18.752 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -332.068156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.068156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068156 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -92.912 Base-Backbone interact. energy: 0.017 local terms energy: -94.805929 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -225.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968465 (E_RNA) where: Base-Base interactions energy: -131.113 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.455 local terms energy: -94.400531 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -226.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.429302 (E_RNA) where: Base-Base interactions energy: -137.670 where: short stacking energy: -75.973 Base-Backbone interact. energy: 2.366 local terms energy: -91.125431 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -154.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.659437 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.433 local terms energy: -95.866594 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -456.660992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.660992 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.008 local terms energy: -149.256208 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -473.770501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.770501 (E_RNA) where: Base-Base interactions energy: -329.329 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.583 local terms energy: -143.857826 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.835 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -444.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.310031 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.193 local terms energy: -151.792262 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -435.917626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.917626 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -135.489 Base-Backbone interact. energy: 0.738 local terms energy: -149.501143 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -434.500846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500846 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.029 local terms energy: -134.459995 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -15.809 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -350.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.578140 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.227 local terms energy: -114.271243 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.020 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -355.935426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.935426 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -99.711 Base-Backbone interact. energy: -1.925 local terms energy: -116.126880 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -286.936717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.936717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.936717 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.329 local terms energy: -95.014394 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -22.290 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -249.216695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.216695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216695 (E_RNA) where: Base-Base interactions energy: -143.282 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.634 local terms energy: -105.300698 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -135.211404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.211404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.211404 (E_RNA) where: Base-Base interactions energy: -51.796 where: short stacking energy: -41.526 Base-Backbone interact. energy: 0.783 local terms energy: -84.199033 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -0.817 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: 286 Temperature: 0.900000 Total energy: -463.560200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560200 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.003 local terms energy: -152.862196 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.167 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: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -488.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.137150 (E_RNA) where: Base-Base interactions energy: -343.949 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.363 local terms energy: -143.825032 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -441.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.483408 (E_RNA) where: Base-Base interactions energy: -304.002 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.208 local terms energy: -137.274056 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -432.152354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.152354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.152354 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.010 local terms energy: -141.695036 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -433.490315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.490315 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -131.430 Base-Backbone interact. energy: 0.474 local terms energy: -143.912610 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -334.396541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.396541 (E_RNA) where: Base-Base interactions energy: -227.080 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.282 local terms energy: -107.034241 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -361.796272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.796272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.796272 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.632 local terms energy: -103.822411 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -276.291746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.291746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.291746 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -80.358 Base-Backbone interact. energy: -0.622 local terms energy: -107.269675 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -221.418943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.418943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.418943 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -58.619 Base-Backbone interact. energy: 0.341 local terms energy: -106.794521 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -135.531605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.531605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.531605 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -44.924 Base-Backbone interact. energy: -0.060 local terms energy: -86.220497 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -451.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.928464 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -133.601 Base-Backbone interact. energy: 0.173 local terms energy: -151.836059 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -478.568947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568947 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.554 local terms energy: -145.367302 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -434.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.406806 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.422 local terms energy: -135.586864 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -435.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.021903 (E_RNA) where: Base-Base interactions energy: -305.531 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.292 local terms energy: -129.783004 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -412.797483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.797483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.797483 (E_RNA) where: Base-Base interactions energy: -283.466 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.285 local terms energy: -129.047063 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.097 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -387.212470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.212470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.212470 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.718 local terms energy: -132.730590 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -333.130450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.130450 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.904 local terms energy: -100.703915 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -277.301398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.301398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301398 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.386 local terms energy: -103.792980 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -214.088563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.088563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.088563 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -62.802 Base-Backbone interact. energy: -0.489 local terms energy: -100.644462 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -7.874 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -154.114843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.114843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.114843 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -46.639 Base-Backbone interact. energy: -1.463 local terms energy: -99.109160 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -3.112 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -477.138478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138478 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -128.676 Base-Backbone interact. energy: -1.436 local terms energy: -141.669392 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -444.356985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.356985 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -131.262 Base-Backbone interact. energy: -0.043 local terms energy: -156.058962 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.390 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -441.534299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.534299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534299 (E_RNA) where: Base-Base interactions energy: -298.970 where: short stacking energy: -131.882 Base-Backbone interact. energy: -0.240 local terms energy: -142.324907 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -434.218554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.218554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218554 (E_RNA) where: Base-Base interactions energy: -297.307 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.222 local terms energy: -136.689764 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -410.999258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.999258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.999258 (E_RNA) where: Base-Base interactions energy: -277.935 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.228 local terms energy: -132.836363 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -384.930016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.930016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.930016 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.582 local terms energy: -125.541799 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -328.440032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.440032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.440032 (E_RNA) where: Base-Base interactions energy: -211.211 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.490 local terms energy: -116.738346 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -265.572669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.572669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.572669 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.389 local terms energy: -94.232390 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -222.872220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.872220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.872220 (E_RNA) where: Base-Base interactions energy: -113.934 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.197 local terms energy: -108.740845 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -141.987741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.987741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.987741 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -29.694 Base-Backbone interact. energy: 1.833 local terms energy: -99.961025 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -482.942395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.942395 (E_RNA) where: Base-Base interactions energy: -340.313 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.584 local terms energy: -142.045860 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.627 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -454.355243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.355243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.355243 (E_RNA) where: Base-Base interactions energy: -297.127 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.230 local terms energy: -156.998731 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -451.376491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.376491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.376491 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.169 local terms energy: -147.538620 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -42.506 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -419.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.150410 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.085 local terms energy: -123.671252 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.279 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -422.691898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.691898 (E_RNA) where: Base-Base interactions energy: -286.559 where: short stacking energy: -128.746 Base-Backbone interact. energy: -0.430 local terms energy: -135.702206 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -362.650857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.650857 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.284 local terms energy: -104.554986 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -322.174251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174251 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.844 local terms energy: -107.526372 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -245.878837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.878837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.878837 (E_RNA) where: Base-Base interactions energy: -133.603 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.126 local terms energy: -112.149523 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -224.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606030 (E_RNA) where: Base-Base interactions energy: -132.298 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.642 local terms energy: -91.666460 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -153.577998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.577998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.577998 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -31.940 Base-Backbone interact. energy: 0.484 local terms energy: -88.676895 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: 0.122 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -463.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.720370 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.042 local terms energy: -143.239760 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -478.825344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825344 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.037 local terms energy: -138.594905 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -433.764402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.764402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.764402 (E_RNA) where: Base-Base interactions energy: -281.065 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.027 local terms energy: -152.672599 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.724 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -427.656141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.656141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.656141 (E_RNA) where: Base-Base interactions energy: -287.486 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.016 local terms energy: -140.153833 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -388.184116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184116 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.745 local terms energy: -119.114540 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -26.455 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -370.372879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372879 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.256 local terms energy: -126.105765 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -292.180775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.180775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.180775 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.110 local terms energy: -98.927516 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -252.169652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.169652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.169652 (E_RNA) where: Base-Base interactions energy: -146.687 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.078 local terms energy: -105.405064 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -201.005552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.005552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.005552 (E_RNA) where: Base-Base interactions energy: -108.799 where: short stacking energy: -50.956 Base-Backbone interact. energy: -1.148 local terms energy: -91.058924 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -7.147 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -140.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.433013 (E_RNA) where: Base-Base interactions energy: -52.587 where: short stacking energy: -44.630 Base-Backbone interact. energy: -0.572 local terms energy: -87.274272 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -1.780 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -460.629408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.629408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629408 (E_RNA) where: Base-Base interactions energy: -309.632 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.006 local terms energy: -150.991099 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -45.381 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -446.795044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.795044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.795044 (E_RNA) where: Base-Base interactions energy: -296.957 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.075 local terms energy: -149.762684 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -474.656968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.656968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656968 (E_RNA) where: Base-Base interactions energy: -330.918 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.626 local terms energy: -142.112482 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.334 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -421.021625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.021625 (E_RNA) where: Base-Base interactions energy: -281.549 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.066 local terms energy: -139.406354 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.253 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -393.122290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.122290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.122290 (E_RNA) where: Base-Base interactions energy: -271.903 where: short stacking energy: -122.715 Base-Backbone interact. energy: -0.236 local terms energy: -120.983485 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -26.094 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -390.140212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140212 (E_RNA) where: Base-Base interactions energy: -264.517 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.509 local terms energy: -125.113756 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -35.770 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -294.227045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.227045 (E_RNA) where: Base-Base interactions energy: -190.761 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.496 local terms energy: -102.969807 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -224.907681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.907681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.907681 (E_RNA) where: Base-Base interactions energy: -132.331 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.542 local terms energy: -92.034392 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -215.528676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528676 (E_RNA) where: Base-Base interactions energy: -128.531 where: short stacking energy: -72.723 Base-Backbone interact. energy: 1.099 local terms energy: -88.096519 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -158.751042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.751042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.751042 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.344 local terms energy: -86.166425 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -448.013114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013114 (E_RNA) where: Base-Base interactions energy: -310.019 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.008 local terms energy: -137.985270 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.204 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -452.919259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919259 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.451 local terms energy: -146.236372 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -40.201 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -470.263331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.263331 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.470 local terms energy: -134.914644 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -420.630166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.630166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.630166 (E_RNA) where: Base-Base interactions energy: -292.391 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.105 local terms energy: -128.134075 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.268 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -399.645081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.645081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.645081 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.348 local terms energy: -127.718900 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.931 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -382.102135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.102135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102135 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.213 local terms energy: -119.725062 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -32.386 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -309.301583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.301583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.301583 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -89.955 Base-Backbone interact. energy: 0.958 local terms energy: -110.267797 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -244.235859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235859 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.092 local terms energy: -93.280391 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -10.106 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -223.875386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.875386 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.272 local terms energy: -102.844414 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -146.090304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.090304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090304 (E_RNA) where: Base-Base interactions energy: -72.203 where: short stacking energy: -56.851 Base-Backbone interact. energy: 0.320 local terms energy: -74.207723 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -4.379 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: 293 Temperature: 0.900000 Total energy: -454.271804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.271804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.271804 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.006 local terms energy: -147.338529 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -45.846 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -471.209686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.209686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.209686 (E_RNA) where: Base-Base interactions energy: -329.842 where: short stacking energy: -129.501 Base-Backbone interact. energy: -1.052 local terms energy: -140.315685 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -34.638 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: 293 Temperature: 1.000000 Total energy: -454.093308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.093308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.093308 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.030 local terms energy: -145.971273 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -427.007523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.007523 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.076 local terms energy: -132.418772 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -411.748962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.748962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.748962 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -129.701 Base-Backbone interact. energy: 0.105 local terms energy: -129.620325 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.376 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -382.626703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.626703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.626703 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.210 local terms energy: -118.496561 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -285.210227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.210227 (E_RNA) where: Base-Base interactions energy: -188.598 where: short stacking energy: -85.271 Base-Backbone interact. energy: 0.639 local terms energy: -97.251364 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -244.891254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.891254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.891254 (E_RNA) where: Base-Base interactions energy: -139.103 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.242 local terms energy: -105.545992 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -22.289 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -240.351266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.351266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.351266 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.393 local terms energy: -105.141501 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -133.560959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.560959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.560959 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -44.332 Base-Backbone interact. energy: -0.170 local terms energy: -89.058675 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -8.140 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -451.772227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772227 (E_RNA) where: Base-Base interactions energy: -302.421 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.056 local terms energy: -149.295670 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -470.096124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.096124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096124 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.488 local terms energy: -137.669943 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -37.553 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -438.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.360771 (E_RNA) where: Base-Base interactions energy: -289.199 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.102 local terms energy: -149.059832 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.781 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -444.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.847897 (E_RNA) where: Base-Base interactions energy: -296.769 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.079 local terms energy: -148.000143 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.097 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -411.136709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136709 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.431 local terms energy: -130.648279 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -33.316 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -372.700161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.700161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700161 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.479 local terms energy: -117.298622 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -275.752797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.752797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752797 (E_RNA) where: Base-Base interactions energy: -167.534 where: short stacking energy: -73.527 Base-Backbone interact. energy: 0.487 local terms energy: -108.705398 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -236.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.828182 (E_RNA) where: Base-Base interactions energy: -154.096 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.615 local terms energy: -81.117153 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -224.391129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.391129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.391129 (E_RNA) where: Base-Base interactions energy: -132.450 where: short stacking energy: -71.344 Base-Backbone interact. energy: 0.927 local terms energy: -92.868145 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -128.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.934227 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -35.930 Base-Backbone interact. energy: 1.407 local terms energy: -86.649695 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -2.915 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -462.827135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.827135 (E_RNA) where: Base-Base interactions energy: -316.319 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.176 local terms energy: -146.332001 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -461.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.393411 (E_RNA) where: Base-Base interactions energy: -306.639 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.468 local terms energy: -154.286842 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.394 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -453.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354693 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.509 local terms energy: -126.601096 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -431.806956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.806956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.806956 (E_RNA) where: Base-Base interactions energy: -280.917 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.086 local terms energy: -150.803680 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -401.239935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.239935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.239935 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.542 local terms energy: -136.816293 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -29.535 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -374.787029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.787029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.787029 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.677 local terms energy: -121.073828 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -271.079623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.079623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.079623 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.533 local terms energy: -99.334121 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -9.953 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -236.740691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.740691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.740691 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -75.503 Base-Backbone interact. energy: -2.241 local terms energy: -95.006690 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -17.009 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -219.214518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.214518 (E_RNA) where: Base-Base interactions energy: -129.637 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.029 local terms energy: -89.548948 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -123.800043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.800043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.800043 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.287 local terms energy: -77.560981 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -480.027826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.027826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027826 (E_RNA) where: Base-Base interactions energy: -325.870 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.003 local terms energy: -154.154738 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -461.770336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.770336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770336 (E_RNA) where: Base-Base interactions energy: -314.409 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.646 local terms energy: -146.715427 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -434.005832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.005832 (E_RNA) where: Base-Base interactions energy: -289.053 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.253 local terms energy: -144.700526 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -446.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.014815 (E_RNA) where: Base-Base interactions energy: -305.187 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.192 local terms energy: -140.636208 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -373.670224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.670224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.670224 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.572 local terms energy: -119.250432 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -388.442042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.442042 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -117.108 Base-Backbone interact. energy: -1.228 local terms energy: -126.348109 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -30.801 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -268.872029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.872029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.872029 (E_RNA) where: Base-Base interactions energy: -170.553 where: short stacking energy: -69.362 Base-Backbone interact. energy: -1.457 local terms energy: -96.861846 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -9.690 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -273.754567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.754567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.754567 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.166 local terms energy: -97.993171 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -197.197232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.197232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.197232 (E_RNA) where: Base-Base interactions energy: -104.993 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.446 local terms energy: -91.757934 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -135.630111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.630111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.630111 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -41.484 Base-Backbone interact. energy: -0.395 local terms energy: -92.273092 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -464.311835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.311835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.311835 (E_RNA) where: Base-Base interactions energy: -311.314 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.003 local terms energy: -152.994926 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -461.337019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.337019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.337019 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.101 local terms energy: -152.961430 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -446.131659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131659 (E_RNA) where: Base-Base interactions energy: -305.920 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.164 local terms energy: -140.047640 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -427.571803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571803 (E_RNA) where: Base-Base interactions energy: -307.661 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.318 local terms energy: -119.592907 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -392.734197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.734197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734197 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -100.982 Base-Backbone interact. energy: -1.224 local terms energy: -131.363772 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -339.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.619535 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.329 local terms energy: -120.428282 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -271.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.382806 (E_RNA) where: Base-Base interactions energy: -158.869 where: short stacking energy: -72.527 Base-Backbone interact. energy: -1.458 local terms energy: -111.055611 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -12.016 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -246.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.552546 (E_RNA) where: Base-Base interactions energy: -149.434 where: short stacking energy: -86.038 Base-Backbone interact. energy: 0.171 local terms energy: -97.290030 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -164.045904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.045904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.045904 (E_RNA) where: Base-Base interactions energy: -86.487 where: short stacking energy: -57.420 Base-Backbone interact. energy: 0.502 local terms energy: -78.061265 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -130.837406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.837406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.837406 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.427 local terms energy: -85.424288 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -2.160 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -457.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089888 (E_RNA) where: Base-Base interactions energy: -309.904 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.013 local terms energy: -147.172797 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.888 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -458.738058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.738058 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.131 local terms energy: -145.510642 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -435.735743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.735743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.735743 (E_RNA) where: Base-Base interactions energy: -303.932 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.608 local terms energy: -131.195156 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -447.983437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.983437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983437 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.220 local terms energy: -138.505524 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -421.102811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.102811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.102811 (E_RNA) where: Base-Base interactions energy: -275.539 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.760 local terms energy: -144.804198 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.755 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -383.333840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.333840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333840 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -110.055 Base-Backbone interact. energy: 0.190 local terms energy: -130.928051 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.899 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -265.651450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.651450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.651450 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -85.767 Base-Backbone interact. energy: 3.890 local terms energy: -92.869570 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -219.262298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.262298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.262298 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -71.750 Base-Backbone interact. energy: 0.209 local terms energy: -89.427409 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -9.282 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: 298 Temperature: 1.300000 Total energy: -154.948550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948550 (E_RNA) where: Base-Base interactions energy: -61.247 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.253 local terms energy: -93.448377 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -126.775834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.775834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.775834 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -44.391 Base-Backbone interact. energy: 1.583 local terms energy: -83.968543 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -461.890690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.890690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.890690 (E_RNA) where: Base-Base interactions energy: -307.328 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.002 local terms energy: -154.561300 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -456.702303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.702303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.702303 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.104 local terms energy: -135.871094 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.093 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -461.248940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248940 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.003 local terms energy: -154.277544 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -444.077367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.077367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.077367 (E_RNA) where: Base-Base interactions energy: -297.954 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.169 local terms energy: -145.954498 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -17.429 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -415.463897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.463897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.463897 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.796 local terms energy: -132.697256 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.877 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -365.996226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.996226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.996226 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -110.187 Base-Backbone interact. energy: 0.540 local terms energy: -120.113978 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -19.155 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -253.618716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.618716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.618716 (E_RNA) where: Base-Base interactions energy: -146.020 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.544 local terms energy: -107.054875 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -17.725 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -248.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.022759 (E_RNA) where: Base-Base interactions energy: -138.136 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.192 local terms energy: -109.694557 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -12.158 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -149.539131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.539131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.539131 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -43.374 Base-Backbone interact. energy: -0.689 local terms energy: -83.449299 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -123.655861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.655861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.655861 (E_RNA) where: Base-Base interactions energy: -38.656 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.030 local terms energy: -84.969745 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: 2.595 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: 300 Temperature: 0.900000 Total energy: -478.439225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.439225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.439225 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.002 local terms energy: -160.173178 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.468 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -466.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.080932 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.120 local terms energy: -147.084481 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.141 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -452.545525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545525 (E_RNA) where: Base-Base interactions energy: -303.276 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.113 local terms energy: -149.156758 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -415.837329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.837329 (E_RNA) where: Base-Base interactions energy: -295.912 where: short stacking energy: -116.118 Base-Backbone interact. energy: 0.656 local terms energy: -120.581394 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -33.089 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -419.430512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.430512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.430512 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.888 local terms energy: -135.794491 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -364.946409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.946409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.946409 (E_RNA) where: Base-Base interactions energy: -255.019 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.107 local terms energy: -109.820230 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -253.044662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.044662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.044662 (E_RNA) where: Base-Base interactions energy: -151.112 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.038 local terms energy: -101.894843 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -277.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.096216 (E_RNA) where: Base-Base interactions energy: -152.671 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.117 local terms energy: -124.307901 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -139.822716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.822716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822716 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.982 local terms energy: -87.621259 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -137.017171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.017171 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -29.629 Base-Backbone interact. energy: 1.448 local terms energy: -85.009335 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -463.148287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148287 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.001 local terms energy: -152.225567 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -47.381 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -461.608515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608515 (E_RNA) where: Base-Base interactions energy: -316.015 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.563 local terms energy: -145.030332 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -435.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966574 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.110 local terms energy: -142.425886 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -429.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.606149 (E_RNA) where: Base-Base interactions energy: -291.828 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.561 local terms energy: -137.216400 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -31.346 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -419.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826630 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.149 local terms energy: -131.118757 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -346.615095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.615095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.615095 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.142 local terms energy: -117.599137 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -243.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.180402 (E_RNA) where: Base-Base interactions energy: -134.829 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.307 local terms energy: -108.044348 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -243.351491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.351491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.351491 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -79.642 Base-Backbone interact. energy: 2.321 local terms energy: -97.137752 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -12.486 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -131.123164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.123164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.123164 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -33.362 Base-Backbone interact. energy: -1.021 local terms energy: -85.350653 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -1.405 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -200.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.290763 (E_RNA) where: Base-Base interactions energy: -118.616 where: short stacking energy: -57.497 Base-Backbone interact. energy: 0.996 local terms energy: -82.671638 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -6.876 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -466.554803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.554803 (E_RNA) where: Base-Base interactions energy: -320.680 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.225 local terms energy: -145.650306 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -458.002490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.002490 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.115 local terms energy: -153.196660 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -453.523770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523770 (E_RNA) where: Base-Base interactions energy: -304.767 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.029 local terms energy: -148.727891 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.001 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -448.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470907 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.061 local terms energy: -146.136621 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -428.393565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.393565 (E_RNA) where: Base-Base interactions energy: -298.933 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.141 local terms energy: -129.319219 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -331.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837865 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.237 local terms energy: -107.543066 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -241.735664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.735664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.735664 (E_RNA) where: Base-Base interactions energy: -142.261 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.703 local terms energy: -98.771604 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -7.771 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -237.473626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.473626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.473626 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -69.530 Base-Backbone interact. energy: -2.716 local terms energy: -92.862166 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -13.327 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: 302 Temperature: 1.300000 Total energy: -211.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.803909 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.512 local terms energy: -101.852625 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -7.700 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: 302 Temperature: 1.350000 Total energy: -127.807772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.807772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.807772 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -36.769 Base-Backbone interact. energy: 0.038 local terms energy: -74.798581 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -2.095 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -477.581413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581413 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.676 local terms energy: -146.765490 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -35.532 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -448.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.126362 (E_RNA) where: Base-Base interactions energy: -306.165 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.718 local terms energy: -141.243869 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -440.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.223214 (E_RNA) where: Base-Base interactions energy: -292.152 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.082 local terms energy: -147.989758 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -42.409 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -436.400338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.400338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.400338 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.002 local terms energy: -139.761782 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -429.433478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.433478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.433478 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.124 local terms energy: -142.253517 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -41.554 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -365.258523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.258523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.258523 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.540 local terms energy: -128.593919 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -238.936138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936138 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.120 local terms energy: -113.011600 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.719 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -218.766932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.766932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.766932 (E_RNA) where: Base-Base interactions energy: -124.813 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.484 local terms energy: -93.469258 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -9.015 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -217.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.390013 (E_RNA) where: Base-Base interactions energy: -125.106 where: short stacking energy: -74.363 Base-Backbone interact. energy: -0.749 local terms energy: -91.534502 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -9.078 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -137.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.389899 (E_RNA) where: Base-Base interactions energy: -55.072 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.267 local terms energy: -82.050658 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.044 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -470.166919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166919 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.096 local terms energy: -147.166542 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -446.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.910188 (E_RNA) where: Base-Base interactions energy: -293.035 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.754 local terms energy: -153.121297 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -461.793146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.793146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793146 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.113 local terms energy: -154.713293 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -42.413 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -445.920562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.920562 (E_RNA) where: Base-Base interactions energy: -296.082 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.296 local terms energy: -149.543414 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -340.121530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121530 (E_RNA) where: Base-Base interactions energy: -222.216 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.228 local terms energy: -117.678278 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -418.658849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.658849 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.058 local terms energy: -124.969173 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.628 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: 304 Temperature: 1.200000 Total energy: -224.709003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.709003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.709003 (E_RNA) where: Base-Base interactions energy: -126.780 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.191 local terms energy: -97.737876 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -231.076048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.076048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.076048 (E_RNA) where: Base-Base interactions energy: -138.431 where: short stacking energy: -73.316 Base-Backbone interact. energy: 0.826 local terms energy: -93.471915 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -228.204621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.204621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.204621 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -77.442 Base-Backbone interact. energy: 0.882 local terms energy: -82.405001 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -136.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.069920 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.845 local terms energy: -72.950838 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -471.366618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.366618 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.141 local terms energy: -136.778807 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -454.240877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.240877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.240877 (E_RNA) where: Base-Base interactions energy: -299.008 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.314 local terms energy: -154.918063 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -455.087470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.087470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.087470 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.037 local terms energy: -138.798130 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -432.386511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.386511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.386511 (E_RNA) where: Base-Base interactions energy: -290.078 where: short stacking energy: -135.576 Base-Backbone interact. energy: 0.030 local terms energy: -142.338792 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -41.463 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -340.147372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147372 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.457 local terms energy: -107.465586 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -411.870685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.870685 (E_RNA) where: Base-Base interactions energy: -283.840 where: short stacking energy: -133.639 Base-Backbone interact. energy: 1.625 local terms energy: -129.656266 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -241.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.059254 (E_RNA) where: Base-Base interactions energy: -131.810 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.248 local terms energy: -109.001381 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -17.139 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -295.395508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.395508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.395508 (E_RNA) where: Base-Base interactions energy: -181.069 where: short stacking energy: -94.221 Base-Backbone interact. energy: -1.122 local terms energy: -113.205249 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -228.185180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.185180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.185180 (E_RNA) where: Base-Base interactions energy: -129.212 where: short stacking energy: -67.434 Base-Backbone interact. energy: 0.840 local terms energy: -99.813367 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -6.107 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: 305 Temperature: 1.350000 Total energy: -137.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.690366 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.326 local terms energy: -90.549513 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -463.919326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.919326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.919326 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.157 local terms energy: -154.887870 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -38.913 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -465.208219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.208219 (E_RNA) where: Base-Base interactions energy: -326.987 where: short stacking energy: -133.945 Base-Backbone interact. energy: 1.326 local terms energy: -139.547295 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -452.178795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.178795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.178795 (E_RNA) where: Base-Base interactions energy: -302.259 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.655 local terms energy: -149.264947 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.150 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -440.409502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.409502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.409502 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.862 local terms energy: -141.336056 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.754 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -418.610795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.610795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.610795 (E_RNA) where: Base-Base interactions energy: -279.244 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.051 local terms energy: -139.315822 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -362.818967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818967 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.143 local terms energy: -120.026549 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -303.650210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.650210 (E_RNA) where: Base-Base interactions energy: -196.655 where: short stacking energy: -102.378 Base-Backbone interact. energy: 1.681 local terms energy: -108.675624 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.658 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -234.362781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.362781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.362781 (E_RNA) where: Base-Base interactions energy: -121.112 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.095 local terms energy: -113.155299 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -216.781745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.781745 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.025 local terms energy: -91.594089 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -136.173239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.173239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.173239 (E_RNA) where: Base-Base interactions energy: -62.019 where: short stacking energy: -49.495 Base-Backbone interact. energy: 2.084 local terms energy: -76.238198 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -454.458188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.458188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.458188 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -135.723 Base-Backbone interact. energy: -1.863 local terms energy: -144.503571 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.980 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -458.590784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.590784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.590784 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.338 local terms energy: -141.881800 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -445.455487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.455487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.455487 (E_RNA) where: Base-Base interactions energy: -298.834 where: short stacking energy: -140.963 Base-Backbone interact. energy: -1.007 local terms energy: -145.615153 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.554 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -441.882946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.882946 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.755 local terms energy: -144.735058 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.704 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -425.335903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.335903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335903 (E_RNA) where: Base-Base interactions energy: -283.009 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.199 local terms energy: -142.127268 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.821 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -377.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799533 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.253 local terms energy: -128.716663 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.948 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -282.623728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.623728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.623728 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.149 local terms energy: -101.690062 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -8.501 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: 307 Temperature: 1.250000 Total energy: -226.213282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.213282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.213282 (E_RNA) where: Base-Base interactions energy: -128.454 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.477 local terms energy: -97.281712 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -231.458611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.458611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.458611 (E_RNA) where: Base-Base interactions energy: -125.077 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.045 local terms energy: -106.336742 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -136.540244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.540244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.540244 (E_RNA) where: Base-Base interactions energy: -51.690 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.016 local terms energy: -84.834320 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -446.247284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247284 (E_RNA) where: Base-Base interactions energy: -294.067 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.011 local terms energy: -152.169098 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -465.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031153 (E_RNA) where: Base-Base interactions energy: -324.990 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.404 local terms energy: -139.637026 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -33.427 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -453.683236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.683236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.683236 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.021 local terms energy: -151.440162 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -435.184775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.184775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.184775 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.116 local terms energy: -139.766946 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -415.908956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.908956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.908956 (E_RNA) where: Base-Base interactions energy: -280.747 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.265 local terms energy: -134.897117 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.407 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -361.115335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.115335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115335 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.386 local terms energy: -114.628294 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -20.113 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -230.585491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585491 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.586 local terms energy: -100.964500 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -284.661405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.661405 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -84.955 Base-Backbone interact. energy: -0.338 local terms energy: -97.777165 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -233.923817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.923817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.923817 (E_RNA) where: Base-Base interactions energy: -134.441 where: short stacking energy: -67.326 Base-Backbone interact. energy: -0.744 local terms energy: -98.739427 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -8.113 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: 308 Temperature: 1.350000 Total energy: -117.847148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.847148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.847148 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -38.538 Base-Backbone interact. energy: -0.577 local terms energy: -74.287325 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -448.594859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.594859 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.006 local terms energy: -143.060345 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -454.669454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.669454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.669454 (E_RNA) where: Base-Base interactions energy: -311.164 where: short stacking energy: -128.549 Base-Backbone interact. energy: -1.168 local terms energy: -142.337139 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -34.291 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -446.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.773033 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.008 local terms energy: -140.594386 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -421.778203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.778203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778203 (E_RNA) where: Base-Base interactions energy: -279.464 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.080 local terms energy: -142.233566 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -417.119944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.119944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.119944 (E_RNA) where: Base-Base interactions energy: -287.176 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.452 local terms energy: -129.491139 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.671 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -363.312669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.312669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.312669 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -97.977 Base-Backbone interact. energy: -1.033 local terms energy: -121.643624 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -292.663847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.663847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.663847 (E_RNA) where: Base-Base interactions energy: -180.284 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.223 local terms energy: -112.156468 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -307.467507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.467507 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -96.449 Base-Backbone interact. energy: 0.010 local terms energy: -111.397721 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -26.981 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -219.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327881 (E_RNA) where: Base-Base interactions energy: -125.105 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.588 local terms energy: -93.634732 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -131.450046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.450046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.450046 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -44.037 Base-Backbone interact. energy: -0.179 local terms energy: -87.233920 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.699 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -478.185731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.185731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.185731 (E_RNA) where: Base-Base interactions energy: -334.672 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.144 local terms energy: -143.657785 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -443.375605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.375605 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.019 local terms energy: -141.361511 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.449 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -449.665245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.665245 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.008 local terms energy: -152.661649 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -46.240 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -416.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111374 (E_RNA) where: Base-Base interactions energy: -288.461 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.415 local terms energy: -127.235892 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -432.020727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.020727 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.824 local terms energy: -134.074682 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.968 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -374.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330289 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.546 local terms energy: -128.034806 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -275.406768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.406768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.406768 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.522 local terms energy: -97.529137 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -9.600 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -282.817367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817367 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -84.319 Base-Backbone interact. energy: -1.172 local terms energy: -104.491505 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -18.448 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -239.253791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.253791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.253791 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.441 local terms energy: -100.353300 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -129.256911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.256911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.256911 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -40.238 Base-Backbone interact. energy: 0.402 local terms energy: -78.087418 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: 1.602 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -484.648158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.648158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.648158 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.244 local terms energy: -139.286911 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -40.317 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -447.417359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.417359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417359 (E_RNA) where: Base-Base interactions energy: -305.745 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.071 local terms energy: -141.601132 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -435.870899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.870899 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.127 local terms energy: -147.027800 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -37.122 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -438.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.795359 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.328 local terms energy: -140.880867 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -38.329 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -407.186746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.186746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.186746 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.119 local terms energy: -131.508965 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.212 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -369.410066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.410066 (E_RNA) where: Base-Base interactions energy: -248.376 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.096 local terms energy: -120.938362 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -35.160 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -285.941338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.941338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.941338 (E_RNA) where: Base-Base interactions energy: -177.830 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.218 local terms energy: -107.893722 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -311.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217964 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.515 local terms energy: -111.697685 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -17.537 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -206.709748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.709748 (E_RNA) where: Base-Base interactions energy: -123.868 where: short stacking energy: -61.680 Base-Backbone interact. energy: 0.428 local terms energy: -83.269821 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -128.296299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.296299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.296299 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -44.386 Base-Backbone interact. energy: 3.404 local terms energy: -84.208775 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -8.610 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -480.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493452 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.678 local terms energy: -148.079019 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -454.665300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.665300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.665300 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.416 local terms energy: -152.491202 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -451.858576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.858576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.858576 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -136.008 Base-Backbone interact. energy: -1.185 local terms energy: -139.176582 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.578 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -420.979982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.979982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.979982 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -122.649 Base-Backbone interact. energy: 0.165 local terms energy: -137.404715 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -36.228 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -401.750513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.750513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750513 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.786 local terms energy: -124.688326 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -27.538 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -363.685111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.685111 (E_RNA) where: Base-Base interactions energy: -247.145 where: short stacking energy: -111.053 Base-Backbone interact. energy: 1.736 local terms energy: -118.275587 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -27.967 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -341.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682362 (E_RNA) where: Base-Base interactions energy: -205.022 where: short stacking energy: -109.487 Base-Backbone interact. energy: -2.376 local terms energy: -134.284598 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -31.139 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: 312 Temperature: 1.250000 Total energy: -276.050994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.050994 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.100 local terms energy: -101.991456 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -217.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.955403 (E_RNA) where: Base-Base interactions energy: -130.192 where: short stacking energy: -72.794 Base-Backbone interact. energy: 0.789 local terms energy: -88.552418 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -123.878964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.878964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.878964 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -42.527 Base-Backbone interact. energy: -0.381 local terms energy: -78.693644 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -0.241 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -483.006727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.006727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.006727 (E_RNA) where: Base-Base interactions energy: -343.634 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.576 local terms energy: -138.797114 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.202 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -462.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013180 (E_RNA) where: Base-Base interactions energy: -318.641 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.195 local terms energy: -143.177487 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.735 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -448.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064129 (E_RNA) where: Base-Base interactions energy: -305.235 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.390 local terms energy: -143.219429 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -426.600265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.600265 (E_RNA) where: Base-Base interactions energy: -283.088 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.592 local terms energy: -142.920761 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -413.368972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.368972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.368972 (E_RNA) where: Base-Base interactions energy: -278.862 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.718 local terms energy: -133.788491 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -32.911 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -368.333931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.333931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.333931 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.291 local terms energy: -117.053178 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -340.794895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.794895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.794895 (E_RNA) where: Base-Base interactions energy: -224.162 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.447 local terms energy: -116.186194 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -248.278113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.278113 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -82.901 Base-Backbone interact. energy: -1.744 local terms energy: -99.917690 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -239.250064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250064 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -52.950 Base-Backbone interact. energy: -1.010 local terms energy: -109.798801 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -132.254171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.254171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.254171 (E_RNA) where: Base-Base interactions energy: -40.941 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.289 local terms energy: -91.024235 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -10.018 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -469.625543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.625543 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.590 local terms energy: -149.372475 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.680 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -466.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487683 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -132.350 Base-Backbone interact. energy: 0.744 local terms energy: -133.345464 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -37.505 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -446.098496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.098496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.098496 (E_RNA) where: Base-Base interactions energy: -300.717 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.094 local terms energy: -145.287771 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -444.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313974 (E_RNA) where: Base-Base interactions energy: -300.494 where: short stacking energy: -144.343 Base-Backbone interact. energy: 0.070 local terms energy: -143.890255 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -418.884328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.884328 (E_RNA) where: Base-Base interactions energy: -278.280 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.051 local terms energy: -140.554066 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -384.564865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564865 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.118 local terms energy: -126.828393 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -312.164023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.164023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.164023 (E_RNA) where: Base-Base interactions energy: -205.099 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.974 local terms energy: -106.091531 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -228.113228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.113228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.113228 (E_RNA) where: Base-Base interactions energy: -127.255 where: short stacking energy: -80.322 Base-Backbone interact. energy: 0.117 local terms energy: -100.974838 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.196 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -137.228404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.228404 (E_RNA) where: Base-Base interactions energy: -54.822 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.844 local terms energy: -81.562828 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -259.976630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.976630 (E_RNA) where: Base-Base interactions energy: -156.891 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.228 local terms energy: -102.857323 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -462.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.263837 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.119 local terms energy: -147.366041 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -476.114984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.114984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.114984 (E_RNA) where: Base-Base interactions energy: -328.514 where: short stacking energy: -134.081 Base-Backbone interact. energy: -0.704 local terms energy: -146.896654 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -443.078172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.078172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.078172 (E_RNA) where: Base-Base interactions energy: -294.726 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.462 local terms energy: -147.889691 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -45.695 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -426.797678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.797678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.797678 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.005 local terms energy: -134.339475 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -425.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.080180 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.062 local terms energy: -135.716679 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -44.540 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -353.725443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.725443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.725443 (E_RNA) where: Base-Base interactions energy: -238.863 where: short stacking energy: -98.789 Base-Backbone interact. energy: 0.480 local terms energy: -115.341794 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -312.962704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.962704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.962704 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.263 local terms energy: -109.509963 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -15.365 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -232.995450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.995450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.995450 (E_RNA) where: Base-Base interactions energy: -130.973 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.187 local terms energy: -101.835669 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.995 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -140.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.035329 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.029 local terms energy: -96.384017 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -201.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.984162 (E_RNA) where: Base-Base interactions energy: -122.855 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.889 local terms energy: -78.239624 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 2.721 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -473.909695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.909695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.909695 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.519 local terms energy: -140.182220 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.654 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -468.797013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797013 (E_RNA) where: Base-Base interactions energy: -318.173 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.263 local terms energy: -150.361109 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -40.427 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -458.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535935 (E_RNA) where: Base-Base interactions energy: -299.842 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.015 local terms energy: -158.679049 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.024 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -425.904604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.904604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.904604 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -130.986 Base-Backbone interact. energy: 0.201 local terms energy: -128.318148 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -414.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.074648 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.598 local terms energy: -115.940065 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -380.191704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.191704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.191704 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.023 local terms energy: -117.583991 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -27.529 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -308.151883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.151883 (E_RNA) where: Base-Base interactions energy: -200.927 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.366 local terms energy: -106.858736 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -257.202221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.202221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.202221 (E_RNA) where: Base-Base interactions energy: -151.940 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.117 local terms energy: -105.145113 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -206.712444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.712444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.712444 (E_RNA) where: Base-Base interactions energy: -114.141 where: short stacking energy: -65.815 Base-Backbone interact. energy: -1.042 local terms energy: -91.529565 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -12.019 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -133.071955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.071955 (E_RNA) where: Base-Base interactions energy: -51.408 where: short stacking energy: -51.408 Base-Backbone interact. energy: -1.045 local terms energy: -80.619191 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -7.142 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -481.131177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.131177 (E_RNA) where: Base-Base interactions energy: -341.502 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.525 local terms energy: -139.104727 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.204 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -464.681889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681889 (E_RNA) where: Base-Base interactions energy: -323.125 where: short stacking energy: -138.870 Base-Backbone interact. energy: -1.568 local terms energy: -139.988902 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -436.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.900079 (E_RNA) where: Base-Base interactions energy: -310.060 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.119 local terms energy: -126.721571 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -426.484793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.484793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.484793 (E_RNA) where: Base-Base interactions energy: -290.585 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.060 local terms energy: -135.840127 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -408.890502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.890502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.890502 (E_RNA) where: Base-Base interactions energy: -286.778 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.076 local terms energy: -122.035783 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -354.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.967010 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.122 local terms energy: -116.086720 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -308.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.862613 (E_RNA) where: Base-Base interactions energy: -193.007 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.474 local terms energy: -115.381327 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -24.589 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -216.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.137929 (E_RNA) where: Base-Base interactions energy: -120.651 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.118 local terms energy: -95.368899 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -236.582857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.582857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.582857 (E_RNA) where: Base-Base interactions energy: -133.592 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.534 local terms energy: -102.457448 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -128.602018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.602018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.602018 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.489 local terms energy: -80.168449 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -10.462 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -483.553042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553042 (E_RNA) where: Base-Base interactions energy: -339.855 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.088 local terms energy: -143.610147 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -37.843 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -467.205040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.205040 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.496 local terms energy: -147.948344 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.049 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -441.660885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.660885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660885 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.016 local terms energy: -147.093960 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -422.679676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.679676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.679676 (E_RNA) where: Base-Base interactions energy: -290.071 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.120 local terms energy: -132.489025 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.243 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -411.078880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.078880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.078880 (E_RNA) where: Base-Base interactions energy: -280.588 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.014 local terms energy: -130.477125 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -371.477009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.477009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.477009 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -100.075 Base-Backbone interact. energy: 0.000 local terms energy: -124.542309 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -32.766 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -252.227102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.227102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.227102 (E_RNA) where: Base-Base interactions energy: -153.345 where: short stacking energy: -72.436 Base-Backbone interact. energy: 2.613 local terms energy: -101.495219 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -318.889187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.889187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.889187 (E_RNA) where: Base-Base interactions energy: -211.587 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.476 local terms energy: -106.826225 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -18.096 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: 318 Temperature: 1.300000 Total energy: -219.998427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.998427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.998427 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.807 local terms energy: -85.941099 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -130.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.897523 (E_RNA) where: Base-Base interactions energy: -51.422 where: short stacking energy: -50.772 Base-Backbone interact. energy: -0.322 local terms energy: -79.152905 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -490.515651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.515651 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -131.858 Base-Backbone interact. energy: 0.823 local terms energy: -148.201142 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.473 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -469.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.034881 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.030 local terms energy: -152.626555 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -452.377103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.377103 (E_RNA) where: Base-Base interactions energy: -309.526 where: short stacking energy: -129.643 Base-Backbone interact. energy: 0.627 local terms energy: -143.477566 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -420.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.757589 (E_RNA) where: Base-Base interactions energy: -285.302 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.020 local terms energy: -135.435554 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -41.476 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -415.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.632456 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.121 local terms energy: -143.751145 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -383.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.303466 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.071 local terms energy: -118.687925 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -322.468058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468058 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.244 local terms energy: -118.915845 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -24.909 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -326.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.465986 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.103 local terms energy: -113.816734 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -201.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.780641 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -58.171 Base-Backbone interact. energy: -0.837 local terms energy: -98.243060 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -141.761846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.761846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.761846 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.058 local terms energy: -94.144756 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -483.998035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.998035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998035 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -134.039 Base-Backbone interact. energy: 0.945 local terms energy: -152.684952 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -450.568117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.568117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568117 (E_RNA) where: Base-Base interactions energy: -302.137 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.005 local terms energy: -148.426120 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -444.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295171 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.175 local terms energy: -145.611351 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -429.184419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.184419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.184419 (E_RNA) where: Base-Base interactions energy: -293.946 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.249 local terms energy: -134.989784 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.024 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -394.790387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.790387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.790387 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.066 local terms energy: -125.881095 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -415.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.630632 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.239 local terms energy: -124.722072 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -326.424677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.424677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424677 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.426 local terms energy: -106.176589 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.094 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -300.245395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245395 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.816 local terms energy: -94.268349 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -213.972079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.972079 (E_RNA) where: Base-Base interactions energy: -121.621 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.544 local terms energy: -91.807710 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -141.767235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.767235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.767235 (E_RNA) where: Base-Base interactions energy: -56.601 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.358 local terms energy: -84.807704 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -487.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.724131 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.748 local terms energy: -144.114976 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.841 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -463.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.999732 (E_RNA) where: Base-Base interactions energy: -310.145 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.496 local terms energy: -153.359031 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -45.630 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -440.946037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.946037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.946037 (E_RNA) where: Base-Base interactions energy: -292.169 where: short stacking energy: -134.084 Base-Backbone interact. energy: -0.490 local terms energy: -148.286750 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -442.314275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.314275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.314275 (E_RNA) where: Base-Base interactions energy: -300.811 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.040 local terms energy: -141.543700 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -398.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.540005 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -122.493 Base-Backbone interact. energy: -1.192 local terms energy: -133.156173 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.917 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -319.259474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259474 (E_RNA) where: Base-Base interactions energy: -204.543 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.249 local terms energy: -114.467447 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -21.258 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -392.172850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.172850 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.302 local terms energy: -126.191155 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -295.584550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.584550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.584550 (E_RNA) where: Base-Base interactions energy: -183.406 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.451 local terms energy: -111.727026 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -22.336 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -179.900782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.900782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.900782 (E_RNA) where: Base-Base interactions energy: -91.576 where: short stacking energy: -55.533 Base-Backbone interact. energy: 0.301 local terms energy: -88.625154 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -143.843740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.843740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.843740 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -55.174 Base-Backbone interact. energy: 3.650 local terms energy: -86.740445 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -484.752632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.752632 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.811 local terms energy: -140.992271 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -454.102791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.102791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.102791 (E_RNA) where: Base-Base interactions energy: -314.760 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.015 local terms energy: -139.327115 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -446.900987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.900987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.900987 (E_RNA) where: Base-Base interactions energy: -304.411 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.008 local terms energy: -142.482257 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.200 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -453.509019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.509019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.509019 (E_RNA) where: Base-Base interactions energy: -305.878 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.858 local terms energy: -146.773161 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.291 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -384.352346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.352346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.352346 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.216 local terms energy: -119.910429 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -22.834 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: 322 Temperature: 1.150000 Total energy: -304.596768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596768 (E_RNA) where: Base-Base interactions energy: -191.152 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.438 local terms energy: -113.005880 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -21.791 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -394.938478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938478 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.239 local terms energy: -137.346549 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -34.627 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -301.120533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.120533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.120533 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -100.158 Base-Backbone interact. energy: -1.191 local terms energy: -99.631529 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -130.072106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.072106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.072106 (E_RNA) where: Base-Base interactions energy: -44.957 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.504 local terms energy: -84.610881 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -0.014 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -125.370729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.370729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.370729 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -43.559 Base-Backbone interact. energy: -0.460 local terms energy: -76.730102 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -496.219099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219099 (E_RNA) where: Base-Base interactions energy: -346.457 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.600 local terms energy: -149.162368 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -460.759051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759051 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.001 local terms energy: -153.027425 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -450.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654079 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.015 local terms energy: -131.153157 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.491 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -459.846876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846876 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.818 local terms energy: -141.846065 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -38.718 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -382.290514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.290514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.290514 (E_RNA) where: Base-Base interactions energy: -259.623 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.091 local terms energy: -122.576282 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -32.987 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: 323 Temperature: 1.150000 Total energy: -389.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.346630 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.587 local terms energy: -136.393740 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -328.431754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.431754 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -111.454 Base-Backbone interact. energy: 0.051 local terms energy: -109.421693 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -315.157349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.157349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.157349 (E_RNA) where: Base-Base interactions energy: -213.332 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.256 local terms energy: -101.568934 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -158.623582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.623582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.623582 (E_RNA) where: Base-Base interactions energy: -55.610 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.261 local terms energy: -102.752221 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -11.684 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -131.611323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.611323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.611323 (E_RNA) where: Base-Base interactions energy: -35.551 where: short stacking energy: -35.551 Base-Backbone interact. energy: -1.172 local terms energy: -94.887623 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -480.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.695069 (E_RNA) where: Base-Base interactions energy: -334.126 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.831 local terms energy: -145.738519 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -456.755963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.755963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.755963 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.118 local terms energy: -152.934672 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -450.813963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.813963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.813963 (E_RNA) where: Base-Base interactions energy: -297.734 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.222 local terms energy: -152.857621 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -440.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.158772 (E_RNA) where: Base-Base interactions energy: -297.251 where: short stacking energy: -129.000 Base-Backbone interact. energy: 0.071 local terms energy: -142.978696 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -38.412 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -426.019771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.019771 (E_RNA) where: Base-Base interactions energy: -286.653 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.080 local terms energy: -139.286827 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -366.718643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.718643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718643 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -100.975 Base-Backbone interact. energy: -0.291 local terms energy: -112.319060 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -340.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699327 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -114.149 Base-Backbone interact. energy: 1.086 local terms energy: -117.525551 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -317.212951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.212951 (E_RNA) where: Base-Base interactions energy: -215.259 where: short stacking energy: -91.268 Base-Backbone interact. energy: -1.723 local terms energy: -100.230689 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -145.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.099054 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -34.556 Base-Backbone interact. energy: -0.339 local terms energy: -89.705882 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -125.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.286992 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.106 local terms energy: -86.802648 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -471.304351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.304351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304351 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.540 local terms energy: -137.647322 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -456.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.481861 (E_RNA) where: Base-Base interactions energy: -302.577 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.151 local terms energy: -153.753573 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -443.142266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.142266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.142266 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.355 local terms energy: -149.211886 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -432.726206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.726206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.726206 (E_RNA) where: Base-Base interactions energy: -293.029 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.010 local terms energy: -139.687158 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.412 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -408.932003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.932003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.932003 (E_RNA) where: Base-Base interactions energy: -279.154 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.217 local terms energy: -129.561683 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -380.823461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.823461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.823461 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.135 local terms energy: -122.213877 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -320.068403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068403 (E_RNA) where: Base-Base interactions energy: -202.420 where: short stacking energy: -97.887 Base-Backbone interact. energy: -1.007 local terms energy: -116.642130 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -26.508 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -325.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485615 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.359 local terms energy: -113.147916 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.457 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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -162.641614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.641614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.641614 (E_RNA) where: Base-Base interactions energy: -72.567 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.199 local terms energy: -89.875908 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -7.936 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -129.819598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.819598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.819598 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -52.648 Base-Backbone interact. energy: 0.549 local terms energy: -70.535449 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -5.241 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -476.012172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012172 (E_RNA) where: Base-Base interactions energy: -332.942 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.336 local terms energy: -142.734656 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -35.642 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -453.475913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.475913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.475913 (E_RNA) where: Base-Base interactions energy: -307.846 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.019 local terms energy: -145.610706 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -433.405869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.405869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.405869 (E_RNA) where: Base-Base interactions energy: -288.298 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.047 local terms energy: -145.061703 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -37.637 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -430.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.041973 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.096 local terms energy: -134.843279 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -393.500713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500713 (E_RNA) where: Base-Base interactions energy: -262.434 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.891 local terms energy: -130.175641 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -405.457141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.457141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.457141 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.633 local terms energy: -132.482937 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -16.253 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -354.076410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.076410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.076410 (E_RNA) where: Base-Base interactions energy: -235.932 where: short stacking energy: -99.142 Base-Backbone interact. energy: 0.132 local terms energy: -118.276410 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -24.751 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -296.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.123395 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.275 local terms energy: -106.539083 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -136.515797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.515797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.515797 (E_RNA) where: Base-Base interactions energy: -61.184 where: short stacking energy: -53.357 Base-Backbone interact. energy: -0.523 local terms energy: -74.808683 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -132.483402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.483402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483402 (E_RNA) where: Base-Base interactions energy: -48.587 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.633 local terms energy: -83.264093 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -472.015230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015230 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.569 local terms energy: -144.224240 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.884 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: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -458.672279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.672279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.672279 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.045 local terms energy: -149.313361 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.341 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -451.346951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.346951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346951 (E_RNA) where: Base-Base interactions energy: -302.787 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.409 local terms energy: -148.151412 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -441.175498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.175498 (E_RNA) where: Base-Base interactions energy: -293.370 where: short stacking energy: -135.596 Base-Backbone interact. energy: -1.256 local terms energy: -146.549283 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -388.396052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.396052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.396052 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.383 local terms energy: -130.923854 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -401.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.969004 (E_RNA) where: Base-Base interactions energy: -292.450 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.156 local terms energy: -109.363468 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -333.914284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914284 (E_RNA) where: Base-Base interactions energy: -217.536 where: short stacking energy: -97.748 Base-Backbone interact. energy: 0.371 local terms energy: -116.749258 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -293.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.573119 (E_RNA) where: Base-Base interactions energy: -187.675 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.277 local terms energy: -105.620955 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -21.842 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -145.669044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.669044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.669044 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.436 local terms energy: -90.482390 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -143.300390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.300390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.300390 (E_RNA) where: Base-Base interactions energy: -56.366 where: short stacking energy: -47.845 Base-Backbone interact. energy: -1.169 local terms energy: -85.766043 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -476.715530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.715530 (E_RNA) where: Base-Base interactions energy: -332.671 where: short stacking energy: -132.764 Base-Backbone interact. energy: 1.107 local terms energy: -145.151638 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.590 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -451.715896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.715896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.715896 (E_RNA) where: Base-Base interactions energy: -297.627 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.003 local terms energy: -154.086288 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -445.004974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.004974 (E_RNA) where: Base-Base interactions energy: -301.966 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.043 local terms energy: -142.995868 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -432.429688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.429688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429688 (E_RNA) where: Base-Base interactions energy: -297.627 where: short stacking energy: -131.211 Base-Backbone interact. energy: 0.705 local terms energy: -135.508111 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -39.471 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -402.093138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.093138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.093138 (E_RNA) where: Base-Base interactions energy: -273.448 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.159 local terms energy: -128.486379 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.549 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -410.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.271876 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.324 local terms energy: -121.341421 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -331.182333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182333 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.349 local terms energy: -110.605167 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -13.609 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -271.772915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772915 (E_RNA) where: Base-Base interactions energy: -173.770 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.257 local terms energy: -97.745676 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -131.925950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925950 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.093 local terms energy: -73.280630 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -3.972 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -163.954090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.954090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.954090 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -47.896 Base-Backbone interact. energy: 0.221 local terms energy: -85.459274 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: 0.999 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -482.224414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.224414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.224414 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.357 local terms energy: -150.236672 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -447.179653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.179653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179653 (E_RNA) where: Base-Base interactions energy: -302.863 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.909 local terms energy: -143.407418 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -454.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080964 (E_RNA) where: Base-Base interactions energy: -304.995 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.006 local terms energy: -149.080279 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.064 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -421.758823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.758823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.758823 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.224 local terms energy: -130.848972 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -371.686439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.686439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.686439 (E_RNA) where: Base-Base interactions energy: -248.578 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.431 local terms energy: -122.677852 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -395.267130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.267130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.267130 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -109.145 Base-Backbone interact. energy: 0.545 local terms energy: -129.498052 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -367.083156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.083156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.083156 (E_RNA) where: Base-Base interactions energy: -245.855 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.334 local terms energy: -120.894419 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -272.702788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.702788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702788 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.395 local terms energy: -99.941106 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.734 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -133.702903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.702903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.702903 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.274 local terms energy: -73.788633 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -146.738741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.738741 (E_RNA) where: Base-Base interactions energy: -56.299 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.291 local terms energy: -90.149039 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -9.498 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -474.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598348 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.374 local terms energy: -151.653237 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -456.395685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.395685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.395685 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.114 local terms energy: -151.257410 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -446.802547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.802547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.802547 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.052 local terms energy: -141.597537 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.768 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -444.354590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.354590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354590 (E_RNA) where: Base-Base interactions energy: -305.716 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.881 local terms energy: -137.757216 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -41.279 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -410.690373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.690373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.690373 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.874 local terms energy: -127.913022 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -377.235492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.235492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235492 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -125.107 Base-Backbone interact. energy: 0.083 local terms energy: -122.340262 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -27.204 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -363.071024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.071024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.071024 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.347 local terms energy: -107.103704 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -23.901 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: 330 Temperature: 1.250000 Total energy: -240.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.210172 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -77.350 Base-Backbone interact. energy: 1.793 local terms energy: -107.572621 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -14.540 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -155.717404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.717404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.717404 (E_RNA) where: Base-Base interactions energy: -47.969 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.261 local terms energy: -107.487304 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -148.452259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.452259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452259 (E_RNA) where: Base-Base interactions energy: -71.484 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.740 local terms energy: -76.228835 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -469.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.469486 (E_RNA) where: Base-Base interactions energy: -323.337 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.449 local terms energy: -145.683460 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -424.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.894197 (E_RNA) where: Base-Base interactions energy: -280.671 where: short stacking energy: -125.021 Base-Backbone interact. energy: -0.171 local terms energy: -144.051874 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.183 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -455.344893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344893 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.008 local terms energy: -155.400482 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.998 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -432.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.623855 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.038 local terms energy: -132.650374 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -424.261311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.261311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.261311 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.150 local terms energy: -128.967942 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -38.281 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -378.619168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619168 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.427 local terms energy: -127.873589 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -30.173 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -354.477990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.477990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.477990 (E_RNA) where: Base-Base interactions energy: -242.219 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.227 local terms energy: -112.032206 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -19.232 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: 331 Temperature: 1.250000 Total energy: -225.075557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.075557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075557 (E_RNA) where: Base-Base interactions energy: -131.855 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.382 local terms energy: -92.838686 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -7.693 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -141.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.324652 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -40.409 Base-Backbone interact. energy: -1.716 local terms energy: -98.194269 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -142.629672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.629672 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -38.965 Base-Backbone interact. energy: 0.843 local terms energy: -74.266044 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -472.488392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.488392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488392 (E_RNA) where: Base-Base interactions energy: -337.417 where: short stacking energy: -135.684 Base-Backbone interact. energy: -1.517 local terms energy: -133.554451 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -451.540437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.540437 (E_RNA) where: Base-Base interactions energy: -303.062 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.017 local terms energy: -148.461456 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -446.711764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711764 (E_RNA) where: Base-Base interactions energy: -309.429 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.112 local terms energy: -137.171487 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -38.509 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: 332 Temperature: 1.050000 Total energy: -440.676954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.676954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.676954 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.009 local terms energy: -146.529855 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.007 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -436.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138508 (E_RNA) where: Base-Base interactions energy: -295.399 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.273 local terms energy: -140.465944 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.806 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -392.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.102069 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -117.490 Base-Backbone interact. energy: -2.029 local terms energy: -136.390730 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -350.549126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549126 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -101.259 Base-Backbone interact. energy: 0.518 local terms energy: -106.250532 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -214.764315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.764315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764315 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -78.943 Base-Backbone interact. energy: 1.625 local terms energy: -93.814055 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -145.521519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.521519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.521519 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -37.560 Base-Backbone interact. energy: -0.222 local terms energy: -89.746407 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -150.684012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.684012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.684012 (E_RNA) where: Base-Base interactions energy: -55.662 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.603 local terms energy: -94.419462 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.627 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -480.255277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.255277 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.376 local terms energy: -150.002526 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.272 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -457.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.659162 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.040 local terms energy: -138.851315 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -443.978800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.978800 (E_RNA) where: Base-Base interactions energy: -291.704 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.007 local terms energy: -152.268243 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -416.745639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.745639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.745639 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -119.865 Base-Backbone interact. energy: 0.993 local terms energy: -134.175855 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -422.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.923530 (E_RNA) where: Base-Base interactions energy: -290.975 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.261 local terms energy: -131.688066 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -381.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911918 (E_RNA) where: Base-Base interactions energy: -254.453 where: short stacking energy: -108.779 Base-Backbone interact. energy: 0.025 local terms energy: -127.484329 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -26.303 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -372.754647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754647 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.479 local terms energy: -111.188958 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -149.451559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.451559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.451559 (E_RNA) where: Base-Base interactions energy: -59.948 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.260 local terms energy: -89.242600 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -223.595809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.595809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.595809 (E_RNA) where: Base-Base interactions energy: -127.289 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.418 local terms energy: -95.888881 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -9.224 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -123.864382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.864382 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -41.861 Base-Backbone interact. energy: 0.273 local terms energy: -81.042012 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -477.280521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280521 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.173 local terms energy: -151.076543 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -441.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599260 (E_RNA) where: Base-Base interactions energy: -292.402 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.171 local terms energy: -149.025744 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -447.440352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.440352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440352 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.001 local terms energy: -144.810509 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.378 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -413.311220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.311220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.311220 (E_RNA) where: Base-Base interactions energy: -280.130 where: short stacking energy: -125.805 Base-Backbone interact. energy: -1.066 local terms energy: -132.114891 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -404.621579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.621579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.621579 (E_RNA) where: Base-Base interactions energy: -271.095 where: short stacking energy: -120.350 Base-Backbone interact. energy: 0.183 local terms energy: -133.709649 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -366.650763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.650763 (E_RNA) where: Base-Base interactions energy: -241.367 where: short stacking energy: -103.708 Base-Backbone interact. energy: 0.527 local terms energy: -125.810252 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -329.313873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.313873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.313873 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -94.331 Base-Backbone interact. energy: -1.567 local terms energy: -103.257389 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -142.216265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.216265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.216265 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -55.124 Base-Backbone interact. energy: -0.273 local terms energy: -81.323109 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -217.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401818 (E_RNA) where: Base-Base interactions energy: -111.983 where: short stacking energy: -50.026 Base-Backbone interact. energy: 0.878 local terms energy: -106.297264 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -125.276755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.276755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.276755 (E_RNA) where: Base-Base interactions energy: -50.037 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.410 local terms energy: -74.830462 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -464.804414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.804414 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.561 local terms energy: -135.180535 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -457.178886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.178886 (E_RNA) where: Base-Base interactions energy: -300.839 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.187 local terms energy: -156.153209 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -41.575 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -437.274533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.274533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.274533 (E_RNA) where: Base-Base interactions energy: -295.107 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.233 local terms energy: -141.934693 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -407.794469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.794469 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.318 local terms energy: -143.674511 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -417.769037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.769037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.769037 (E_RNA) where: Base-Base interactions energy: -283.033 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.025 local terms energy: -134.711056 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -21.855 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -371.070707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.070707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.070707 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.158 local terms energy: -118.894746 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -301.876821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.876821 (E_RNA) where: Base-Base interactions energy: -197.737 where: short stacking energy: -87.239 Base-Backbone interact. energy: 0.949 local terms energy: -105.088197 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -21.290 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -226.126616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.126616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.126616 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -61.161 Base-Backbone interact. energy: 0.878 local terms energy: -107.362444 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -151.144505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.144505 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -61.493 Base-Backbone interact. energy: 0.696 local terms energy: -88.367638 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -9.228 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: 335 Temperature: 1.350000 Total energy: -119.909699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.909699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.909699 (E_RNA) where: Base-Base interactions energy: -37.631 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.386 local terms energy: -81.893173 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: 2.399 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -468.033285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033285 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.117 local terms energy: -144.289008 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.573 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -448.121189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.121189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.121189 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.014 local terms energy: -139.872470 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -44.853 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -437.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.085777 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.088 local terms energy: -136.935436 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.880 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -420.721464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721464 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.410 local terms energy: -141.421289 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -435.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.055478 (E_RNA) where: Base-Base interactions energy: -285.123 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.016 local terms energy: -149.916882 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -42.768 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -367.687493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.687493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.687493 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.518 local terms energy: -116.780839 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -305.832008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.832008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.832008 (E_RNA) where: Base-Base interactions energy: -192.589 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.420 local terms energy: -112.823137 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -245.369566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369566 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -81.043 Base-Backbone interact. energy: -0.105 local terms energy: -99.546757 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -15.607 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -132.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.172394 (E_RNA) where: Base-Base interactions energy: -43.970 where: short stacking energy: -42.948 Base-Backbone interact. energy: 0.555 local terms energy: -88.757027 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -135.796223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.796223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.796223 (E_RNA) where: Base-Base interactions energy: -49.399 where: short stacking energy: -45.267 Base-Backbone interact. energy: 0.973 local terms energy: -87.371087 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -1.974 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -466.355916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355916 (E_RNA) where: Base-Base interactions energy: -322.250 where: short stacking energy: -125.770 Base-Backbone interact. energy: 0.506 local terms energy: -144.611377 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.447 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -441.508372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.508372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.508372 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.041 local terms energy: -147.299139 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.706 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -435.349744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.349744 (E_RNA) where: Base-Base interactions energy: -295.028 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.101 local terms energy: -140.219912 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -43.059 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -423.647573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647573 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -124.840 Base-Backbone interact. energy: 1.097 local terms energy: -137.396809 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -410.094651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.094651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.094651 (E_RNA) where: Base-Base interactions energy: -270.541 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.165 local terms energy: -139.389033 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -378.061260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.061260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.061260 (E_RNA) where: Base-Base interactions energy: -254.352 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.902 local terms energy: -122.807200 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -304.964738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.964738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964738 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.244 local terms energy: -105.749138 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -269.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.718164 (E_RNA) where: Base-Base interactions energy: -157.876 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.089 local terms energy: -111.753195 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -141.462713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.462713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.462713 (E_RNA) where: Base-Base interactions energy: -63.631 where: short stacking energy: -37.874 Base-Backbone interact. energy: -0.529 local terms energy: -77.302389 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -136.465493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.465493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.465493 (E_RNA) where: Base-Base interactions energy: -53.736 where: short stacking energy: -48.245 Base-Backbone interact. energy: -0.530 local terms energy: -82.199403 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.028 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -481.406501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406501 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.327 local terms energy: -144.610136 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -451.061402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.061402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.061402 (E_RNA) where: Base-Base interactions energy: -301.763 where: short stacking energy: -140.345 Base-Backbone interact. energy: 1.186 local terms energy: -150.483526 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -423.616035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.616035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.616035 (E_RNA) where: Base-Base interactions energy: -281.772 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.613 local terms energy: -141.231035 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -34.171 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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -438.779091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.779091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.779091 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.322 local terms energy: -136.578040 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -424.228239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228239 (E_RNA) where: Base-Base interactions energy: -282.364 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.878 local terms energy: -140.985856 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -362.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.016441 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.108 local terms energy: -119.541304 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -306.687281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687281 (E_RNA) where: Base-Base interactions energy: -203.523 where: short stacking energy: -99.278 Base-Backbone interact. energy: 0.667 local terms energy: -103.831425 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -240.223558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.223558 (E_RNA) where: Base-Base interactions energy: -137.535 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.209 local terms energy: -102.479314 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -12.588 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -144.063213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.063213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.063213 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -52.066 Base-Backbone interact. energy: 3.034 local terms energy: -83.451375 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -7.878 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -151.690066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.690066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.690066 (E_RNA) where: Base-Base interactions energy: -60.054 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.242 local terms energy: -91.394161 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -471.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136562 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.259 local terms energy: -146.958169 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -36.946 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -446.885255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885255 (E_RNA) where: Base-Base interactions energy: -300.587 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.707 local terms energy: -145.591753 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -438.988595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.988595 (E_RNA) where: Base-Base interactions energy: -300.728 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.141 local terms energy: -138.120269 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -444.065855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.065855 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.203 local terms energy: -141.112746 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -422.886526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.886526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886526 (E_RNA) where: Base-Base interactions energy: -281.461 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.238 local terms energy: -141.187281 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -390.567372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.567372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.567372 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.130 local terms energy: -128.861287 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -33.099 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: 339 Temperature: 1.200000 Total energy: -312.807534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.807534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.807534 (E_RNA) where: Base-Base interactions energy: -200.624 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.053 local terms energy: -112.130729 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -227.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.869193 (E_RNA) where: Base-Base interactions energy: -133.702 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.102 local terms energy: -94.064888 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -139.505701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.505701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.505701 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -41.206 Base-Backbone interact. energy: -0.372 local terms energy: -91.643120 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: 3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -160.159728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159728 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -57.052 Base-Backbone interact. energy: -0.095 local terms energy: -94.251613 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -453.243378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243378 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -143.781 Base-Backbone interact. energy: 1.157 local terms energy: -146.871161 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -463.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.731594 (E_RNA) where: Base-Base interactions energy: -328.263 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.387 local terms energy: -135.080970 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -438.142236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.142236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142236 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.097 local terms energy: -148.547106 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -431.233061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233061 (E_RNA) where: Base-Base interactions energy: -295.330 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.024 local terms energy: -135.878805 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -406.051155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.051155 (E_RNA) where: Base-Base interactions energy: -274.557 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.076 local terms energy: -131.417768 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.591 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -361.591138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.591138 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -102.170 Base-Backbone interact. energy: -0.006 local terms energy: -111.269198 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -290.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.372159 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -86.788 Base-Backbone interact. energy: 1.137 local terms energy: -103.854563 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -212.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241374 (E_RNA) where: Base-Base interactions energy: -128.253 where: short stacking energy: -70.260 Base-Backbone interact. energy: 0.648 local terms energy: -84.636515 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.346 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -126.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.002110 (E_RNA) where: Base-Base interactions energy: -34.365 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.561 local terms energy: -91.076341 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -135.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.057671 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.403 local terms energy: -97.121168 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -10.328 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -449.501654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.501654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501654 (E_RNA) where: Base-Base interactions energy: -296.630 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.243 local terms energy: -152.628934 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.728 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -456.365968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.365968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.365968 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.237 local terms energy: -140.367626 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -434.803963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.803963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.803963 (E_RNA) where: Base-Base interactions energy: -296.703 where: short stacking energy: -135.830 Base-Backbone interact. energy: 2.213 local terms energy: -140.314536 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -435.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053217 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.022 local terms energy: -139.134646 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -417.918316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.918316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.918316 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -131.442 Base-Backbone interact. energy: -0.015 local terms energy: -121.965383 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -376.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107178 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -104.935 Base-Backbone interact. energy: 0.709 local terms energy: -132.813461 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -23.138 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -287.388817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.388817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.388817 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.235 local terms energy: -109.691964 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -237.037045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.037045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.037045 (E_RNA) where: Base-Base interactions energy: -140.199 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.314 local terms energy: -96.523447 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -139.746300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.746300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.746300 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -38.429 Base-Backbone interact. energy: 2.630 local terms energy: -88.727704 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -3.688 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -129.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.573749 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -48.450 Base-Backbone interact. energy: -0.295 local terms energy: -80.211140 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -458.989822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.989822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989822 (E_RNA) where: Base-Base interactions energy: -304.743 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.002 local terms energy: -154.244676 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -467.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725504 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.297 local terms energy: -148.905740 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -442.194423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.194423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.194423 (E_RNA) where: Base-Base interactions energy: -293.189 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.013 local terms energy: -148.992447 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -430.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.297547 (E_RNA) where: Base-Base interactions energy: -295.762 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.221 local terms energy: -134.314504 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -420.198089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.198089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.198089 (E_RNA) where: Base-Base interactions energy: -299.528 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.121 local terms energy: -120.549079 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -373.536862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.536862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.536862 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -105.483 Base-Backbone interact. energy: 0.360 local terms energy: -123.283333 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -28.559 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -259.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288572 (E_RNA) where: Base-Base interactions energy: -148.921 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.527 local terms energy: -109.840633 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -242.837980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.837980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.837980 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.570 local terms energy: -80.269804 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -144.538868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.538868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.538868 (E_RNA) where: Base-Base interactions energy: -60.809 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.152 local terms energy: -83.578336 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -1.246 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: 342 Temperature: 1.350000 Total energy: -128.152828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.152828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.152828 (E_RNA) where: Base-Base interactions energy: -51.397 where: short stacking energy: -43.683 Base-Backbone interact. energy: 1.463 local terms energy: -78.218024 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -455.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961238 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.084 local terms energy: -150.675582 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -43.241 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -461.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067416 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.012 local terms energy: -157.479075 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -454.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.385261 (E_RNA) where: Base-Base interactions energy: -311.077 where: short stacking energy: -125.100 Base-Backbone interact. energy: -0.299 local terms energy: -143.008746 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -416.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.363437 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.060 local terms energy: -135.087790 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -419.629501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.629501 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.821 local terms energy: -142.644185 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.887 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -386.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.554590 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.368 local terms energy: -128.158491 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -270.154571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.154571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.154571 (E_RNA) where: Base-Base interactions energy: -171.900 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.400 local terms energy: -97.854284 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -272.652767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.652767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.652767 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.753 local terms energy: -98.676322 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -133.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.506692 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -27.545 Base-Backbone interact. energy: 0.761 local terms energy: -79.471664 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: 0.011 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -135.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.815585 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.149 local terms energy: -81.047998 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -466.518384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518384 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.002 local terms energy: -154.549699 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -459.106833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.106833 (E_RNA) where: Base-Base interactions energy: -303.238 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.026 local terms energy: -155.842754 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -445.880412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.880412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880412 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -125.817 Base-Backbone interact. energy: 0.519 local terms energy: -128.844526 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -421.846305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.846305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.846305 (E_RNA) where: Base-Base interactions energy: -286.095 where: short stacking energy: -134.153 Base-Backbone interact. energy: -1.379 local terms energy: -134.371619 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -40.206 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: 344 Temperature: 1.100000 Total energy: -429.899848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899848 (E_RNA) where: Base-Base interactions energy: -280.867 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.015 local terms energy: -149.017539 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.189 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -374.008727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.008727 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -98.176 Base-Backbone interact. energy: -1.027 local terms energy: -125.864002 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -293.125669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.125669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125669 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -99.172 Base-Backbone interact. energy: 0.798 local terms energy: -95.314124 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -9.493 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -275.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.129029 (E_RNA) where: Base-Base interactions energy: -178.132 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.285 local terms energy: -96.712165 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -14.566 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -149.588109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.588109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.588109 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.108 local terms energy: -104.696403 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -120.226381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.226381 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -41.027 Base-Backbone interact. energy: 3.601 local terms energy: -74.185472 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -468.154579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.154579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.154579 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.633 local terms energy: -149.082105 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -445.683068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683068 (E_RNA) where: Base-Base interactions energy: -300.462 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.050 local terms energy: -145.170266 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -446.983027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.983027 (E_RNA) where: Base-Base interactions energy: -305.955 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.347 local terms energy: -140.680690 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -31.886 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -429.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.730164 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.368 local terms energy: -140.483293 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.760 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: 345 Temperature: 1.100000 Total energy: -415.829365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.829365 (E_RNA) where: Base-Base interactions energy: -287.656 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.764 local terms energy: -127.408795 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -37.282 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -376.702720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702720 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.297 local terms energy: -121.142872 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -270.133113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.133113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133113 (E_RNA) where: Base-Base interactions energy: -177.134 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.386 local terms energy: -92.613619 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -243.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.952820 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.262 local terms energy: -102.291385 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -12.404 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -147.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.816136 (E_RNA) where: Base-Base interactions energy: -68.115 where: short stacking energy: -47.466 Base-Backbone interact. energy: -1.111 local terms energy: -78.589819 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -129.672472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.672472 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.590 local terms energy: -80.819045 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -462.685364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685364 (E_RNA) where: Base-Base interactions energy: -317.467 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.063 local terms energy: -145.155556 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -43.163 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -467.689479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.689479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.689479 (E_RNA) where: Base-Base interactions energy: -315.003 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.006 local terms energy: -152.680307 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.125 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -444.604022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.604022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.604022 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.008 local terms energy: -155.070899 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -444.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502977 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.131 local terms energy: -138.903691 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -429.915810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.915810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.915810 (E_RNA) where: Base-Base interactions energy: -293.022 where: short stacking energy: -121.636 Base-Backbone interact. energy: 0.350 local terms energy: -137.243430 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -372.201855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.201855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201855 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.650 local terms energy: -107.531796 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -277.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.319355 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -85.441 Base-Backbone interact. energy: -2.531 local terms energy: -105.347945 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -17.387 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: 346 Temperature: 1.250000 Total energy: -274.746780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746780 (E_RNA) where: Base-Base interactions energy: -174.596 where: short stacking energy: -78.171 Base-Backbone interact. energy: 1.556 local terms energy: -101.706286 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -134.327813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.327813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.327813 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -45.288 Base-Backbone interact. energy: 1.371 local terms energy: -88.768534 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: 5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -163.302512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.302512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.302512 (E_RNA) where: Base-Base interactions energy: -93.067 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.337 local terms energy: -69.898834 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -467.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533992 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.018 local terms energy: -149.232437 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -41.431 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: 347 Temperature: 0.950000 Total energy: -442.215687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.215687 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.016 local terms energy: -141.110749 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -44.427 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -450.614787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.614787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614787 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.001 local terms energy: -149.100814 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -454.471788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.471788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.471788 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.460 local terms energy: -134.318858 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -414.463123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.463123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.463123 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -127.368 Base-Backbone interact. energy: 1.144 local terms energy: -136.024676 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.526 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -375.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.934624 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.312 local terms energy: -111.120764 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -277.425184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425184 (E_RNA) where: Base-Base interactions energy: -188.089 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.736 local terms energy: -88.600537 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -17.303 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -257.741326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741326 (E_RNA) where: Base-Base interactions energy: -160.842 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.277 local terms energy: -96.621758 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -136.335979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.335979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.335979 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -37.082 Base-Backbone interact. energy: 1.657 local terms energy: -91.109757 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: 2.806 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -150.737134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.737134 (E_RNA) where: Base-Base interactions energy: -52.962 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.437 local terms energy: -97.338806 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -5.485 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -464.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887688 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.236 local terms energy: -147.474441 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.902 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: 348 Temperature: 0.950000 Total energy: -449.900240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.900240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.900240 (E_RNA) where: Base-Base interactions energy: -296.491 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.036 local terms energy: -153.373928 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -448.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.496921 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.212 local terms energy: -142.554758 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -437.717688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.717688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.717688 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.945 local terms energy: -124.791454 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -408.794098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794098 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -121.500 Base-Backbone interact. energy: 0.845 local terms energy: -132.747014 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -34.005 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -389.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354127 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -122.777 Base-Backbone interact. energy: 2.019 local terms energy: -119.463310 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.092 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -297.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.953767 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.272 local terms energy: -108.401181 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -291.142645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.142645 (E_RNA) where: Base-Base interactions energy: -187.821 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.679 local terms energy: -102.642295 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -25.072 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -128.861877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.861877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.861877 (E_RNA) where: Base-Base interactions energy: -55.038 where: short stacking energy: -49.785 Base-Backbone interact. energy: 1.922 local terms energy: -75.746263 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -158.771782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.771782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.771782 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -38.428 Base-Backbone interact. energy: -1.562 local terms energy: -76.036330 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: 7.276 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -468.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702312 (E_RNA) where: Base-Base interactions energy: -318.730 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.075 local terms energy: -149.897331 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -455.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.733403 (E_RNA) where: Base-Base interactions energy: -309.363 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.101 local terms energy: -146.268945 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.917 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -443.106252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.106252 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.507 local terms energy: -135.074644 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -32.780 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -440.584898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.584898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584898 (E_RNA) where: Base-Base interactions energy: -308.143 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.972 local terms energy: -131.469988 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -32.401 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -403.391465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.391465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.391465 (E_RNA) where: Base-Base interactions energy: -274.029 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.116 local terms energy: -129.246351 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -400.654943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.654943 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.018 local terms energy: -134.380464 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -306.286450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286450 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.439 local terms energy: -103.524277 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -292.576012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576012 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -83.769 Base-Backbone interact. energy: -0.332 local terms energy: -99.703067 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -14.223 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -138.599484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.599484 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -49.456 Base-Backbone interact. energy: -0.925 local terms energy: -88.039692 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -134.360890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.360890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.360890 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -32.310 Base-Backbone interact. energy: 1.282 local terms energy: -75.926137 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: 6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -461.346262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346262 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.129 local terms energy: -143.405364 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.185 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -448.838981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.838981 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.396 local terms energy: -146.778488 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -454.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490105 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.311 local terms energy: -135.333920 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -451.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.294215 (E_RNA) where: Base-Base interactions energy: -298.664 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.078 local terms energy: -152.551375 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -418.215107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.215107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.215107 (E_RNA) where: Base-Base interactions energy: -290.815 where: short stacking energy: -126.804 Base-Backbone interact. energy: 1.703 local terms energy: -129.103280 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -367.517545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.517545 (E_RNA) where: Base-Base interactions energy: -239.952 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.441 local terms energy: -127.124902 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -27.579 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -291.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.184384 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.254 local terms energy: -110.688717 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -265.659722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.659722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659722 (E_RNA) where: Base-Base interactions energy: -157.779 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.319 local terms energy: -107.560890 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -156.408905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.408905 (E_RNA) where: Base-Base interactions energy: -60.978 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.234 local terms energy: -95.197096 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -8.502 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -136.213304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.213304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.213304 (E_RNA) where: Base-Base interactions energy: -57.823 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.098 local terms energy: -78.292303 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: 1.018 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -457.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858680 (E_RNA) where: Base-Base interactions energy: -304.084 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.172 local terms energy: -153.602030 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -459.507947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507947 (E_RNA) where: Base-Base interactions energy: -321.022 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.241 local terms energy: -138.245016 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -453.764283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764283 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.158 local terms energy: -142.669614 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -431.712295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712295 (E_RNA) where: Base-Base interactions energy: -289.615 where: short stacking energy: -138.348 Base-Backbone interact. energy: 1.328 local terms energy: -143.425350 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -391.279673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279673 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -118.190 Base-Backbone interact. energy: -1.640 local terms energy: -122.279382 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -394.906851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906851 (E_RNA) where: Base-Base interactions energy: -272.777 where: short stacking energy: -122.506 Base-Backbone interact. energy: -1.060 local terms energy: -121.070142 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -291.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266076 (E_RNA) where: Base-Base interactions energy: -171.664 where: short stacking energy: -92.932 Base-Backbone interact. energy: -0.231 local terms energy: -119.370248 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -239.241863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.241863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241863 (E_RNA) where: Base-Base interactions energy: -138.019 where: short stacking energy: -68.964 Base-Backbone interact. energy: 0.694 local terms energy: -101.916274 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -12.754 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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -138.170882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.170882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.170882 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -38.123 Base-Backbone interact. energy: -0.517 local terms energy: -90.203729 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -133.447047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.447047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447047 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.622 Base-Backbone interact. energy: 1.108 local terms energy: -97.406141 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -472.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086572 (E_RNA) where: Base-Base interactions energy: -329.253 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.610 local terms energy: -142.223714 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -446.435944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.435944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.435944 (E_RNA) where: Base-Base interactions energy: -305.010 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.088 local terms energy: -141.338624 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -435.678046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.678046 (E_RNA) where: Base-Base interactions energy: -297.798 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.010 local terms energy: -137.870860 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -447.949108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949108 (E_RNA) where: Base-Base interactions energy: -290.881 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.119 local terms energy: -156.949328 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.121 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -377.842101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.842101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.842101 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.366 local terms energy: -115.300563 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -405.313302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313302 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -125.039 Base-Backbone interact. energy: 1.754 local terms energy: -126.499463 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -255.964122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.964122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.964122 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -85.311 Base-Backbone interact. energy: -0.678 local terms energy: -102.866036 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -231.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.679146 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.757 local terms energy: -92.149119 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.613 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -141.112984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.112984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.112984 (E_RNA) where: Base-Base interactions energy: -61.698 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.248 local terms energy: -79.166646 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.447 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -131.993454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.993454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.993454 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -45.531 Base-Backbone interact. energy: -1.124 local terms energy: -85.316092 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.462 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: 353 Temperature: 0.900000 Total energy: -483.910872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.910872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910872 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -135.467 Base-Backbone interact. energy: 1.507 local terms energy: -148.718617 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -456.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.165920 (E_RNA) where: Base-Base interactions energy: -305.876 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.177 local terms energy: -150.113054 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -442.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.460383 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.006 local terms energy: -141.749896 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -408.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.025208 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.606 local terms energy: -146.979673 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -15.107 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: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -416.367435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.367435 (E_RNA) where: Base-Base interactions energy: -279.328 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.061 local terms energy: -136.979069 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -38.348 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -419.579603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.579603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.579603 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.133 local terms energy: -131.938265 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -268.124521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.124521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.124521 (E_RNA) where: Base-Base interactions energy: -169.832 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.139 local terms energy: -98.153392 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -16.222 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -225.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.073156 (E_RNA) where: Base-Base interactions energy: -122.531 where: short stacking energy: -56.750 Base-Backbone interact. energy: 0.126 local terms energy: -102.667849 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -145.382868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.382868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.382868 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -45.621 Base-Backbone interact. energy: 1.935 local terms energy: -92.354728 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -7.482 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -123.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.648480 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -35.888 Base-Backbone interact. energy: -1.173 local terms energy: -85.465025 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -476.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.816429 (E_RNA) where: Base-Base interactions energy: -336.593 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.643 local terms energy: -139.580421 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.878 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -455.710253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.710253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.710253 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.176 local terms energy: -147.861991 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -445.446671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.446671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.446671 (E_RNA) where: Base-Base interactions energy: -304.400 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.134 local terms energy: -140.912109 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -409.107720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.107720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107720 (E_RNA) where: Base-Base interactions energy: -275.048 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.032 local terms energy: -134.027045 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -415.875642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.875642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875642 (E_RNA) where: Base-Base interactions energy: -276.853 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.155 local terms energy: -138.867799 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -396.789631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.789631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.789631 (E_RNA) where: Base-Base interactions energy: -256.544 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.788 local terms energy: -139.457367 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -262.940165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.940165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.940165 (E_RNA) where: Base-Base interactions energy: -163.760 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.191 local terms energy: -98.989435 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -208.935543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.935543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.935543 (E_RNA) where: Base-Base interactions energy: -111.740 where: short stacking energy: -57.757 Base-Backbone interact. energy: -0.353 local terms energy: -96.842423 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -144.142296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.142296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.142296 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.466 local terms energy: -87.052265 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -2.834 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -119.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.531532 (E_RNA) where: Base-Base interactions energy: -32.734 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.418 local terms energy: -86.379519 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -4.277 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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -482.404188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.404188 (E_RNA) where: Base-Base interactions energy: -335.912 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.127 local terms energy: -146.365404 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -449.607981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.607981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.607981 (E_RNA) where: Base-Base interactions energy: -301.918 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.034 local terms energy: -147.655133 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -442.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146680 (E_RNA) where: Base-Base interactions energy: -303.017 where: short stacking energy: -124.883 Base-Backbone interact. energy: 0.661 local terms energy: -139.790791 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.312 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -396.858691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858691 (E_RNA) where: Base-Base interactions energy: -268.707 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.171 local terms energy: -127.980090 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -28.795 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -422.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.860728 (E_RNA) where: Base-Base interactions energy: -283.414 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.237 local terms energy: -139.209513 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -34.822 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -383.220601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.220601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220601 (E_RNA) where: Base-Base interactions energy: -261.514 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.447 local terms energy: -121.259661 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -244.032714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032714 (E_RNA) where: Base-Base interactions energy: -143.819 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.273 local terms energy: -99.940625 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -7.615 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -242.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.205514 (E_RNA) where: Base-Base interactions energy: -142.862 where: short stacking energy: -85.146 Base-Backbone interact. energy: -1.100 local terms energy: -98.243009 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -16.990 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -138.363288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.363288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.363288 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.636 local terms energy: -90.135889 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: 3.398 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -122.737544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.737544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.737544 (E_RNA) where: Base-Base interactions energy: -46.691 where: short stacking energy: -37.297 Base-Backbone interact. energy: 0.246 local terms energy: -76.293095 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -483.313743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.313743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.313743 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.584 local terms energy: -150.585936 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -458.126027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.126027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.126027 (E_RNA) where: Base-Base interactions energy: -314.291 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.154 local terms energy: -143.680468 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -438.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.311738 (E_RNA) where: Base-Base interactions energy: -298.232 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.074 local terms energy: -140.005648 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -402.468293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.468293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.468293 (E_RNA) where: Base-Base interactions energy: -276.820 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.136 local terms energy: -125.513033 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -28.485 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: 356 Temperature: 1.100000 Total energy: -407.076178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.076178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.076178 (E_RNA) where: Base-Base interactions energy: -280.193 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.621 local terms energy: -126.262704 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -392.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641055 (E_RNA) where: Base-Base interactions energy: -274.699 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.419 local terms energy: -117.523067 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -30.037 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -252.389591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.389591 (E_RNA) where: Base-Base interactions energy: -142.090 where: short stacking energy: -75.579 Base-Backbone interact. energy: 0.560 local terms energy: -110.859109 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -262.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.684729 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -93.019 Base-Backbone interact. energy: 0.137 local terms energy: -114.277344 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.604 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -131.884535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.884535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.884535 (E_RNA) where: Base-Base interactions energy: -49.835 where: short stacking energy: -49.010 Base-Backbone interact. energy: 0.651 local terms energy: -82.700744 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -5.162 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -119.386299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386299 (E_RNA) where: Base-Base interactions energy: -43.169 where: short stacking energy: -42.187 Base-Backbone interact. energy: -0.010 local terms energy: -76.207132 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: 5.323 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -470.142810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.142810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.142810 (E_RNA) where: Base-Base interactions energy: -321.444 where: short stacking energy: -136.349 Base-Backbone interact. energy: -1.565 local terms energy: -147.132948 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -39.687 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -462.002189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.002189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002189 (E_RNA) where: Base-Base interactions energy: -315.267 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.294 local terms energy: -146.441724 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -43.776 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -436.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.697878 (E_RNA) where: Base-Base interactions energy: -288.471 where: short stacking energy: -136.989 Base-Backbone interact. energy: -0.505 local terms energy: -147.722155 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -428.526862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.526862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.526862 (E_RNA) where: Base-Base interactions energy: -293.472 where: short stacking energy: -131.020 Base-Backbone interact. energy: -1.020 local terms energy: -134.035009 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -38.566 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -378.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.087664 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.349 local terms energy: -121.016767 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -392.776136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.776136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776136 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.240 local terms energy: -128.100850 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -257.516275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.516275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516275 (E_RNA) where: Base-Base interactions energy: -148.068 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.209 local terms energy: -109.238726 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -19.619 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -145.332725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.332725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.332725 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.619 local terms energy: -86.010059 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -219.538289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.538289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.538289 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -72.610 Base-Backbone interact. energy: 1.818 local terms energy: -93.693196 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -132.303515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.303515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.303515 (E_RNA) where: Base-Base interactions energy: -47.874 where: short stacking energy: -45.659 Base-Backbone interact. energy: 0.693 local terms energy: -85.122975 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -10.159 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -458.860965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860965 (E_RNA) where: Base-Base interactions energy: -311.122 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.643 local terms energy: -147.096111 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -467.379467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.379467 (E_RNA) where: Base-Base interactions energy: -330.057 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.805 local terms energy: -136.517484 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.342 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -425.769785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.769785 (E_RNA) where: Base-Base interactions energy: -296.121 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.455 local terms energy: -129.193676 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -438.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.576006 (E_RNA) where: Base-Base interactions energy: -297.636 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.232 local terms energy: -140.707940 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -387.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.927142 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.140 local terms energy: -120.802715 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -29.634 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -388.075430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.075430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075430 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.210 local terms energy: -123.786262 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -243.938044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938044 (E_RNA) where: Base-Base interactions energy: -148.592 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.483 local terms energy: -94.862938 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -9.437 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -167.195542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.195542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.195542 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.744 local terms energy: -108.693053 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -214.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039339 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.124 local terms energy: -85.030974 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -10.252 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -137.104303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.104303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.104303 (E_RNA) where: Base-Base interactions energy: -63.326 where: short stacking energy: -37.194 Base-Backbone interact. energy: 0.425 local terms energy: -74.203932 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -452.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163276 (E_RNA) where: Base-Base interactions energy: -300.145 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.201 local terms energy: -151.817837 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -41.627 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -478.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400170 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -123.492 Base-Backbone interact. energy: 0.347 local terms energy: -142.613278 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.316 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -426.714400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.714400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714400 (E_RNA) where: Base-Base interactions energy: -291.986 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.423 local terms energy: -133.304878 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.056 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -426.826933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.826933 (E_RNA) where: Base-Base interactions energy: -298.562 where: short stacking energy: -138.317 Base-Backbone interact. energy: 1.511 local terms energy: -129.776021 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -390.208283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.208283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.208283 (E_RNA) where: Base-Base interactions energy: -258.946 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.036 local terms energy: -131.226863 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -396.683722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.683722 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.755 local terms energy: -126.536935 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -29.840 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -233.197521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.197521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.197521 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.701 local terms energy: -95.930367 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -8.435 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -228.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570863 (E_RNA) where: Base-Base interactions energy: -119.719 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.108 local terms energy: -108.743053 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -137.331332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.331332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.331332 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -48.097 Base-Backbone interact. energy: 1.136 local terms energy: -83.542768 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -125.923850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.923850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.923850 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.300 local terms energy: -73.481911 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -476.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.380337 (E_RNA) where: Base-Base interactions energy: -332.905 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.946 local terms energy: -142.529630 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -40.987 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -453.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105579 (E_RNA) where: Base-Base interactions energy: -304.326 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.405 local terms energy: -148.373951 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -45.336 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -437.165888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.165888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.165888 (E_RNA) where: Base-Base interactions energy: -305.429 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.409 local terms energy: -131.327590 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -42.883 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -433.576617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.576617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.576617 (E_RNA) where: Base-Base interactions energy: -284.028 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.097 local terms energy: -149.451281 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -393.487971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487971 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.360 local terms energy: -127.838109 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -32.446 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -384.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.638564 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -109.515 Base-Backbone interact. energy: 0.554 local terms energy: -121.690840 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -268.803149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.803149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.803149 (E_RNA) where: Base-Base interactions energy: -161.754 where: short stacking energy: -85.478 Base-Backbone interact. energy: -0.202 local terms energy: -106.847120 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -23.019 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -234.037398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.037398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.037398 (E_RNA) where: Base-Base interactions energy: -136.848 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.366 local terms energy: -96.822765 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -147.993343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.993343 (E_RNA) where: Base-Base interactions energy: -70.272 where: short stacking energy: -54.471 Base-Backbone interact. energy: 0.734 local terms energy: -78.454788 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -141.019219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.019219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.019219 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -48.144 Base-Backbone interact. energy: -0.287 local terms energy: -86.198738 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -477.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361812 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -129.991 Base-Backbone interact. energy: 1.539 local terms energy: -140.623643 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -36.946 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -445.167665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.167665 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.460 local terms energy: -146.174252 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.010 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -448.003493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003493 (E_RNA) where: Base-Base interactions energy: -298.540 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.164 local terms energy: -149.299183 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.450 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -452.614137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614137 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.058 local terms energy: -148.845850 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -45.195 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -387.281459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281459 (E_RNA) where: Base-Base interactions energy: -272.949 where: short stacking energy: -116.513 Base-Backbone interact. energy: 2.025 local terms energy: -116.357304 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -391.646006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646006 (E_RNA) where: Base-Base interactions energy: -266.475 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.097 local terms energy: -125.074871 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -259.688693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.688693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.688693 (E_RNA) where: Base-Base interactions energy: -147.014 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.150 local terms energy: -112.524216 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -12.720 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: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -247.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258813 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.569 local terms energy: -100.740977 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -8.858 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -143.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.921014 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -49.805 Base-Backbone interact. energy: -1.163 local terms energy: -92.952857 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -127.112037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.112037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.112037 (E_RNA) where: Base-Base interactions energy: -46.457 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.567 local terms energy: -80.088252 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: 1.032 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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -475.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676913 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.325 local terms energy: -153.119675 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -444.589163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.589163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.589163 (E_RNA) where: Base-Base interactions energy: -291.364 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.200 local terms energy: -153.025398 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -462.179621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.179621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179621 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.004 local terms energy: -151.778794 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -434.109759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.109759 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.091 local terms energy: -146.388103 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -413.997852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.997852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.997852 (E_RNA) where: Base-Base interactions energy: -278.449 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.248 local terms energy: -135.300906 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.731 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -385.479681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.479681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.479681 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -125.059 Base-Backbone interact. energy: 0.525 local terms energy: -138.516866 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -250.660541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.660541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.660541 (E_RNA) where: Base-Base interactions energy: -146.704 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.690 local terms energy: -103.266857 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.770 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -253.648807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648807 (E_RNA) where: Base-Base interactions energy: -152.478 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.271 local terms energy: -100.899691 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -136.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.900477 (E_RNA) where: Base-Base interactions energy: -64.389 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.627 local terms energy: -71.884380 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -128.380865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.380865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.380865 (E_RNA) where: Base-Base interactions energy: -43.848 where: short stacking energy: -39.965 Base-Backbone interact. energy: 0.188 local terms energy: -84.720435 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -468.865774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.865774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.865774 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.779 local terms energy: -133.110805 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -451.342847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.342847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.342847 (E_RNA) where: Base-Base interactions energy: -304.295 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.016 local terms energy: -147.031293 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -449.334369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334369 (E_RNA) where: Base-Base interactions energy: -299.496 where: short stacking energy: -142.785 Base-Backbone interact. energy: 1.590 local terms energy: -151.428484 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -39.993 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -432.473007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.473007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.473007 (E_RNA) where: Base-Base interactions energy: -291.044 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.156 local terms energy: -141.272844 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -40.179 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: 363 Temperature: 1.100000 Total energy: -388.894551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894551 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.406 local terms energy: -125.527978 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -353.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.477091 (E_RNA) where: Base-Base interactions energy: -233.120 where: short stacking energy: -101.097 Base-Backbone interact. energy: 0.503 local terms energy: -120.860181 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -269.499841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.499841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.499841 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -90.657 Base-Backbone interact. energy: -1.222 local terms energy: -99.802339 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -21.052 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -236.098493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.098493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.098493 (E_RNA) where: Base-Base interactions energy: -146.982 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.593 local terms energy: -88.524086 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -146.761999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.761999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.761999 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -36.073 Base-Backbone interact. energy: -2.745 local terms energy: -96.618651 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -124.130930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.130930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.130930 (E_RNA) where: Base-Base interactions energy: -54.726 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.704 local terms energy: -68.701155 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -480.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576982 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.380 local terms energy: -147.526849 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -451.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.458276 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.955 local terms energy: -143.587187 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -40.774 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -440.994838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.994838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.994838 (E_RNA) where: Base-Base interactions energy: -308.955 where: short stacking energy: -142.383 Base-Backbone interact. energy: 1.302 local terms energy: -133.342044 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -435.728221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.728221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.728221 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.083 local terms energy: -135.639231 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -399.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063798 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.324 local terms energy: -126.172079 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -35.152 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -359.083100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083100 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -103.609 Base-Backbone interact. energy: 0.544 local terms energy: -107.276395 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -271.749835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.749835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.749835 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -77.927 Base-Backbone interact. energy: -1.946 local terms energy: -105.192843 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -235.297545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.297545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.297545 (E_RNA) where: Base-Base interactions energy: -129.609 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.151 local terms energy: -105.536890 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -141.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.457890 (E_RNA) where: Base-Base interactions energy: -48.113 where: short stacking energy: -46.169 Base-Backbone interact. energy: -0.365 local terms energy: -92.980723 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -155.118298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.118298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.118298 (E_RNA) where: Base-Base interactions energy: -56.059 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.791 local terms energy: -98.267933 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -480.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841634 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.873 local terms energy: -144.314439 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -39.003 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -466.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592643 (E_RNA) where: Base-Base interactions energy: -310.405 where: short stacking energy: -150.513 Base-Backbone interact. energy: 0.398 local terms energy: -156.586043 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -450.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199477 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -142.630 Base-Backbone interact. energy: 1.137 local terms energy: -147.854273 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -436.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.461962 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.922 local terms energy: -136.395013 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -393.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624767 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.629 local terms energy: -122.461542 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -373.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.359326 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.628 local terms energy: -126.148095 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -240.003372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003372 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -69.012 Base-Backbone interact. energy: -0.426 local terms energy: -102.470593 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -242.767326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.767326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.767326 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.219 local terms energy: -99.258936 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -138.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.429972 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -44.835 Base-Backbone interact. energy: 1.126 local terms energy: -89.854163 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -132.655447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.655447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.655447 (E_RNA) where: Base-Base interactions energy: -51.406 where: short stacking energy: -49.603 Base-Backbone interact. energy: -1.590 local terms energy: -79.658500 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.960 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: 366 Temperature: 0.900000 Total energy: -452.459319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.459319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.459319 (E_RNA) where: Base-Base interactions energy: -301.056 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.155 local terms energy: -151.247569 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.118 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -464.930801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930801 (E_RNA) where: Base-Base interactions energy: -325.876 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.986 local terms energy: -138.068813 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -23.212 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -435.410360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.410360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.410360 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -134.446 Base-Backbone interact. energy: 1.137 local terms energy: -136.255890 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -431.028190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.028190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028190 (E_RNA) where: Base-Base interactions energy: -287.365 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.110 local terms energy: -143.552897 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -369.597892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.597892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597892 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -107.783 Base-Backbone interact. energy: -1.470 local terms energy: -117.808557 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -390.031848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.031848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031848 (E_RNA) where: Base-Base interactions energy: -260.661 where: short stacking energy: -115.371 Base-Backbone interact. energy: 0.312 local terms energy: -129.683530 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -238.080403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.080403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.080403 (E_RNA) where: Base-Base interactions energy: -145.807 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.120 local terms energy: -92.152655 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -13.855 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -235.500212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.500212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.500212 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.585 local terms energy: -90.955158 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -132.715145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.715145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.715145 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.399 local terms energy: -76.919716 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -145.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.135803 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -50.240 Base-Backbone interact. energy: -0.469 local terms energy: -90.272403 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -459.639764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.639764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.639764 (E_RNA) where: Base-Base interactions energy: -305.295 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.062 local terms energy: -154.283574 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -466.971563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971563 (E_RNA) where: Base-Base interactions energy: -327.273 where: short stacking energy: -129.028 Base-Backbone interact. energy: 2.018 local terms energy: -141.716233 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -34.061 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -437.636937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.636937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.636937 (E_RNA) where: Base-Base interactions energy: -293.936 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.003 local terms energy: -143.698077 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.983 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: 367 Temperature: 1.050000 Total energy: -434.390694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.390694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.390694 (E_RNA) where: Base-Base interactions energy: -295.361 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.176 local terms energy: -138.853753 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -362.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.512681 (E_RNA) where: Base-Base interactions energy: -250.521 where: short stacking energy: -96.652 Base-Backbone interact. energy: 0.367 local terms energy: -112.358206 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -397.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.253755 (E_RNA) where: Base-Base interactions energy: -263.338 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.107 local terms energy: -133.807995 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -243.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.302713 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.920 local terms energy: -104.854851 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -241.177798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.177798 (E_RNA) where: Base-Base interactions energy: -143.492 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.970 local terms energy: -96.715140 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -135.913768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.913768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.913768 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -40.207 Base-Backbone interact. energy: -1.182 local terms energy: -87.764978 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -136.266321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266321 (E_RNA) where: Base-Base interactions energy: -58.326 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.193 local terms energy: -77.746525 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -2.471 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -475.187511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.187511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.187511 (E_RNA) where: Base-Base interactions energy: -328.977 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.859 local terms energy: -145.352266 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -441.963155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.963155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.963155 (E_RNA) where: Base-Base interactions energy: -291.855 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.199 local terms energy: -149.909129 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -439.654809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.654809 (E_RNA) where: Base-Base interactions energy: -290.969 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.092 local terms energy: -148.593410 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -436.469069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.469069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.469069 (E_RNA) where: Base-Base interactions energy: -294.424 where: short stacking energy: -139.637 Base-Backbone interact. energy: 1.149 local terms energy: -143.193885 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -399.733377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.733377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.733377 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.225 local terms energy: -131.980167 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -375.202371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202371 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.219 local terms energy: -121.502015 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -241.875219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.875219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.875219 (E_RNA) where: Base-Base interactions energy: -136.316 where: short stacking energy: -83.643 Base-Backbone interact. energy: -0.502 local terms energy: -105.057293 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -15.379 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -257.708527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.708527 (E_RNA) where: Base-Base interactions energy: -152.259 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.331 local terms energy: -105.117840 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -138.407715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.407715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.407715 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.742 local terms energy: -82.212619 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -125.059913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.059913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.059913 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.288 local terms energy: -76.407605 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: 0.628 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -485.137185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.137185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.137185 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.541 local terms energy: -137.119031 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -464.623847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.623847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.623847 (E_RNA) where: Base-Base interactions energy: -309.101 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.444 local terms energy: -155.078336 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -438.926779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.926779 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.247 local terms energy: -144.170462 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -428.545817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.545817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.545817 (E_RNA) where: Base-Base interactions energy: -289.435 where: short stacking energy: -126.242 Base-Backbone interact. energy: -0.089 local terms energy: -139.021566 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.163 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -420.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.866086 (E_RNA) where: Base-Base interactions energy: -289.896 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.006 local terms energy: -130.964184 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.614 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -367.130953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.130953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.130953 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -103.512 Base-Backbone interact. energy: -1.361 local terms energy: -116.383845 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -19.958 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: 369 Temperature: 1.200000 Total energy: -267.891161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891161 (E_RNA) where: Base-Base interactions energy: -150.696 where: short stacking energy: -75.175 Base-Backbone interact. energy: 0.535 local terms energy: -117.729745 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -223.955680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.955680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955680 (E_RNA) where: Base-Base interactions energy: -124.953 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.878 local terms energy: -98.124175 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -139.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.763169 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.139 local terms energy: -93.726817 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -5.484 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -135.847091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.847091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.847091 (E_RNA) where: Base-Base interactions energy: -55.808 where: short stacking energy: -33.729 Base-Backbone interact. energy: -0.481 local terms energy: -79.558798 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 1.275 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -472.960738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.960738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.960738 (E_RNA) where: Base-Base interactions energy: -333.449 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.011 local terms energy: -139.500365 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.396 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -473.633330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633330 (E_RNA) where: Base-Base interactions energy: -322.980 where: short stacking energy: -136.197 Base-Backbone interact. energy: 1.364 local terms energy: -152.016886 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -459.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151482 (E_RNA) where: Base-Base interactions energy: -302.106 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.725 local terms energy: -156.320961 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -429.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.504293 (E_RNA) where: Base-Base interactions energy: -278.821 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.390 local terms energy: -150.293783 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -37.566 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -383.269426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269426 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -113.828 Base-Backbone interact. energy: 0.160 local terms energy: -114.056572 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -20.969 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -403.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.114779 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -127.507 Base-Backbone interact. energy: 1.873 local terms energy: -127.142745 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -38.743 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -263.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344011 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -81.142 Base-Backbone interact. energy: 0.863 local terms energy: -98.312423 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -225.750886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.750886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.750886 (E_RNA) where: Base-Base interactions energy: -110.360 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.416 local terms energy: -114.975190 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -189.213401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.213401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.213401 (E_RNA) where: Base-Base interactions energy: -102.098 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.725 local terms energy: -86.390469 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -125.286631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.286631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.286631 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.342 local terms energy: -82.078947 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -478.118834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.118834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.118834 (E_RNA) where: Base-Base interactions energy: -340.859 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.632 local terms energy: -136.626891 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -36.257 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -480.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479833 (E_RNA) where: Base-Base interactions energy: -337.655 where: short stacking energy: -148.187 Base-Backbone interact. energy: 0.090 local terms energy: -142.914882 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -440.086107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.086107 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.720 local terms energy: -146.249018 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.783 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -425.360818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.360818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.360818 (E_RNA) where: Base-Base interactions energy: -290.471 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.135 local terms energy: -134.755208 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -32.742 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -372.551263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551263 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -111.878 Base-Backbone interact. energy: -1.094 local terms energy: -127.246516 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -379.290736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290736 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.110 local terms energy: -122.001478 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -23.438 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: 371 Temperature: 1.200000 Total energy: -250.710539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.710539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.710539 (E_RNA) where: Base-Base interactions energy: -138.868 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.149 local terms energy: -111.693893 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -20.439 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -228.666949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.666949 (E_RNA) where: Base-Base interactions energy: -124.522 where: short stacking energy: -67.776 Base-Backbone interact. energy: 0.053 local terms energy: -104.198018 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -202.521731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.521731 (E_RNA) where: Base-Base interactions energy: -96.259 where: short stacking energy: -49.998 Base-Backbone interact. energy: -1.248 local terms energy: -105.014551 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -132.059295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.059295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.059295 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -48.708 Base-Backbone interact. energy: -0.148 local terms energy: -84.502819 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -483.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382961 (E_RNA) where: Base-Base interactions energy: -329.804 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.643 local terms energy: -154.222651 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -468.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.726844 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -132.501 Base-Backbone interact. energy: 0.326 local terms energy: -136.439832 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -457.906025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.906025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.906025 (E_RNA) where: Base-Base interactions energy: -306.551 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.018 local terms energy: -151.337176 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -436.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638885 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.031 local terms energy: -140.175924 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -396.148653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.148653 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -127.822 Base-Backbone interact. energy: -1.387 local terms energy: -121.304048 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -352.484258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.484258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484258 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.608 local terms energy: -122.963222 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.648 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -211.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.344750 (E_RNA) where: Base-Base interactions energy: -106.307 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.319 local terms energy: -104.718581 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -13.008 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: 372 Temperature: 1.250000 Total energy: -235.142854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142854 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -69.547 Base-Backbone interact. energy: 0.890 local terms energy: -90.614616 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -8.107 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -144.076338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.076338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.076338 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.314 local terms energy: -88.442684 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -157.407139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.407139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.407139 (E_RNA) where: Base-Base interactions energy: -78.431 where: short stacking energy: -49.270 Base-Backbone interact. energy: 0.044 local terms energy: -79.019517 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -485.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613301 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.433 local terms energy: -148.992975 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -478.531867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531867 (E_RNA) where: Base-Base interactions energy: -341.891 where: short stacking energy: -134.498 Base-Backbone interact. energy: 1.516 local terms energy: -138.157086 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.895 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -457.554948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.554948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.554948 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.772 local terms energy: -138.263427 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -407.040234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.040234 (E_RNA) where: Base-Base interactions energy: -280.693 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.552 local terms energy: -125.794324 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -419.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580974 (E_RNA) where: Base-Base interactions energy: -276.261 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.097 local terms energy: -143.222901 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -382.824434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.824434 (E_RNA) where: Base-Base interactions energy: -249.789 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.437 local terms energy: -132.598255 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -231.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.421261 (E_RNA) where: Base-Base interactions energy: -144.921 where: short stacking energy: -84.123 Base-Backbone interact. energy: -0.993 local terms energy: -85.507716 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -19.413 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -228.937409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.937409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.937409 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.289 local terms energy: -95.077453 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -153.501599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.501599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.501599 (E_RNA) where: Base-Base interactions energy: -64.032 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.804 local terms energy: -88.665489 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -132.700147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.700147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700147 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.253 local terms energy: -76.733497 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -490.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782180 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.425 local terms energy: -153.072649 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -479.449829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.449829 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -140.782 Base-Backbone interact. energy: 0.186 local terms energy: -140.362273 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -421.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.127564 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.101 local terms energy: -138.056781 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -449.326087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.326087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326087 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.888 local terms energy: -146.532266 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -421.328985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.328985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.328985 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.078 local terms energy: -136.423500 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -14.928 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -396.486508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.486508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.486508 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.430 local terms energy: -137.652138 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.256 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -235.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.494154 (E_RNA) where: Base-Base interactions energy: -149.601 where: short stacking energy: -78.434 Base-Backbone interact. energy: -1.112 local terms energy: -84.781549 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.288 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -240.669904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.669904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.669904 (E_RNA) where: Base-Base interactions energy: -144.603 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.417 local terms energy: -95.649906 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -10.398 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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -148.744569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.744569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.744569 (E_RNA) where: Base-Base interactions energy: -58.416 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.425 local terms energy: -89.902654 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -128.812223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.812223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.812223 (E_RNA) where: Base-Base interactions energy: -47.696 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.101 local terms energy: -81.014930 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -486.673609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673609 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.579 local terms energy: -140.897050 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -41.537 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -470.441377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.441377 (E_RNA) where: Base-Base interactions energy: -332.093 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.160 local terms energy: -138.188570 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -431.432350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.432350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.432350 (E_RNA) where: Base-Base interactions energy: -293.438 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.279 local terms energy: -137.714957 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -421.946323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.946323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.946323 (E_RNA) where: Base-Base interactions energy: -277.140 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.266 local terms energy: -144.540943 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -39.990 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -423.926913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.926913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.926913 (E_RNA) where: Base-Base interactions energy: -284.471 where: short stacking energy: -139.342 Base-Backbone interact. energy: 0.720 local terms energy: -140.176050 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -373.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801579 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.427 local terms energy: -119.060377 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -239.683435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683435 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -58.478 Base-Backbone interact. energy: -1.841 local terms energy: -96.310296 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -255.069931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.069931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.069931 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -79.056 Base-Backbone interact. energy: -0.152 local terms energy: -108.546078 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -138.745141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.745141 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -49.895 Base-Backbone interact. energy: 0.311 local terms energy: -88.989774 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -149.613240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.613240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.613240 (E_RNA) where: Base-Base interactions energy: -63.961 where: short stacking energy: -47.210 Base-Backbone interact. energy: -1.359 local terms energy: -84.293347 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -3.595 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: 376 Temperature: 0.900000 Total energy: -497.946270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.946270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.946270 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.335 local terms energy: -156.966338 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -476.661758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.661758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.661758 (E_RNA) where: Base-Base interactions energy: -336.638 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.251 local terms energy: -139.773107 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -34.617 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -435.183124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.183124 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.172 local terms energy: -146.105602 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -37.296 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -434.831698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.831698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.831698 (E_RNA) where: Base-Base interactions energy: -286.249 where: short stacking energy: -133.364 Base-Backbone interact. energy: -1.321 local terms energy: -147.262165 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.526 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -433.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725593 (E_RNA) where: Base-Base interactions energy: -289.513 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.409 local terms energy: -143.804401 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.993 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -379.769108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.769108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.769108 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.086 local terms energy: -135.634750 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -252.458251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.458251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.458251 (E_RNA) where: Base-Base interactions energy: -153.942 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.604 local terms energy: -97.912988 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -244.484724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.484724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.484724 (E_RNA) where: Base-Base interactions energy: -149.436 where: short stacking energy: -67.693 Base-Backbone interact. energy: 0.315 local terms energy: -95.363518 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -9.413 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -148.457701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.457701 (E_RNA) where: Base-Base interactions energy: -55.044 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.102 local terms energy: -93.311924 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -7.820 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -125.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.151958 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.087 local terms energy: -74.077631 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 3.514 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -487.687855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687855 (E_RNA) where: Base-Base interactions energy: -341.493 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.755 local terms energy: -145.440599 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -472.160141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.160141 (E_RNA) where: Base-Base interactions energy: -334.711 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.970 local terms energy: -136.479146 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -449.483742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.483742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.483742 (E_RNA) where: Base-Base interactions energy: -303.102 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.692 local terms energy: -145.689571 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -437.894899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894899 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.665 local terms energy: -141.294612 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -42.602 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: 377 Temperature: 1.100000 Total energy: -424.918995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.918995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.918995 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.056 local terms energy: -137.797500 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -373.799421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799421 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.199 local terms energy: -117.253062 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -28.359 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -243.475848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.475848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.475848 (E_RNA) where: Base-Base interactions energy: -145.829 where: short stacking energy: -76.810 Base-Backbone interact. energy: 0.093 local terms energy: -97.740180 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -225.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.857817 (E_RNA) where: Base-Base interactions energy: -133.095 where: short stacking energy: -76.419 Base-Backbone interact. energy: -0.313 local terms energy: -92.449838 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -143.474261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.474261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.474261 (E_RNA) where: Base-Base interactions energy: -55.289 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.051 local terms energy: -88.134197 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -11.062 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -133.463205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.463205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.463205 (E_RNA) where: Base-Base interactions energy: -37.298 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.427 local terms energy: -95.737770 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -493.012285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.012285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012285 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.733 local terms energy: -147.093902 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -35.935 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -477.784551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784551 (E_RNA) where: Base-Base interactions energy: -332.250 where: short stacking energy: -141.257 Base-Backbone interact. energy: 0.553 local terms energy: -146.087905 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -443.624829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.624829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.624829 (E_RNA) where: Base-Base interactions energy: -303.270 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.448 local terms energy: -139.906821 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -424.979617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.979617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.979617 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.922 local terms energy: -135.178599 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -421.808567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.808567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808567 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.340 local terms energy: -134.623498 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -360.242626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.242626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.242626 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -117.417 Base-Backbone interact. energy: 0.009 local terms energy: -107.520500 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -266.778413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.778413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.778413 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.232 local terms energy: -123.553445 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -22.816 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -283.981486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.981486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981486 (E_RNA) where: Base-Base interactions energy: -185.879 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.126 local terms energy: -97.976192 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -146.164270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.164270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.164270 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.301 local terms energy: -77.570356 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -132.113146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.113146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.113146 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -44.300 Base-Backbone interact. energy: -0.426 local terms energy: -82.484997 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: 4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -493.074590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074590 (E_RNA) where: Base-Base interactions energy: -353.211 where: short stacking energy: -134.997 Base-Backbone interact. energy: -1.087 local terms energy: -138.776203 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -34.414 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -476.315594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315594 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.762 local terms energy: -141.014981 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -35.638 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -443.559570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.559570 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.336 local terms energy: -148.795694 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.175 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -436.885308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.885308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.885308 (E_RNA) where: Base-Base interactions energy: -288.591 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.003 local terms energy: -148.291281 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -418.931731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.931731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.931731 (E_RNA) where: Base-Base interactions energy: -285.208 where: short stacking energy: -132.544 Base-Backbone interact. energy: 0.836 local terms energy: -134.559511 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -366.067276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.067276 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.525 local terms energy: -125.765182 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -274.310614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.310614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.310614 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.635 local terms energy: -110.400047 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -306.536290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.536290 (E_RNA) where: Base-Base interactions energy: -189.443 where: short stacking energy: -76.148 Base-Backbone interact. energy: -0.559 local terms energy: -116.534067 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -17.103 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -142.876111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.876111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.876111 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -42.314 Base-Backbone interact. energy: 1.164 local terms energy: -89.477739 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -5.321 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -131.334244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.334244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.334244 (E_RNA) where: Base-Base interactions energy: -42.923 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.122 local terms energy: -88.289239 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -10.630 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -485.855486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855486 (E_RNA) where: Base-Base interactions energy: -339.310 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.169 local terms energy: -146.375872 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.276 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -479.539556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.539556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.539556 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.474 local terms energy: -147.967598 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -439.227577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.227577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.227577 (E_RNA) where: Base-Base interactions energy: -293.118 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.424 local terms energy: -145.685508 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -433.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.084641 (E_RNA) where: Base-Base interactions energy: -290.517 where: short stacking energy: -138.344 Base-Backbone interact. energy: 0.917 local terms energy: -143.484733 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.628 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -382.727075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.727075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.727075 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.120 local terms energy: -125.946858 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -408.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.524994 (E_RNA) where: Base-Base interactions energy: -278.882 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.349 local terms energy: -129.294601 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -364.070018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070018 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -106.609 Base-Backbone interact. energy: -1.391 local terms energy: -107.652753 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.078 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -232.100785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.100785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.100785 (E_RNA) where: Base-Base interactions energy: -149.469 where: short stacking energy: -85.542 Base-Backbone interact. energy: 0.387 local terms energy: -83.018552 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -142.467076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.467076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.467076 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -44.383 Base-Backbone interact. energy: 0.451 local terms energy: -89.018627 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -129.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.976840 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -50.595 Base-Backbone interact. energy: 0.790 local terms energy: -80.171285 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -3.387 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -480.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.339854 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.210 local terms energy: -136.872553 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -35.082 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -479.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338068 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.854 local terms energy: -142.495480 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -439.047645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.047645 (E_RNA) where: Base-Base interactions energy: -296.261 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.027 local terms energy: -142.759054 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.049 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -443.937196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.937196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.937196 (E_RNA) where: Base-Base interactions energy: -300.297 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.046 local terms energy: -143.594211 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -18.167 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -387.364667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364667 (E_RNA) where: Base-Base interactions energy: -263.671 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.600 local terms energy: -123.093233 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -400.194203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.194203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.194203 (E_RNA) where: Base-Base interactions energy: -277.734 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.712 local terms energy: -121.748313 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -364.980343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.980343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.980343 (E_RNA) where: Base-Base interactions energy: -261.308 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.800 local terms energy: -102.871780 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.423 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -239.763445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.763445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.763445 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.784 local terms energy: -98.888999 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -165.847291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.847291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.847291 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.089 local terms energy: -78.971630 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -131.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.064548 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -32.645 Base-Backbone interact. energy: -0.866 local terms energy: -82.064469 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -480.743555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.743555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.743555 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -134.640 Base-Backbone interact. energy: -1.523 local terms energy: -146.942438 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -37.694 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -476.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819851 (E_RNA) where: Base-Base interactions energy: -337.453 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.907 local terms energy: -138.459536 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -447.167254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.167254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.167254 (E_RNA) where: Base-Base interactions energy: -298.220 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.340 local terms energy: -148.607255 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -438.432217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.432217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.432217 (E_RNA) where: Base-Base interactions energy: -290.842 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.200 local terms energy: -147.389900 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.796 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: 382 Temperature: 1.100000 Total energy: -391.615324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615324 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -114.016 Base-Backbone interact. energy: -0.419 local terms energy: -125.865239 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -358.022121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022121 (E_RNA) where: Base-Base interactions energy: -237.176 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.500 local terms energy: -120.345935 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -353.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.093428 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.184 local terms energy: -111.446360 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.670 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -213.651274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.651274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.651274 (E_RNA) where: Base-Base interactions energy: -113.764 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.319 local terms energy: -99.568595 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -140.189175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.189175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.189175 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -56.564 Base-Backbone interact. energy: -0.206 local terms energy: -80.071196 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -2.648 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: 382 Temperature: 1.350000 Total energy: -181.375381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.375381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.375381 (E_RNA) where: Base-Base interactions energy: -103.961 where: short stacking energy: -63.490 Base-Backbone interact. energy: 1.172 local terms energy: -78.585883 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -8.387 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -487.655394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.655394 (E_RNA) where: Base-Base interactions energy: -334.478 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.559 local terms energy: -152.618658 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -40.356 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -466.398088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.398088 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.408 local terms energy: -138.079557 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -35.652 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -423.386552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386552 (E_RNA) where: Base-Base interactions energy: -280.430 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.057 local terms energy: -142.900355 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -43.982 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -425.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.693728 (E_RNA) where: Base-Base interactions energy: -291.497 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.314 local terms energy: -133.882983 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -403.954222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.954222 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.036 local terms energy: -134.468347 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.289 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -359.302278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302278 (E_RNA) where: Base-Base interactions energy: -245.744 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.335 local terms energy: -113.223336 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -323.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267238 (E_RNA) where: Base-Base interactions energy: -220.795 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.098 local terms energy: -102.374675 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -230.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.047792 (E_RNA) where: Base-Base interactions energy: -123.576 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.439 local terms energy: -106.033130 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -135.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.073050 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -41.021 Base-Backbone interact. energy: -0.814 local terms energy: -81.114221 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: 1.495 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -186.504908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.504908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504908 (E_RNA) where: Base-Base interactions energy: -95.481 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.124 local terms energy: -90.899806 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -5.532 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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -492.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728756 (E_RNA) where: Base-Base interactions energy: -342.187 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.367 local terms energy: -150.174507 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.353 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -477.914723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.914723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.914723 (E_RNA) where: Base-Base interactions energy: -332.685 where: short stacking energy: -127.239 Base-Backbone interact. energy: 3.268 local terms energy: -148.496866 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -427.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.219978 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -131.748 Base-Backbone interact. energy: 0.624 local terms energy: -139.569572 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -435.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.603941 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.006 local terms energy: -141.794231 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.838 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -388.593506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.593506 (E_RNA) where: Base-Base interactions energy: -267.246 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.031 local terms energy: -121.316954 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -364.905464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.905464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905464 (E_RNA) where: Base-Base interactions energy: -247.742 where: short stacking energy: -102.781 Base-Backbone interact. energy: 0.632 local terms energy: -117.795700 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -260.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.297163 (E_RNA) where: Base-Base interactions energy: -146.862 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.715 local terms energy: -112.720035 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -316.648770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.648770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.648770 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -79.749 Base-Backbone interact. energy: 5.424 local terms energy: -96.980479 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -208.137493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.137493 (E_RNA) where: Base-Base interactions energy: -120.354 where: short stacking energy: -75.654 Base-Backbone interact. energy: -0.339 local terms energy: -87.445320 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -122.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.705346 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -41.272 Base-Backbone interact. energy: 0.213 local terms energy: -81.129206 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -492.196097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.196097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196097 (E_RNA) where: Base-Base interactions energy: -348.266 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.650 local terms energy: -143.280057 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -478.424115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.424115 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -133.338 Base-Backbone interact. energy: 0.082 local terms energy: -141.032681 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -41.514 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -447.498318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.498318 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -136.059 Base-Backbone interact. energy: 0.643 local terms energy: -145.920132 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -427.158830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.158830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.158830 (E_RNA) where: Base-Base interactions energy: -285.147 where: short stacking energy: -133.538 Base-Backbone interact. energy: 2.053 local terms energy: -144.065169 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -407.260437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260437 (E_RNA) where: Base-Base interactions energy: -273.482 where: short stacking energy: -125.734 Base-Backbone interact. energy: -0.771 local terms energy: -133.007637 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -32.165 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -368.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.010274 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -106.355 Base-Backbone interact. energy: -1.274 local terms energy: -122.531388 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -23.636 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: 385 Temperature: 1.200000 Total energy: -272.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.373257 (E_RNA) where: Base-Base interactions energy: -148.660 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.967 local terms energy: -122.746746 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -314.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.398949 (E_RNA) where: Base-Base interactions energy: -210.553 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.688 local terms energy: -103.157427 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -19.295 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -204.424462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424462 (E_RNA) where: Base-Base interactions energy: -109.316 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.441 local terms energy: -94.667308 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -12.686 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -137.699506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.699506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.699506 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.223 local terms energy: -69.882142 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -7.930 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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -485.914831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.914831 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.476 local terms energy: -142.781985 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -40.509 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -470.069148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.069148 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.797 local terms energy: -149.283609 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.886 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: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -442.628001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.628001 (E_RNA) where: Base-Base interactions energy: -293.610 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.240 local terms energy: -148.777168 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -424.983576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.983576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.983576 (E_RNA) where: Base-Base interactions energy: -288.058 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.036 local terms energy: -136.889634 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -403.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946801 (E_RNA) where: Base-Base interactions energy: -273.796 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.283 local terms energy: -129.867941 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -37.379 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -362.650613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.650613 (E_RNA) where: Base-Base interactions energy: -251.119 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.462 local terms energy: -111.069853 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -24.740 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -322.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.668887 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -101.130 Base-Backbone interact. energy: 1.177 local terms energy: -110.225218 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -20.182 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -228.479451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.479451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.479451 (E_RNA) where: Base-Base interactions energy: -135.358 where: short stacking energy: -63.699 Base-Backbone interact. energy: -1.305 local terms energy: -91.816436 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -6.345 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -195.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.057134 (E_RNA) where: Base-Base interactions energy: -104.703 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.363 local terms energy: -89.991975 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -12.648 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -127.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.631815 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -46.980 Base-Backbone interact. energy: -1.016 local terms energy: -81.136230 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -492.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476980 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -145.871 Base-Backbone interact. energy: 0.281 local terms energy: -137.015008 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.980 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -449.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.205576 (E_RNA) where: Base-Base interactions energy: -302.582 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.242 local terms energy: -146.381987 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -476.194960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194960 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -139.906 Base-Backbone interact. energy: 2.811 local terms energy: -142.633985 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -416.445501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.445501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.445501 (E_RNA) where: Base-Base interactions energy: -280.831 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.001 local terms energy: -135.616228 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.870 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -381.356783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356783 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.384 local terms energy: -115.881368 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -350.703707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.703707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703707 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -108.322 Base-Backbone interact. energy: 1.723 local terms energy: -112.840616 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -29.412 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -341.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.999125 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -102.278 Base-Backbone interact. energy: 0.015 local terms energy: -103.759218 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -23.386 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -227.871050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.871050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.871050 (E_RNA) where: Base-Base interactions energy: -125.055 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.169 local terms energy: -102.646608 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -153.430728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.430728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.430728 (E_RNA) where: Base-Base interactions energy: -82.051 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.681 local terms energy: -70.698064 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -134.869420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.869420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.869420 (E_RNA) where: Base-Base interactions energy: -49.602 where: short stacking energy: -43.322 Base-Backbone interact. energy: 0.057 local terms energy: -85.324756 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -491.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.579530 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.618 local terms energy: -142.661757 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.583 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: 388 Temperature: 0.950000 Total energy: -439.099018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.099018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099018 (E_RNA) where: Base-Base interactions energy: -295.844 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.018 local terms energy: -143.236332 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -477.401890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401890 (E_RNA) where: Base-Base interactions energy: -333.167 where: short stacking energy: -134.223 Base-Backbone interact. energy: 2.230 local terms energy: -146.464462 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -419.050072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.050072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.050072 (E_RNA) where: Base-Base interactions energy: -288.149 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.401 local terms energy: -130.500225 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.215 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -416.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.599699 (E_RNA) where: Base-Base interactions energy: -281.671 where: short stacking energy: -127.326 Base-Backbone interact. energy: 0.021 local terms energy: -134.949169 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -351.034499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034499 (E_RNA) where: Base-Base interactions energy: -234.322 where: short stacking energy: -94.582 Base-Backbone interact. energy: 0.218 local terms energy: -116.930470 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -22.274 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -336.320898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.320898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.320898 (E_RNA) where: Base-Base interactions energy: -211.111 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.643 local terms energy: -124.566946 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -19.427 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -236.178370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.178370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.178370 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.201 local terms energy: -92.013936 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -10.010 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -142.095194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095194 (E_RNA) where: Base-Base interactions energy: -51.730 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.626 local terms energy: -89.739353 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -122.001983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.001983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.001983 (E_RNA) where: Base-Base interactions energy: -44.090 where: short stacking energy: -42.234 Base-Backbone interact. energy: -0.443 local terms energy: -77.469479 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -7.627 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -491.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.251507 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.502 local terms energy: -139.295710 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -471.327905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.327905 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -133.321 Base-Backbone interact. energy: 0.601 local terms energy: -138.280921 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -438.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.874355 (E_RNA) where: Base-Base interactions energy: -294.396 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.007 local terms energy: -144.471450 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.642 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -438.193002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.193002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.193002 (E_RNA) where: Base-Base interactions energy: -288.574 where: short stacking energy: -134.629 Base-Backbone interact. energy: 0.588 local terms energy: -150.206683 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.492 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -418.736518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.736518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.736518 (E_RNA) where: Base-Base interactions energy: -273.610 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.408 local terms energy: -144.718239 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -358.591552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.591552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.591552 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.800 local terms energy: -123.117086 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -26.770 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -366.245858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.245858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.245858 (E_RNA) where: Base-Base interactions energy: -243.093 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.237 local terms energy: -122.915472 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -230.515215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.515215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.515215 (E_RNA) where: Base-Base interactions energy: -130.130 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.693 local terms energy: -99.691638 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -142.179336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179336 (E_RNA) where: Base-Base interactions energy: -52.465 where: short stacking energy: -52.203 Base-Backbone interact. energy: 0.731 local terms energy: -90.445824 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -131.151079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.151079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.151079 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.664 local terms energy: -75.604587 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -481.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.760363 (E_RNA) where: Base-Base interactions energy: -336.748 where: short stacking energy: -139.770 Base-Backbone interact. energy: 0.373 local terms energy: -145.385141 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -39.199 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -484.412639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412639 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.828 local terms energy: -142.590251 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -432.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.725676 (E_RNA) where: Base-Base interactions energy: -292.109 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.330 local terms energy: -140.286713 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -436.684760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.684760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.684760 (E_RNA) where: Base-Base interactions energy: -294.349 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.325 local terms energy: -142.010813 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -416.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.721834 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.203 local terms energy: -136.101691 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -373.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170756 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -115.564 Base-Backbone interact. energy: 0.341 local terms energy: -122.505345 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.000 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -355.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.610902 (E_RNA) where: Base-Base interactions energy: -234.953 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.225 local terms energy: -120.432343 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -241.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.704538 (E_RNA) where: Base-Base interactions energy: -133.400 where: short stacking energy: -67.074 Base-Backbone interact. energy: -0.227 local terms energy: -108.077069 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -13.497 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -134.728384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.728384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728384 (E_RNA) where: Base-Base interactions energy: -48.075 where: short stacking energy: -37.118 Base-Backbone interact. energy: -1.130 local terms energy: -85.523689 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -19.260 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -175.681654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.681654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681654 (E_RNA) where: Base-Base interactions energy: -97.331 where: short stacking energy: -47.615 Base-Backbone interact. energy: 0.654 local terms energy: -79.004227 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -8.471 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -482.460015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.460015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460015 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -128.833 Base-Backbone interact. energy: 0.437 local terms energy: -148.811445 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -479.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926476 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.955 local terms energy: -139.634167 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -439.204328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204328 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.280 local terms energy: -135.773858 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -435.953789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.953789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.953789 (E_RNA) where: Base-Base interactions energy: -286.988 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.005 local terms energy: -148.961139 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -416.549471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.549471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.549471 (E_RNA) where: Base-Base interactions energy: -276.369 where: short stacking energy: -127.773 Base-Backbone interact. energy: 0.434 local terms energy: -140.614413 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -17.266 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -384.325219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325219 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.328 local terms energy: -124.608985 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -359.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700149 (E_RNA) where: Base-Base interactions energy: -239.395 where: short stacking energy: -99.924 Base-Backbone interact. energy: 0.236 local terms energy: -120.540855 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -210.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485299 (E_RNA) where: Base-Base interactions energy: -125.972 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.297 local terms energy: -84.216238 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -8.226 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -157.013901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.013901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.013901 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -45.590 Base-Backbone interact. energy: -0.275 local terms energy: -74.850345 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -0.716 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -204.622395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622395 (E_RNA) where: Base-Base interactions energy: -124.385 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.759 local terms energy: -79.479169 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -483.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.362221 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -136.855 Base-Backbone interact. energy: -1.268 local terms energy: -151.323181 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -475.941913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.941913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941913 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.600 local terms energy: -149.901533 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.805 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -447.733806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.733806 (E_RNA) where: Base-Base interactions energy: -299.969 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.445 local terms energy: -147.319702 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -437.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.804624 (E_RNA) where: Base-Base interactions energy: -290.333 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.024 local terms energy: -147.447385 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -42.526 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: 392 Temperature: 1.100000 Total energy: -401.722735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.722735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.722735 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.330 local terms energy: -135.464856 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -375.537668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.537668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.537668 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.416 local terms energy: -119.998614 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -372.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.348468 (E_RNA) where: Base-Base interactions energy: -260.614 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.639 local terms energy: -110.095811 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -233.303472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.303472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.303472 (E_RNA) where: Base-Base interactions energy: -136.969 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.222 local terms energy: -96.112620 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.165 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -245.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.432762 (E_RNA) where: Base-Base interactions energy: -139.730 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.967 local terms energy: -104.736734 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -163.272493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.272493 (E_RNA) where: Base-Base interactions energy: -77.979 where: short stacking energy: -42.815 Base-Backbone interact. energy: 0.479 local terms energy: -85.772380 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -480.277238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277238 (E_RNA) where: Base-Base interactions energy: -340.530 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.283 local terms energy: -139.464011 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.723 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -487.275687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.275687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275687 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.712 local terms energy: -157.191604 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -438.933978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.933978 (E_RNA) where: Base-Base interactions energy: -290.859 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.103 local terms energy: -147.971961 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -431.856064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.856064 (E_RNA) where: Base-Base interactions energy: -296.988 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.200 local terms energy: -134.668081 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.305 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -406.361057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.361057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.361057 (E_RNA) where: Base-Base interactions energy: -278.671 where: short stacking energy: -114.388 Base-Backbone interact. energy: 0.225 local terms energy: -127.915036 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -386.601841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.601841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601841 (E_RNA) where: Base-Base interactions energy: -260.085 where: short stacking energy: -119.548 Base-Backbone interact. energy: -1.089 local terms energy: -125.428127 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -356.487711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.487711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487711 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.102 local terms energy: -111.264358 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -22.542 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: 393 Temperature: 1.250000 Total energy: -220.563725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563725 (E_RNA) where: Base-Base interactions energy: -126.348 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.871 local terms energy: -93.345182 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -217.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.326771 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.912 local terms energy: -93.213016 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.359 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -127.436819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436819 (E_RNA) where: Base-Base interactions energy: -58.814 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.808 local terms energy: -67.815185 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -8.533 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -495.747417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747417 (E_RNA) where: Base-Base interactions energy: -347.071 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.829 local terms energy: -147.848038 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -39.247 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -477.039541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.039541 (E_RNA) where: Base-Base interactions energy: -331.813 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.092 local terms energy: -145.134520 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -42.606 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -445.916767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.916767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.916767 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.609 local terms energy: -151.417078 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -429.475253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475253 (E_RNA) where: Base-Base interactions energy: -288.286 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.005 local terms energy: -141.184167 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -395.683511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683511 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -124.319 Base-Backbone interact. energy: -2.788 local terms energy: -129.202043 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.274 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: 394 Temperature: 1.150000 Total energy: -399.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.371639 (E_RNA) where: Base-Base interactions energy: -275.441 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.078 local terms energy: -123.853072 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.628 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -354.784478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784478 (E_RNA) where: Base-Base interactions energy: -237.827 where: short stacking energy: -96.242 Base-Backbone interact. energy: -0.635 local terms energy: -116.322344 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -23.711 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -216.284856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.284856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.284856 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -60.094 Base-Backbone interact. energy: 0.797 local terms energy: -89.612653 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -217.686968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686968 (E_RNA) where: Base-Base interactions energy: -133.500 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.868 local terms energy: -83.318936 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -176.604442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.604442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.604442 (E_RNA) where: Base-Base interactions energy: -103.244 where: short stacking energy: -51.790 Base-Backbone interact. energy: 0.464 local terms energy: -73.824547 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.663 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -490.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.298335 (E_RNA) where: Base-Base interactions energy: -336.494 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.682 local terms energy: -153.122212 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -474.609436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.609436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.609436 (E_RNA) where: Base-Base interactions energy: -335.165 where: short stacking energy: -134.283 Base-Backbone interact. energy: 0.502 local terms energy: -139.946051 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -439.732193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.732193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.732193 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.015 local terms energy: -137.964014 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -430.113966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.113966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.113966 (E_RNA) where: Base-Base interactions energy: -284.653 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.428 local terms energy: -145.032317 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -40.940 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: 395 Temperature: 1.100000 Total energy: -374.361775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.361775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361775 (E_RNA) where: Base-Base interactions energy: -253.083 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.218 local terms energy: -121.061258 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -412.131178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131178 (E_RNA) where: Base-Base interactions energy: -282.043 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.935 local terms energy: -129.152844 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -31.707 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -351.270315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.270315 (E_RNA) where: Base-Base interactions energy: -245.413 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.252 local terms energy: -105.606112 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -18.855 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -223.685533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.685533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.685533 (E_RNA) where: Base-Base interactions energy: -130.644 where: short stacking energy: -62.014 Base-Backbone interact. energy: 0.161 local terms energy: -93.202364 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -187.145234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.145234 (E_RNA) where: Base-Base interactions energy: -102.996 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.505 local terms energy: -83.644041 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -218.657673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.657673 (E_RNA) where: Base-Base interactions energy: -118.859 where: short stacking energy: -64.341 Base-Backbone interact. energy: -1.281 local terms energy: -98.518048 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -11.185 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -485.729639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.729639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729639 (E_RNA) where: Base-Base interactions energy: -343.291 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.216 local terms energy: -142.222994 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -37.714 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -481.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693063 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.770 local terms energy: -153.094774 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.975 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -440.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.204470 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.074 local terms energy: -139.385576 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -430.946145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.946145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.946145 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.085 local terms energy: -141.440950 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -417.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848002 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.048 local terms energy: -126.345606 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -372.692746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.692746 (E_RNA) where: Base-Base interactions energy: -246.215 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.365 local terms energy: -126.112697 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -345.682781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.682781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.682781 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.015 local terms energy: -114.146416 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -222.963339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.963339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.963339 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.798 local terms energy: -89.637287 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -237.793625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.793625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.793625 (E_RNA) where: Base-Base interactions energy: -129.056 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.071 local terms energy: -108.667233 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -224.303062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.303062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.303062 (E_RNA) where: Base-Base interactions energy: -128.178 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.053 local terms energy: -96.071933 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.660 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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -489.701363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.701363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701363 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.530 local terms energy: -137.711134 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.447 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -487.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543729 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.238 local terms energy: -145.514982 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.024 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -434.930975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.930975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.930975 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.124 local terms energy: -142.237799 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -432.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.175265 (E_RNA) where: Base-Base interactions energy: -297.041 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.770 local terms energy: -134.364773 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.329 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -435.902939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.902939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902939 (E_RNA) where: Base-Base interactions energy: -292.401 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.020 local terms energy: -143.481610 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -354.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.013752 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -106.695 Base-Backbone interact. energy: 0.141 local terms energy: -119.195931 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -352.229859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229859 (E_RNA) where: Base-Base interactions energy: -226.342 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.325 local terms energy: -125.562685 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -25.469 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -237.981179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.981179 (E_RNA) where: Base-Base interactions energy: -138.592 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.388 local terms energy: -99.000906 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -239.842754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.842754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.842754 (E_RNA) where: Base-Base interactions energy: -152.371 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.269 local terms energy: -87.202577 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -216.099913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099913 (E_RNA) where: Base-Base interactions energy: -120.457 where: short stacking energy: -65.701 Base-Backbone interact. energy: 1.227 local terms energy: -96.869737 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -484.300874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300874 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.113 local terms energy: -147.605810 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -485.443376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.443376 (E_RNA) where: Base-Base interactions energy: -341.199 where: short stacking energy: -131.387 Base-Backbone interact. energy: 0.262 local terms energy: -144.506031 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.193 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -453.896818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.896818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896818 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.116 local terms energy: -134.205440 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -42.356 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -417.985816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.985816 (E_RNA) where: Base-Base interactions energy: -284.735 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.100 local terms energy: -133.150386 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.140 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -417.431400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.431400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.431400 (E_RNA) where: Base-Base interactions energy: -277.198 where: short stacking energy: -121.382 Base-Backbone interact. energy: 2.179 local terms energy: -142.411589 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -348.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.290626 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.101 local terms energy: -106.431863 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -233.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.085651 (E_RNA) where: Base-Base interactions energy: -138.256 where: short stacking energy: -69.932 Base-Backbone interact. energy: 2.492 local terms energy: -97.321706 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -321.492737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.492737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.492737 (E_RNA) where: Base-Base interactions energy: -219.360 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.431 local terms energy: -101.701514 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -219.451961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.451961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451961 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.117 local terms energy: -92.941822 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -202.218445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218445 (E_RNA) where: Base-Base interactions energy: -123.917 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.502 local terms energy: -77.799791 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -474.890849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.890849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.890849 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.692 local terms energy: -152.072153 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -485.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773933 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.835 local terms energy: -143.297754 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -457.903685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903685 (E_RNA) where: Base-Base interactions energy: -306.532 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.129 local terms energy: -151.242764 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -427.542011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.542011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.542011 (E_RNA) where: Base-Base interactions energy: -296.038 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.163 local terms energy: -131.340720 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -415.838411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.838411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838411 (E_RNA) where: Base-Base interactions energy: -270.626 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.789 local terms energy: -144.422534 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -363.535472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535472 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.178 local terms energy: -131.134808 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -283.505945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.505945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.505945 (E_RNA) where: Base-Base interactions energy: -163.069 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.143 local terms energy: -120.294201 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -237.589014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.589014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.589014 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.256 local terms energy: -110.994726 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -313.872878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.872878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.872878 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -75.900 Base-Backbone interact. energy: 2.899 local terms energy: -108.036629 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -18.787 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -208.852793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.852793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.852793 (E_RNA) where: Base-Base interactions energy: -132.733 where: short stacking energy: -51.275 Base-Backbone interact. energy: -1.006 local terms energy: -75.114360 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -484.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.260616 (E_RNA) where: Base-Base interactions energy: -337.768 where: short stacking energy: -141.674 Base-Backbone interact. energy: 5.950 local terms energy: -152.442971 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -482.108438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108438 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.337 local terms energy: -149.522871 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -449.127121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.127121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.127121 (E_RNA) where: Base-Base interactions energy: -299.214 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.324 local terms energy: -149.589521 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.060 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -442.430946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430946 (E_RNA) where: Base-Base interactions energy: -311.772 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.120 local terms energy: -130.539064 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -34.185 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -418.476134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.476134 (E_RNA) where: Base-Base interactions energy: -282.007 where: short stacking energy: -123.253 Base-Backbone interact. energy: 0.506 local terms energy: -136.975238 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.600 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -368.158000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.158000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158000 (E_RNA) where: Base-Base interactions energy: -244.929 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.394 local terms energy: -122.834976 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -274.541153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.541153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.541153 (E_RNA) where: Base-Base interactions energy: -164.429 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.146 local terms energy: -109.966905 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -241.545890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.545890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.545890 (E_RNA) where: Base-Base interactions energy: -137.280 where: short stacking energy: -68.302 Base-Backbone interact. energy: -0.250 local terms energy: -104.015583 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -10.022 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -310.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.888359 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.762 local terms energy: -93.564035 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -18.744 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -214.724033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.724033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.724033 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -55.128 Base-Backbone interact. energy: 1.101 local terms energy: -84.627363 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -5.844 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -486.639751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639751 (E_RNA) where: Base-Base interactions energy: -338.696 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.209 local terms energy: -147.734710 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -38.116 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -471.187911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187911 (E_RNA) where: Base-Base interactions energy: -327.859 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.357 local terms energy: -142.972026 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -444.296827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.296827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.296827 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.529 local terms energy: -150.669732 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -45.250 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: 401 Temperature: 1.050000 Total energy: -419.866958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.866958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.866958 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.199 local terms energy: -132.361107 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -428.905673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.905673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.905673 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.246 local terms energy: -139.192064 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.419 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -371.681721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.681721 (E_RNA) where: Base-Base interactions energy: -251.688 where: short stacking energy: -110.700 Base-Backbone interact. energy: -1.401 local terms energy: -118.592577 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -269.691118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.691118 (E_RNA) where: Base-Base interactions energy: -153.527 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.597 local terms energy: -115.567788 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -313.368433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.368433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.368433 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -89.457 Base-Backbone interact. energy: 3.308 local terms energy: -119.140359 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -232.602644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.602644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.602644 (E_RNA) where: Base-Base interactions energy: -139.730 where: short stacking energy: -58.246 Base-Backbone interact. energy: 3.063 local terms energy: -95.935760 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -10.049 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -204.882753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.882753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.882753 (E_RNA) where: Base-Base interactions energy: -123.752 where: short stacking energy: -60.928 Base-Backbone interact. energy: 0.335 local terms energy: -81.466091 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -11.533 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -475.419408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419408 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.842 local terms energy: -141.750739 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -40.265 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -478.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.925545 (E_RNA) where: Base-Base interactions energy: -340.944 where: short stacking energy: -135.869 Base-Backbone interact. energy: 1.035 local terms energy: -139.016913 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.455 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -444.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801937 (E_RNA) where: Base-Base interactions energy: -291.562 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.002 local terms energy: -153.238533 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -40.989 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -438.494980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.494980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.494980 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.023 local terms energy: -146.439347 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -383.415009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415009 (E_RNA) where: Base-Base interactions energy: -269.750 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.474 local terms energy: -113.191368 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -390.268229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268229 (E_RNA) where: Base-Base interactions energy: -255.667 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.429 local terms energy: -134.172299 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -361.219707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219707 (E_RNA) where: Base-Base interactions energy: -242.724 where: short stacking energy: -93.806 Base-Backbone interact. energy: -0.322 local terms energy: -118.173324 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -23.836 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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -249.400966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.400966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.400966 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.190 local terms energy: -109.384711 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -15.058 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -230.545725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.545725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.545725 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -71.271 Base-Backbone interact. energy: -1.970 local terms energy: -94.947082 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -20.301 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -195.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245873 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -54.370 Base-Backbone interact. energy: 1.135 local terms energy: -84.040370 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: 0.421 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -484.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351780 (E_RNA) where: Base-Base interactions energy: -331.729 where: short stacking energy: -142.498 Base-Backbone interact. energy: 1.121 local terms energy: -153.743477 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.316 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -482.963822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.963822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.963822 (E_RNA) where: Base-Base interactions energy: -339.461 where: short stacking energy: -133.426 Base-Backbone interact. energy: 0.448 local terms energy: -143.950964 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -448.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866309 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.298 local terms energy: -146.318836 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -46.240 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -444.140238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.140238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.140238 (E_RNA) where: Base-Base interactions energy: -287.723 where: short stacking energy: -134.492 Base-Backbone interact. energy: -0.029 local terms energy: -156.388348 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -43.408 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -371.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.844992 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -105.922 Base-Backbone interact. energy: -0.213 local terms energy: -119.571671 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.682 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -393.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.238362 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -121.563 Base-Backbone interact. energy: -1.077 local terms energy: -132.786304 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.412 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -338.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.515387 (E_RNA) where: Base-Base interactions energy: -234.348 where: short stacking energy: -97.760 Base-Backbone interact. energy: -0.262 local terms energy: -103.905751 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -249.948590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.948590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.948590 (E_RNA) where: Base-Base interactions energy: -145.696 where: short stacking energy: -83.259 Base-Backbone interact. energy: 0.266 local terms energy: -104.518772 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -231.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.302222 (E_RNA) where: Base-Base interactions energy: -134.794 where: short stacking energy: -73.736 Base-Backbone interact. energy: -0.222 local terms energy: -96.286724 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -216.284409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.284409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.284409 (E_RNA) where: Base-Base interactions energy: -132.652 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.156 local terms energy: -83.476070 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -12.333 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -474.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628834 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -133.423 Base-Backbone interact. energy: 1.272 local terms energy: -145.432915 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -477.737891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737891 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.487 local terms energy: -142.095439 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.990 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -446.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560979 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.599 local terms energy: -146.564496 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -432.226010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226010 (E_RNA) where: Base-Base interactions energy: -290.290 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.023 local terms energy: -141.913215 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.670 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -436.357239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.357239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.357239 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.205 local terms energy: -141.724720 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -360.295733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.295733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.295733 (E_RNA) where: Base-Base interactions energy: -241.328 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.144 local terms energy: -118.823068 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -23.356 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -340.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.461605 (E_RNA) where: Base-Base interactions energy: -223.276 where: short stacking energy: -88.688 Base-Backbone interact. energy: -1.117 local terms energy: -116.068306 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -256.217016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.217016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.217016 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -79.248 Base-Backbone interact. energy: 3.151 local terms energy: -100.502403 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -14.749 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -215.638111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.638111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.638111 (E_RNA) where: Base-Base interactions energy: -126.902 where: short stacking energy: -56.922 Base-Backbone interact. energy: 0.413 local terms energy: -89.149608 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -3.595 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: 404 Temperature: 1.350000 Total energy: -221.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.252422 (E_RNA) where: Base-Base interactions energy: -121.124 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.551 local terms energy: -99.577267 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -485.102027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.102027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102027 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.180 local terms energy: -149.742149 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.460 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -471.773882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773882 (E_RNA) where: Base-Base interactions energy: -323.190 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.620 local terms energy: -149.203494 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -436.622060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.622060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.622060 (E_RNA) where: Base-Base interactions energy: -292.512 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.572 local terms energy: -143.538686 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -438.786930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.786930 (E_RNA) where: Base-Base interactions energy: -299.180 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.054 local terms energy: -139.552939 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -36.383 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -424.181073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.181073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.181073 (E_RNA) where: Base-Base interactions energy: -282.329 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.001 local terms energy: -141.850408 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -396.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.605997 (E_RNA) where: Base-Base interactions energy: -270.454 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.819 local terms energy: -125.333396 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -367.825597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825597 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.377 local terms energy: -114.766875 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -248.341382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.341382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.341382 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.227 local terms energy: -110.872742 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -186.638874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.638874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.638874 (E_RNA) where: Base-Base interactions energy: -101.407 where: short stacking energy: -61.540 Base-Backbone interact. energy: 0.693 local terms energy: -85.924950 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -9.359 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -200.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624414 (E_RNA) where: Base-Base interactions energy: -111.925 where: short stacking energy: -49.441 Base-Backbone interact. energy: 0.203 local terms energy: -88.902824 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -484.334395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.334395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334395 (E_RNA) where: Base-Base interactions energy: -338.916 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.402 local terms energy: -145.016364 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -477.102141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.102141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102141 (E_RNA) where: Base-Base interactions energy: -332.446 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.674 local terms energy: -143.982651 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -42.959 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -469.799523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799523 (E_RNA) where: Base-Base interactions energy: -321.843 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.047 local terms energy: -147.909401 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -43.173 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -426.939570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.939570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.939570 (E_RNA) where: Base-Base interactions energy: -287.953 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.037 local terms energy: -138.949831 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -36.977 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -423.393388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.393388 (E_RNA) where: Base-Base interactions energy: -294.375 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.021 local terms energy: -128.998217 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -407.370692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.370692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.370692 (E_RNA) where: Base-Base interactions energy: -279.972 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.237 local terms energy: -127.162285 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.997 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -372.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725594 (E_RNA) where: Base-Base interactions energy: -263.402 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.183 local terms energy: -109.141121 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -204.573255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.573255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.573255 (E_RNA) where: Base-Base interactions energy: -119.459 where: short stacking energy: -73.319 Base-Backbone interact. energy: -0.090 local terms energy: -85.024001 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -198.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.321595 (E_RNA) where: Base-Base interactions energy: -106.804 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.099 local terms energy: -91.418921 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -185.341865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.341865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.341865 (E_RNA) where: Base-Base interactions energy: -91.638 where: short stacking energy: -61.129 Base-Backbone interact. energy: -0.403 local terms energy: -93.300385 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -480.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.756886 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -133.701 Base-Backbone interact. energy: 0.719 local terms energy: -144.766428 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.485 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -476.722053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.722053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.722053 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.510 local terms energy: -154.583057 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -453.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889990 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.395 local terms energy: -142.179144 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -444.048604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.048604 (E_RNA) where: Base-Base interactions energy: -301.119 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.113 local terms energy: -142.815826 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -418.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450142 (E_RNA) where: Base-Base interactions energy: -283.150 where: short stacking energy: -125.734 Base-Backbone interact. energy: -0.177 local terms energy: -135.123449 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -34.764 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -405.747408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.747408 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.098 local terms energy: -137.231901 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -351.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787498 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -94.581 Base-Backbone interact. energy: -1.421 local terms energy: -121.622389 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -239.741677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.741677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.741677 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.929 local terms energy: -96.504934 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -12.391 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -149.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.658514 (E_RNA) where: Base-Base interactions energy: -63.956 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.500 local terms energy: -85.202788 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -7.006 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -173.467789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.467789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.467789 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.311 local terms energy: -83.392964 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -5.687 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: 408 Temperature: 0.900000 Total energy: -492.498269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498269 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.238 local terms energy: -150.340173 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -473.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.542868 (E_RNA) where: Base-Base interactions energy: -335.446 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.139 local terms energy: -138.235069 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.995 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -454.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.380681 (E_RNA) where: Base-Base interactions energy: -321.844 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.507 local terms energy: -132.029721 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -437.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.294345 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.538 local terms energy: -133.884532 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -420.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.933526 (E_RNA) where: Base-Base interactions energy: -283.513 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.023 local terms energy: -137.397549 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -421.078958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.078958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.078958 (E_RNA) where: Base-Base interactions energy: -278.382 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.123 local terms energy: -142.573062 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -343.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896271 (E_RNA) where: Base-Base interactions energy: -228.145 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.784 local terms energy: -114.967741 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -18.306 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -249.270365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.270365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.270365 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.852 local terms energy: -96.970218 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -135.934044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.934044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.934044 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -43.686 Base-Backbone interact. energy: -0.416 local terms energy: -86.150265 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -0.939 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -127.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921577 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -50.945 Base-Backbone interact. energy: -0.939 local terms energy: -71.303227 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -494.235683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235683 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -134.658 Base-Backbone interact. energy: 2.456 local terms energy: -156.765976 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.770 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -467.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461154 (E_RNA) where: Base-Base interactions energy: -328.145 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.925 local terms energy: -138.391356 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -461.348940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348940 (E_RNA) where: Base-Base interactions energy: -317.167 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.158 local terms energy: -144.023605 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -441.712176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.712176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.712176 (E_RNA) where: Base-Base interactions energy: -305.245 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.036 local terms energy: -136.431807 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -410.259424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.259424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259424 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.353 local terms energy: -134.255914 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.279 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -417.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243039 (E_RNA) where: Base-Base interactions energy: -282.060 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.408 local terms energy: -134.775028 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -42.399 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -330.691581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691581 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -95.362 Base-Backbone interact. energy: 1.179 local terms energy: -110.415502 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -277.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.131267 (E_RNA) where: Base-Base interactions energy: -177.735 where: short stacking energy: -84.368 Base-Backbone interact. energy: 0.772 local terms energy: -100.168196 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -134.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.719695 (E_RNA) where: Base-Base interactions energy: -61.201 where: short stacking energy: -40.574 Base-Backbone interact. energy: -1.317 local terms energy: -72.201517 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -124.816458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.816458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.816458 (E_RNA) where: Base-Base interactions energy: -47.455 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.290 local terms energy: -77.071006 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: 2.035 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -479.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.920397 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -141.324 Base-Backbone interact. energy: -1.062 local terms energy: -148.344700 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -458.898894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.898894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.898894 (E_RNA) where: Base-Base interactions energy: -316.556 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.244 local terms energy: -142.098605 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -468.864101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.864101 (E_RNA) where: Base-Base interactions energy: -327.895 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.983 local terms energy: -139.986620 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -441.437896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.437896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437896 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -124.933 Base-Backbone interact. energy: 0.633 local terms energy: -133.008729 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -409.987474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.987474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.987474 (E_RNA) where: Base-Base interactions energy: -285.657 where: short stacking energy: -119.938 Base-Backbone interact. energy: 0.104 local terms energy: -124.434114 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -399.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.598191 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -127.068 Base-Backbone interact. energy: -0.107 local terms energy: -129.910041 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -343.699545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.699545 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.287 local terms energy: -112.032969 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -285.828667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.828667 (E_RNA) where: Base-Base interactions energy: -172.994 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.752 local terms energy: -112.082339 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -141.863865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.863865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.863865 (E_RNA) where: Base-Base interactions energy: -53.395 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.073 local terms energy: -88.395799 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -1.312 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -135.900821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.900821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.900821 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.620 local terms energy: -77.091407 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -15.174 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -484.723444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.723444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.723444 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -138.033 Base-Backbone interact. energy: -1.113 local terms energy: -149.928472 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -464.974788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974788 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.715 local terms energy: -137.837406 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -454.652414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.652414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.652414 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.097 local terms energy: -141.940487 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.909 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: 411 Temperature: 1.050000 Total energy: -431.954522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.954522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.954522 (E_RNA) where: Base-Base interactions energy: -295.957 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.066 local terms energy: -135.931056 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -34.739 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -392.552043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.552043 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.686 local terms energy: -127.698851 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -385.564194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564194 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -110.479 Base-Backbone interact. energy: -1.082 local terms energy: -122.237056 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -31.013 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -345.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.297476 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.305 local terms energy: -107.621891 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -304.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.298542 (E_RNA) where: Base-Base interactions energy: -187.798 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.320 local terms energy: -116.180976 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -21.702 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -149.241939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241939 (E_RNA) where: Base-Base interactions energy: -66.863 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.497 local terms energy: -81.881900 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -121.551950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.551950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.551950 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.371 local terms energy: -85.865622 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -477.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.965127 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.270 local terms energy: -148.432931 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.077 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: 412 Temperature: 0.950000 Total energy: -475.403313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.403313 (E_RNA) where: Base-Base interactions energy: -325.890 where: short stacking energy: -131.747 Base-Backbone interact. energy: -0.570 local terms energy: -148.943090 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -34.172 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -439.364619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.364619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.364619 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.907 local terms energy: -128.459003 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -420.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.158411 (E_RNA) where: Base-Base interactions energy: -278.637 where: short stacking energy: -125.703 Base-Backbone interact. energy: -0.597 local terms energy: -140.924228 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.261 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -392.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355289 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.051 local terms energy: -141.031690 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -394.915957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.915957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.915957 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.652 local terms energy: -124.516656 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -312.132862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132862 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -81.521 Base-Backbone interact. energy: 0.080 local terms energy: -106.773559 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -15.708 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -335.255698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.255698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255698 (E_RNA) where: Base-Base interactions energy: -232.639 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.507 local terms energy: -102.109611 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -144.746767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746767 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -36.135 Base-Backbone interact. energy: -0.381 local terms energy: -89.434757 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -134.602715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.602715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.602715 (E_RNA) where: Base-Base interactions energy: -54.615 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.188 local terms energy: -79.799082 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -485.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977031 (E_RNA) where: Base-Base interactions energy: -332.638 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.354 local terms energy: -152.984661 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -478.309294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.309294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309294 (E_RNA) where: Base-Base interactions energy: -325.066 where: short stacking energy: -133.185 Base-Backbone interact. energy: -1.299 local terms energy: -151.944210 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -443.535958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.535958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.535958 (E_RNA) where: Base-Base interactions energy: -310.675 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.656 local terms energy: -132.204982 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -425.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452062 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.369 local terms energy: -139.403214 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -384.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.177057 (E_RNA) where: Base-Base interactions energy: -253.761 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.687 local terms energy: -129.728899 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -36.165 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -389.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.334393 (E_RNA) where: Base-Base interactions energy: -263.932 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.855 local terms energy: -124.547545 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -321.927925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.927925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927925 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -81.840 Base-Backbone interact. energy: -1.684 local terms energy: -112.932815 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -325.767998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767998 (E_RNA) where: Base-Base interactions energy: -220.366 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.574 local terms energy: -104.827842 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -13.958 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: 413 Temperature: 1.300000 Total energy: -125.178519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178519 (E_RNA) where: Base-Base interactions energy: -46.836 where: short stacking energy: -41.863 Base-Backbone interact. energy: -0.429 local terms energy: -77.913692 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: 4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -122.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.396335 (E_RNA) where: Base-Base interactions energy: -47.367 where: short stacking energy: -43.797 Base-Backbone interact. energy: 2.748 local terms energy: -77.777018 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -490.840507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840507 (E_RNA) where: Base-Base interactions energy: -347.850 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.911 local terms energy: -142.079277 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -474.612328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.612328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.612328 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -139.923 Base-Backbone interact. energy: -1.181 local terms energy: -151.682123 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -39.381 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -457.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748363 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.349 local terms energy: -138.322830 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.880 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -432.550889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.550889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.550889 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.008 local terms energy: -138.647589 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -409.198243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.198243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.198243 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -128.785 Base-Backbone interact. energy: -1.190 local terms energy: -133.697902 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.508 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -360.454812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.454812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.454812 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -100.145 Base-Backbone interact. energy: -1.265 local terms energy: -126.841004 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -34.840 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -335.696580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.696580 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -85.168 Base-Backbone interact. energy: -1.120 local terms energy: -104.160862 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -9.450 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -277.610895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.610895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610895 (E_RNA) where: Base-Base interactions energy: -170.897 where: short stacking energy: -81.386 Base-Backbone interact. energy: 0.427 local terms energy: -107.140614 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -17.633 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -133.221009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.221009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221009 (E_RNA) where: Base-Base interactions energy: -57.010 where: short stacking energy: -52.401 Base-Backbone interact. energy: 1.435 local terms energy: -77.645876 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -125.515609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.515609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.515609 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -26.846 Base-Backbone interact. energy: -3.447 local terms energy: -65.561066 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -483.818837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818837 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -138.651 Base-Backbone interact. energy: 0.448 local terms energy: -140.795525 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -34.431 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: 415 Temperature: 0.950000 Total energy: -488.596304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596304 (E_RNA) where: Base-Base interactions energy: -329.606 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.872 local terms energy: -158.118842 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -446.192287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.192287 (E_RNA) where: Base-Base interactions energy: -302.310 where: short stacking energy: -125.778 Base-Backbone interact. energy: -1.535 local terms energy: -142.346842 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -429.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.849412 (E_RNA) where: Base-Base interactions energy: -283.582 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.049 local terms energy: -146.219136 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -415.763179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.763179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.763179 (E_RNA) where: Base-Base interactions energy: -276.998 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.220 local terms energy: -138.545212 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.513 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -363.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.927393 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.130 local terms energy: -125.199902 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -30.837 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -363.793457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793457 (E_RNA) where: Base-Base interactions energy: -233.788 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.717 local terms energy: -129.288250 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -281.050711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.050711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.050711 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -77.421 Base-Backbone interact. energy: -1.176 local terms energy: -100.708574 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -127.504561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.504561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.504561 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.335 local terms energy: -85.539211 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -3.468 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -136.085601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.085601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.085601 (E_RNA) where: Base-Base interactions energy: -54.464 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.304 local terms energy: -81.317702 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.258 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -491.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104395 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.535 local terms energy: -152.410287 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -477.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913806 (E_RNA) where: Base-Base interactions energy: -334.007 where: short stacking energy: -128.445 Base-Backbone interact. energy: 0.031 local terms energy: -143.937258 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.813 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -432.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776238 (E_RNA) where: Base-Base interactions energy: -301.915 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.213 local terms energy: -130.647986 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -36.252 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -462.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.049253 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.126 local terms energy: -145.136772 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -415.755932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.755932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.755932 (E_RNA) where: Base-Base interactions energy: -286.587 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.564 local terms energy: -128.605280 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.864 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -341.750369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.750369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750369 (E_RNA) where: Base-Base interactions energy: -216.912 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.314 local terms energy: -124.523987 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -27.612 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -289.294412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294412 (E_RNA) where: Base-Base interactions energy: -175.394 where: short stacking energy: -89.345 Base-Backbone interact. energy: -0.120 local terms energy: -113.780319 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -20.514 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -325.181675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.181675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.181675 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.225 local terms energy: -103.490351 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -191.950159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.950159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.950159 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.425 local terms energy: -87.348977 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -153.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.760477 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.384 local terms energy: -88.715473 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: 0.156 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -484.088328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088328 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.557 local terms energy: -147.574765 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -470.527326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.527326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527326 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.659 local terms energy: -136.630262 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -34.415 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -438.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379921 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.107 local terms energy: -134.710491 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -35.654 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -440.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.764306 (E_RNA) where: Base-Base interactions energy: -306.276 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.653 local terms energy: -133.835368 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.963 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -411.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.661664 (E_RNA) where: Base-Base interactions energy: -281.874 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.305 local terms energy: -129.482560 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -30.580 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -348.457052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.457052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.457052 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -104.574 Base-Backbone interact. energy: -1.044 local terms energy: -126.119443 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -31.273 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -277.799339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.799339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799339 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.381 local terms energy: -97.936760 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -296.318240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.318240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318240 (E_RNA) where: Base-Base interactions energy: -212.130 where: short stacking energy: -73.132 Base-Backbone interact. energy: -1.351 local terms energy: -82.836619 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -171.649498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.649498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.649498 (E_RNA) where: Base-Base interactions energy: -72.286 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.331 local terms energy: -99.032290 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -115.115185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115185 (E_RNA) where: Base-Base interactions energy: -42.511 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.207 local terms energy: -72.396591 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -488.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.042417 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.381 local terms energy: -156.446016 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.417 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -473.912932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.912932 (E_RNA) where: Base-Base interactions energy: -330.260 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.318 local terms energy: -143.335549 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -436.080579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080579 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -134.862 Base-Backbone interact. energy: 1.556 local terms energy: -140.597678 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.091 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -424.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.563429 (E_RNA) where: Base-Base interactions energy: -283.582 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.017 local terms energy: -140.964433 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -397.003591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.003591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.003591 (E_RNA) where: Base-Base interactions energy: -266.315 where: short stacking energy: -110.047 Base-Backbone interact. energy: -1.652 local terms energy: -129.037335 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -28.360 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -340.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980917 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -112.300 Base-Backbone interact. energy: -1.103 local terms energy: -118.840505 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -21.243 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -316.023017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.023017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.023017 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.579 local terms energy: -101.383881 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -303.400346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.400346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.400346 (E_RNA) where: Base-Base interactions energy: -197.492 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.198 local terms energy: -105.710471 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -132.915012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.915012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.915012 (E_RNA) where: Base-Base interactions energy: -46.187 where: short stacking energy: -43.272 Base-Backbone interact. energy: -0.096 local terms energy: -86.632492 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: 0.537 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: 418 Temperature: 1.350000 Total energy: -147.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729796 (E_RNA) where: Base-Base interactions energy: -53.231 where: short stacking energy: -51.995 Base-Backbone interact. energy: -0.702 local terms energy: -93.796520 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -485.350656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.350656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350656 (E_RNA) where: Base-Base interactions energy: -333.414 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.537 local terms energy: -151.399751 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.274 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: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -468.754046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.754046 (E_RNA) where: Base-Base interactions energy: -327.940 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.891 local terms energy: -139.923724 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -36.477 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -461.578722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.578722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.578722 (E_RNA) where: Base-Base interactions energy: -322.409 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.487 local terms energy: -138.683590 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.836 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -444.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.501071 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.156 local terms energy: -135.565004 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -41.011 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -384.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.462423 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.427 local terms energy: -137.417054 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -343.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.084405 (E_RNA) where: Base-Base interactions energy: -209.481 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.006 local terms energy: -133.597130 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -22.341 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -316.569759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.569759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.569759 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.793 local terms energy: -112.756883 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -21.822 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -262.312215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.312215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.312215 (E_RNA) where: Base-Base interactions energy: -165.106 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.039 local terms energy: -97.166820 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -13.605 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -144.118400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.118400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.118400 (E_RNA) where: Base-Base interactions energy: -55.521 where: short stacking energy: -42.424 Base-Backbone interact. energy: -1.964 local terms energy: -86.633332 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -149.758416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.758416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.758416 (E_RNA) where: Base-Base interactions energy: -81.818 where: short stacking energy: -28.972 Base-Backbone interact. energy: -1.115 local terms energy: -66.825362 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: 6.921 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -485.657144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.657144 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -141.281 Base-Backbone interact. energy: 1.153 local terms energy: -153.264316 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -465.963048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963048 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.371 local terms energy: -134.980723 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -465.614129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.614129 (E_RNA) where: Base-Base interactions energy: -320.991 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.159 local terms energy: -144.464231 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -38.787 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -441.368644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.368644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.368644 (E_RNA) where: Base-Base interactions energy: -294.582 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.638 local terms energy: -146.149043 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -355.938782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938782 (E_RNA) where: Base-Base interactions energy: -218.831 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.468 local terms energy: -136.639540 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -34.516 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -369.130643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130643 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.223 local terms energy: -111.502965 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -321.987187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987187 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -95.328 Base-Backbone interact. energy: -1.096 local terms energy: -117.362081 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -276.862067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.862067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.862067 (E_RNA) where: Base-Base interactions energy: -182.219 where: short stacking energy: -80.100 Base-Backbone interact. energy: 1.701 local terms energy: -96.344318 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -195.727797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.727797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.727797 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -51.930 Base-Backbone interact. energy: -1.419 local terms energy: -99.295923 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -4.016 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -116.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.993906 (E_RNA) where: Base-Base interactions energy: -41.606 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.380 local terms energy: -75.007206 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -490.819418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819418 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.876 local terms energy: -157.497107 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -463.597541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.597541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.597541 (E_RNA) where: Base-Base interactions energy: -331.350 where: short stacking energy: -134.199 Base-Backbone interact. energy: 2.848 local terms energy: -135.096322 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -33.917 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -459.219958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.219958 (E_RNA) where: Base-Base interactions energy: -313.674 where: short stacking energy: -144.305 Base-Backbone interact. energy: -1.466 local terms energy: -144.080641 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -433.854055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.854055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.854055 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.018 local terms energy: -139.743837 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -356.748584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.748584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748584 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.454 local terms energy: -127.657925 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -393.323646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323646 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.767 local terms energy: -129.055228 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -321.809444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.809444 (E_RNA) where: Base-Base interactions energy: -213.314 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.825 local terms energy: -107.670315 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -252.361283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.361283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.361283 (E_RNA) where: Base-Base interactions energy: -163.353 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.700 local terms energy: -88.308207 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -191.220975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.220975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.220975 (E_RNA) where: Base-Base interactions energy: -109.356 where: short stacking energy: -65.301 Base-Backbone interact. energy: 0.297 local terms energy: -82.162195 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -9.194 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -123.926169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.926169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.926169 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -19.429 Base-Backbone interact. energy: -1.036 local terms energy: -75.409710 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: 9.018 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -477.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.904401 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.321 local terms energy: -138.731795 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -34.584 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -481.014794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014794 (E_RNA) where: Base-Base interactions energy: -337.043 where: short stacking energy: -144.068 Base-Backbone interact. energy: 0.490 local terms energy: -144.461486 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -445.395317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.395317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.395317 (E_RNA) where: Base-Base interactions energy: -298.731 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.033 local terms energy: -146.631513 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.168 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -433.118145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.118145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.118145 (E_RNA) where: Base-Base interactions energy: -306.259 where: short stacking energy: -142.483 Base-Backbone interact. energy: 1.011 local terms energy: -127.870125 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -401.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783130 (E_RNA) where: Base-Base interactions energy: -266.257 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.013 local terms energy: -135.513210 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -29.673 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -335.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.175523 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.697 local terms energy: -117.128894 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -27.959 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -350.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.161578 (E_RNA) where: Base-Base interactions energy: -224.892 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.963 local terms energy: -124.306280 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -260.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.837614 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -80.352 Base-Backbone interact. energy: 0.275 local terms energy: -98.825979 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -178.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.770669 (E_RNA) where: Base-Base interactions energy: -104.769 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.289 local terms energy: -73.712770 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: 6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -139.963136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.963136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.963136 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -43.103 Base-Backbone interact. energy: -1.082 local terms energy: -89.722323 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -475.436271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436271 (E_RNA) where: Base-Base interactions energy: -331.440 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.307 local terms energy: -143.689240 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.275 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -478.132557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132557 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.129 local terms energy: -140.477971 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -37.446 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -443.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.909206 (E_RNA) where: Base-Base interactions energy: -293.623 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.018 local terms energy: -150.267503 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -421.109115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.109115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.109115 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -133.657 Base-Backbone interact. energy: 0.194 local terms energy: -131.716885 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -397.743974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743974 (E_RNA) where: Base-Base interactions energy: -282.135 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.558 local terms energy: -115.050727 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -369.491018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.491018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491018 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.209 local terms energy: -114.609775 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -23.437 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -327.120262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.120262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.120262 (E_RNA) where: Base-Base interactions energy: -208.922 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.601 local terms energy: -117.597176 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -270.752480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.752480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.752480 (E_RNA) where: Base-Base interactions energy: -149.236 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.479 local terms energy: -121.037173 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.739 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -142.536781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.536781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.536781 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -42.873 Base-Backbone interact. energy: -1.013 local terms energy: -97.139973 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: 0.427 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -138.411071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.411071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.411071 (E_RNA) where: Base-Base interactions energy: -51.888 where: short stacking energy: -37.565 Base-Backbone interact. energy: -0.375 local terms energy: -86.147908 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -481.936438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936438 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.116 local terms energy: -140.787597 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -477.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083781 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -139.206 Base-Backbone interact. energy: 0.629 local terms energy: -142.491287 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -447.313355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.313355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313355 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.231 local terms energy: -143.426764 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -436.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.100380 (E_RNA) where: Base-Base interactions energy: -317.540 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.074 local terms energy: -118.486528 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -404.275878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.275878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.275878 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.111 local terms energy: -126.682975 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -383.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.999091 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -103.141 Base-Backbone interact. energy: 2.071 local terms energy: -125.642618 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -267.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.577796 (E_RNA) where: Base-Base interactions energy: -156.209 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.140 local terms energy: -111.229122 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -305.159275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.159275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.159275 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.634 local terms energy: -104.151171 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -20.049 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -149.666391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.666391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.666391 (E_RNA) where: Base-Base interactions energy: -71.814 where: short stacking energy: -49.488 Base-Backbone interact. energy: 0.483 local terms energy: -78.335619 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.800440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.800440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.800440 (E_RNA) where: Base-Base interactions energy: -59.053 where: short stacking energy: -28.995 Base-Backbone interact. energy: -1.289 local terms energy: -69.458501 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: 4.112 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -484.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385872 (E_RNA) where: Base-Base interactions energy: -340.215 where: short stacking energy: -142.415 Base-Backbone interact. energy: -1.001 local terms energy: -143.169929 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.675 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -450.750673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750673 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.057 local terms energy: -140.443989 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -461.743313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.743313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.743313 (E_RNA) where: Base-Base interactions energy: -328.694 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.206 local terms energy: -132.843178 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -442.664140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.664140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.664140 (E_RNA) where: Base-Base interactions energy: -294.388 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.015 local terms energy: -148.261703 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -391.738577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.738577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.738577 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.129 local terms energy: -118.669001 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -393.988341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.988341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.988341 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.273 local terms energy: -133.034610 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.554 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -296.492630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.492630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.492630 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.427 local terms energy: -104.306828 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -355.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867893 (E_RNA) where: Base-Base interactions energy: -242.161 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.363 local terms energy: -113.344331 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -152.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413481 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -55.085 Base-Backbone interact. energy: -0.305 local terms energy: -96.094725 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -5.783 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -178.714216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.714216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714216 (E_RNA) where: Base-Base interactions energy: -110.811 where: short stacking energy: -54.572 Base-Backbone interact. energy: 2.361 local terms energy: -70.264371 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -8.600 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -483.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.872653 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.257 local terms energy: -147.999955 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -458.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.639675 (E_RNA) where: Base-Base interactions energy: -314.964 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.145 local terms energy: -143.530953 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -37.778 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: 426 Temperature: 1.000000 Total energy: -469.070894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.070894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.070894 (E_RNA) where: Base-Base interactions energy: -323.815 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.383 local terms energy: -144.872619 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.917 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: 426 Temperature: 1.050000 Total energy: -444.522914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.522914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.522914 (E_RNA) where: Base-Base interactions energy: -290.790 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.102 local terms energy: -153.631329 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -375.168838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168838 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.228 local terms energy: -126.394447 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -379.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.224805 (E_RNA) where: Base-Base interactions energy: -267.749 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.670 local terms energy: -110.806355 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -340.196398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.196398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196398 (E_RNA) where: Base-Base interactions energy: -214.071 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.024 local terms energy: -126.100758 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -24.696 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -296.165947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.165947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.165947 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.990 local terms energy: -105.551556 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.514 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -208.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.330487 (E_RNA) where: Base-Base interactions energy: -119.443 where: short stacking energy: -72.164 Base-Backbone interact. energy: -0.318 local terms energy: -88.569355 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -14.741 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -134.633125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.633125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633125 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.017 local terms energy: -84.412389 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -486.168643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.168643 (E_RNA) where: Base-Base interactions energy: -341.713 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.028 local terms energy: -144.427820 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.960 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -472.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.473027 (E_RNA) where: Base-Base interactions energy: -328.760 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.786 local terms energy: -142.926917 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -452.419915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.419915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.419915 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.408 local terms energy: -136.451179 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -429.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989659 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.006 local terms energy: -141.581487 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -367.740517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740517 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.501 local terms energy: -113.431890 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -23.212 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -377.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.988654 (E_RNA) where: Base-Base interactions energy: -254.469 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.255 local terms energy: -123.264831 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -32.056 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -313.544440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.544440 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.298 local terms energy: -116.699787 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -286.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.391096 (E_RNA) where: Base-Base interactions energy: -175.980 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.323 local terms energy: -110.088001 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -245.599369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599369 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -58.457 Base-Backbone interact. energy: -1.050 local terms energy: -104.013907 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -134.726132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.726132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.726132 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -33.776 Base-Backbone interact. energy: -0.345 local terms energy: -88.290450 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -493.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866516 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -146.559 Base-Backbone interact. energy: 0.424 local terms energy: -146.722725 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.696 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -463.521871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521871 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.761 local terms energy: -134.227699 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -444.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.348501 (E_RNA) where: Base-Base interactions energy: -308.186 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.141 local terms energy: -136.021882 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.499 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -436.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.628737 (E_RNA) where: Base-Base interactions energy: -303.684 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.141 local terms energy: -132.802991 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -388.066027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066027 (E_RNA) where: Base-Base interactions energy: -262.112 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.141 local terms energy: -125.813120 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -350.238002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238002 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -109.117 Base-Backbone interact. energy: 0.580 local terms energy: -101.885727 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -20.530 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -311.823483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.823483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.823483 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.299 local terms energy: -113.062510 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -279.071599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.071599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071599 (E_RNA) where: Base-Base interactions energy: -182.964 where: short stacking energy: -78.147 Base-Backbone interact. energy: -1.083 local terms energy: -95.024175 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -18.066 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -209.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.490200 (E_RNA) where: Base-Base interactions energy: -127.521 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.024 local terms energy: -81.945224 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.284 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -128.761538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.761538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.761538 (E_RNA) where: Base-Base interactions energy: -46.348 where: short stacking energy: -44.174 Base-Backbone interact. energy: -1.131 local terms energy: -81.282081 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -11.544 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -481.379878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.379878 (E_RNA) where: Base-Base interactions energy: -336.222 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.505 local terms energy: -144.652949 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.598 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -467.862408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862408 (E_RNA) where: Base-Base interactions energy: -322.330 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.168 local terms energy: -145.365079 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -476.449096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449096 (E_RNA) where: Base-Base interactions energy: -331.625 where: short stacking energy: -145.464 Base-Backbone interact. energy: -0.147 local terms energy: -144.677814 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.323 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -417.977856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.977856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.977856 (E_RNA) where: Base-Base interactions energy: -277.929 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.138 local terms energy: -139.910692 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -372.183858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183858 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -113.797 Base-Backbone interact. energy: 0.416 local terms energy: -117.129659 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -19.438 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -319.771989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.771989 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -96.663 Base-Backbone interact. energy: -1.559 local terms energy: -120.234815 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -380.935422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.935422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.935422 (E_RNA) where: Base-Base interactions energy: -256.474 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.221 local terms energy: -124.240503 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -245.033211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.033211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.033211 (E_RNA) where: Base-Base interactions energy: -134.733 where: short stacking energy: -74.462 Base-Backbone interact. energy: -0.696 local terms energy: -109.604003 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -16.191 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -159.193531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.193531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.193531 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.166 local terms energy: -92.026711 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -13.390 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -123.060606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.060606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.060606 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -37.102 Base-Backbone interact. energy: 0.017 local terms energy: -84.415588 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.335 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -493.147834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147834 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -143.794 Base-Backbone interact. energy: 1.357 local terms energy: -144.709275 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -42.674 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -470.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970262 (E_RNA) where: Base-Base interactions energy: -318.183 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.533 local terms energy: -152.254043 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -465.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.398443 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -135.697 Base-Backbone interact. energy: 0.948 local terms energy: -140.391116 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -428.950657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.950657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950657 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.338 local terms energy: -137.430598 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -389.869814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.869814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.869814 (E_RNA) where: Base-Base interactions energy: -254.705 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.124 local terms energy: -135.041295 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -355.498910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.498910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.498910 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.260 local terms energy: -116.395068 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -374.451269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.451269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.451269 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.430 local terms energy: -119.026932 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -29.325 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -225.448668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.448668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.448668 (E_RNA) where: Base-Base interactions energy: -123.975 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.055 local terms energy: -101.418150 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -15.051 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -139.810324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.810324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.810324 (E_RNA) where: Base-Base interactions energy: -51.947 where: short stacking energy: -45.694 Base-Backbone interact. energy: 0.175 local terms energy: -88.038379 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -139.437977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.437977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.437977 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.595 local terms energy: -89.427122 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -499.109554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.109554 (E_RNA) where: Base-Base interactions energy: -346.889 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.640 local terms energy: -151.580886 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -465.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541718 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.716 local terms energy: -147.615726 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.353 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -457.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.204251 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -133.007 Base-Backbone interact. energy: 0.582 local terms energy: -137.516896 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -432.089628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.089628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.089628 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.012 local terms energy: -132.427860 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -42.226 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -390.487075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.487075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487075 (E_RNA) where: Base-Base interactions energy: -266.999 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.107 local terms energy: -123.380849 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -412.645278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.645278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.645278 (E_RNA) where: Base-Base interactions energy: -274.743 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.569 local terms energy: -137.333469 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -29.568 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: 431 Temperature: 1.200000 Total energy: -356.549210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.549210 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -98.605 Base-Backbone interact. energy: -1.656 local terms energy: -117.683724 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -240.506332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506332 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.275 local terms energy: -102.503003 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -16.471 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -134.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372002 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -35.227 Base-Backbone interact. energy: 0.122 local terms energy: -79.715371 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: 3.188 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -118.767215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.767215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.767215 (E_RNA) where: Base-Base interactions energy: -39.667 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.377 local terms energy: -78.723285 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: 8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -489.049920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049920 (E_RNA) where: Base-Base interactions energy: -345.413 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.704 local terms energy: -142.932998 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -42.815 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -467.529080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.529080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529080 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.624 local terms energy: -142.502497 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -42.136 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: 432 Temperature: 1.000000 Total energy: -468.520704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520704 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -136.807 Base-Backbone interact. energy: 0.930 local terms energy: -132.038133 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -431.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.643460 (E_RNA) where: Base-Base interactions energy: -290.817 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.056 local terms energy: -140.770101 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.852 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: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -383.971783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.971783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.971783 (E_RNA) where: Base-Base interactions energy: -262.827 where: short stacking energy: -113.909 Base-Backbone interact. energy: 2.536 local terms energy: -123.680186 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -377.840623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840623 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -115.596 Base-Backbone interact. energy: 0.487 local terms energy: -122.789437 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -31.418 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -339.526441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526441 (E_RNA) where: Base-Base interactions energy: -215.328 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.312 local terms energy: -123.886558 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -29.165 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -246.859494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859494 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.621 local terms energy: -90.471073 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -17.449 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -141.793856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.793856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793856 (E_RNA) where: Base-Base interactions energy: -56.113 where: short stacking energy: -37.936 Base-Backbone interact. energy: -1.126 local terms energy: -84.554972 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: 0.736 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -132.808103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.808103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.808103 (E_RNA) where: Base-Base interactions energy: -41.792 where: short stacking energy: -41.626 Base-Backbone interact. energy: -1.879 local terms energy: -89.137054 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -485.410499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.410499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.410499 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.510 local terms energy: -156.279830 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 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: -333.067 where: short stacking energy: -139.758 Base-Backbone interact. energy: -1.575 local terms energy: -134.940976 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.836 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -471.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.606273 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.913 local terms energy: -148.851936 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -39.813 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -435.536086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.536086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.536086 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.494 local terms energy: -143.820744 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -399.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.326972 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.105 local terms energy: -130.691879 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -375.283271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.283271 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.607 local terms energy: -125.390584 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -335.213897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.213897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.213897 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.351 local terms energy: -110.745626 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -26.806 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -231.328566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.328566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328566 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.585 local terms energy: -83.466770 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -10.720 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -132.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.782759 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -46.782 Base-Backbone interact. energy: -1.909 local terms energy: -78.524678 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -2.891 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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -133.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.360748 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -42.934 Base-Backbone interact. energy: 0.038 local terms energy: -80.513398 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -0.405 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -485.907914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907914 (E_RNA) where: Base-Base interactions energy: -336.803 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.708 local terms energy: -148.396386 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -474.360218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.360218 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.735 local terms energy: -144.521502 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -36.926 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -452.759933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.759933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759933 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.169 local terms energy: -141.013226 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -41.392 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -425.516106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.516106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.516106 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.090 local terms energy: -137.798243 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.820 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -397.482370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.482370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.482370 (E_RNA) where: Base-Base interactions energy: -264.989 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.167 local terms energy: -132.325831 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -388.677995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.677995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.677995 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.166 local terms energy: -127.827828 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -338.116476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.116476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.116476 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.020 local terms energy: -117.959646 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -241.062056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.062056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.062056 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.739 local terms energy: -85.123194 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -9.021 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -138.644956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.644956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.644956 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -45.074 Base-Backbone interact. energy: 2.552 local terms energy: -90.961371 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -3.926 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -129.450112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.450112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.450112 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -39.759 Base-Backbone interact. energy: -0.271 local terms energy: -85.281435 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -486.619542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619542 (E_RNA) where: Base-Base interactions energy: -341.927 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.349 local terms energy: -144.343275 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.186 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -476.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.990473 (E_RNA) where: Base-Base interactions energy: -331.477 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.831 local terms energy: -144.682606 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -456.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.765800 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.726 local terms energy: -144.406483 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.351 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -427.031095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.031095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.031095 (E_RNA) where: Base-Base interactions energy: -298.111 where: short stacking energy: -127.205 Base-Backbone interact. energy: 0.866 local terms energy: -129.786220 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -403.557605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.557605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.557605 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.486 local terms energy: -131.602897 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -390.283543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.283543 (E_RNA) where: Base-Base interactions energy: -258.556 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.350 local terms energy: -131.378109 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.837 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -327.841442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841442 (E_RNA) where: Base-Base interactions energy: -212.651 where: short stacking energy: -96.983 Base-Backbone interact. energy: -1.266 local terms energy: -113.924691 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -237.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220469 (E_RNA) where: Base-Base interactions energy: -127.683 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.173 local terms energy: -109.364390 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -12.867 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -150.880541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.880541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.880541 (E_RNA) where: Base-Base interactions energy: -55.504 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.831 local terms energy: -94.544686 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -130.631431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.631431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631431 (E_RNA) where: Base-Base interactions energy: -48.676 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.964 local terms energy: -80.991335 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -8.082 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -483.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.107667 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.962 local terms energy: -147.237561 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -476.421886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421886 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -142.094 Base-Backbone interact. energy: 2.256 local terms energy: -141.430752 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -452.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388361 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.011 local terms energy: -148.357736 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -434.785909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.785909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.785909 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.613 local terms energy: -144.233810 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -43.853 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -394.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973985 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -112.300 Base-Backbone interact. energy: 2.443 local terms energy: -138.315245 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -34.958 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -373.442277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.442277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.442277 (E_RNA) where: Base-Base interactions energy: -254.045 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.132 local terms energy: -119.265168 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -342.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.215064 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.392 local terms energy: -114.942031 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -30.148 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -274.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722401 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.884 local terms energy: -113.721459 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -134.286418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.286418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.286418 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.247 local terms energy: -77.635669 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -132.174892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.174892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.174892 (E_RNA) where: Base-Base interactions energy: -47.484 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.249 local terms energy: -84.442222 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -5.435 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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -481.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.411712 (E_RNA) where: Base-Base interactions energy: -343.260 where: short stacking energy: -131.828 Base-Backbone interact. energy: 4.059 local terms energy: -142.210926 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -476.872909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872909 (E_RNA) where: Base-Base interactions energy: -325.867 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.037 local terms energy: -150.968915 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -42.581 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -471.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990986 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.430 local terms energy: -148.508903 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -421.542825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.542825 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -135.154 Base-Backbone interact. energy: 2.676 local terms energy: -139.873928 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -417.831413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.831413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.831413 (E_RNA) where: Base-Base interactions energy: -281.467 where: short stacking energy: -125.010 Base-Backbone interact. energy: -1.057 local terms energy: -135.307269 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -353.547003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547003 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -112.645 Base-Backbone interact. energy: 1.974 local terms energy: -110.777645 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -23.035 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -385.779365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.779365 (E_RNA) where: Base-Base interactions energy: -271.728 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.170 local terms energy: -113.881278 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -227.868692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.868692 (E_RNA) where: Base-Base interactions energy: -123.335 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.131 local terms energy: -104.401855 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -156.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.202003 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.232 local terms energy: -79.186278 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -13.686 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -137.291453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.291453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.291453 (E_RNA) where: Base-Base interactions energy: -48.983 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.506 local terms energy: -87.802036 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -0.748 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -476.262971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.262971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.262971 (E_RNA) where: Base-Base interactions energy: -330.183 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.641 local terms energy: -145.438441 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.863 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -464.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.577173 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.482 local terms energy: -143.310873 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -467.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.241883 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.501 local terms energy: -136.114588 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -423.724102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724102 (E_RNA) where: Base-Base interactions energy: -288.723 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.024 local terms energy: -134.977921 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.691 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -424.473120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.473120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.473120 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -128.397 Base-Backbone interact. energy: -1.138 local terms energy: -138.054803 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -34.602 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -342.590925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590925 (E_RNA) where: Base-Base interactions energy: -222.736 where: short stacking energy: -94.847 Base-Backbone interact. energy: 1.160 local terms energy: -121.014146 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -405.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737374 (E_RNA) where: Base-Base interactions energy: -272.416 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.101 local terms energy: -133.220136 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.094 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -297.705118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.705118 (E_RNA) where: Base-Base interactions energy: -181.227 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.606 local terms energy: -115.872659 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -137.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.272189 (E_RNA) where: Base-Base interactions energy: -51.184 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.097 local terms energy: -85.990935 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -141.460598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.460598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460598 (E_RNA) where: Base-Base interactions energy: -58.610 where: short stacking energy: -58.610 Base-Backbone interact. energy: 1.599 local terms energy: -84.449040 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -7.854 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -475.137440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.137440 (E_RNA) where: Base-Base interactions energy: -331.652 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.255 local terms energy: -143.230130 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -471.450398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.450398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450398 (E_RNA) where: Base-Base interactions energy: -327.081 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.432 local terms energy: -143.937316 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.374 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -453.530425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.530425 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.193 local terms energy: -144.010310 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -431.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.276894 (E_RNA) where: Base-Base interactions energy: -297.674 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.047 local terms energy: -133.556457 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -431.574581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.574581 (E_RNA) where: Base-Base interactions energy: -298.599 where: short stacking energy: -145.910 Base-Backbone interact. energy: 0.080 local terms energy: -133.055495 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -39.967 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -424.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.934763 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.049 local terms energy: -141.383593 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.489 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -381.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021470 (E_RNA) where: Base-Base interactions energy: -246.414 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.737 local terms energy: -133.869777 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -31.626 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -231.959527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.959527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.959527 (E_RNA) where: Base-Base interactions energy: -140.977 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.743 local terms energy: -90.239522 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -156.875201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.875201 (E_RNA) where: Base-Base interactions energy: -64.743 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.248 local terms energy: -91.884837 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -4.185 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -127.390882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.390882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.390882 (E_RNA) where: Base-Base interactions energy: -39.564 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.436 local terms energy: -87.390806 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -481.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830564 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -144.308 Base-Backbone interact. energy: 2.090 local terms energy: -148.379499 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -483.093742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.093742 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -139.474 Base-Backbone interact. energy: 0.215 local terms energy: -143.546970 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.119 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -439.367954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.367954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.367954 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -132.355 Base-Backbone interact. energy: 0.189 local terms energy: -143.390610 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -455.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.714341 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.289 local terms energy: -134.320714 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -411.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.363493 (E_RNA) where: Base-Base interactions energy: -280.465 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.039 local terms energy: -130.859437 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -414.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.081883 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.184 local terms energy: -134.589647 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -35.669 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -369.629250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.629250 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.190 local terms energy: -115.779724 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -222.396694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396694 (E_RNA) where: Base-Base interactions energy: -137.724 where: short stacking energy: -69.747 Base-Backbone interact. energy: 0.087 local terms energy: -84.759655 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -6.788 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -146.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.509005 (E_RNA) where: Base-Base interactions energy: -53.871 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.815 local terms energy: -91.823484 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -127.427934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.427934 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.468 local terms energy: -77.637093 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -481.662179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.662179 (E_RNA) where: Base-Base interactions energy: -336.100 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.584 local terms energy: -144.978621 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -483.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.815940 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.472 local terms energy: -149.515608 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -451.087684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.087684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.087684 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.277 local terms energy: -140.305241 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -39.104 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -452.809238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.809238 (E_RNA) where: Base-Base interactions energy: -303.083 where: short stacking energy: -135.904 Base-Backbone interact. energy: -2.630 local terms energy: -147.096220 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -411.025518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.025518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.025518 (E_RNA) where: Base-Base interactions energy: -290.099 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.275 local terms energy: -120.651902 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -380.421111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421111 (E_RNA) where: Base-Base interactions energy: -262.267 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.155 local terms energy: -117.999210 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -403.276527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.276527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276527 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.069 local terms energy: -130.637743 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -268.379114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.379114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.379114 (E_RNA) where: Base-Base interactions energy: -153.813 where: short stacking energy: -92.840 Base-Backbone interact. energy: -1.182 local terms energy: -113.384190 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -139.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.386589 (E_RNA) where: Base-Base interactions energy: -67.615 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.330 local terms energy: -71.441805 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -135.393778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.393778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.393778 (E_RNA) where: Base-Base interactions energy: -45.172 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.283 local terms energy: -89.938749 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -487.449510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.449510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449510 (E_RNA) where: Base-Base interactions energy: -349.934 where: short stacking energy: -144.848 Base-Backbone interact. energy: 2.286 local terms energy: -139.802316 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -484.600331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600331 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -139.252 Base-Backbone interact. energy: 5.987 local terms energy: -149.957340 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -430.106250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.106250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.106250 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.210 local terms energy: -138.206032 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -444.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458020 (E_RNA) where: Base-Base interactions energy: -311.835 where: short stacking energy: -133.949 Base-Backbone interact. energy: -1.286 local terms energy: -131.337848 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -417.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.356513 (E_RNA) where: Base-Base interactions energy: -283.512 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.659 local terms energy: -134.504302 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -390.879316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.879316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.879316 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -112.673 Base-Backbone interact. energy: 0.471 local terms energy: -124.718618 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -401.140912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.140912 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.257 local terms energy: -129.465403 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -33.417 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -246.465665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.465665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.465665 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.144 local terms energy: -112.332762 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -23.857 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -140.616831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.616831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.616831 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.966 local terms energy: -82.854937 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -6.134 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -158.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.819778 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -50.526 Base-Backbone interact. energy: 0.284 local terms energy: -96.021716 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -476.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.263299 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.309 local terms energy: -134.569870 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -37.813 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -480.542745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.542745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.542745 (E_RNA) where: Base-Base interactions energy: -337.106 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.804 local terms energy: -142.632338 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -441.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.475576 (E_RNA) where: Base-Base interactions energy: -300.354 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.063 local terms energy: -141.058623 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -431.123820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.123820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.123820 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.869 local terms energy: -130.841250 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -443.203594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203594 (E_RNA) where: Base-Base interactions energy: -301.040 where: short stacking energy: -123.587 Base-Backbone interact. energy: 1.433 local terms energy: -143.596387 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -411.100607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.100607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.100607 (E_RNA) where: Base-Base interactions energy: -293.870 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.001 local terms energy: -117.229234 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -379.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785823 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -114.136 Base-Backbone interact. energy: 0.819 local terms energy: -121.384622 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -16.685 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -245.824190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.824190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.824190 (E_RNA) where: Base-Base interactions energy: -147.520 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.240 local terms energy: -98.064162 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.015 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -132.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056129 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.162 local terms energy: -91.224605 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -131.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.167348 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.203 local terms energy: -75.400409 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -485.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981100 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.426 local terms energy: -144.116699 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -477.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478259 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.124 local terms energy: -152.743267 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -437.181537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.181537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.181537 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.084 local terms energy: -144.568698 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.714 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -402.412049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.412049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412049 (E_RNA) where: Base-Base interactions energy: -273.739 where: short stacking energy: -128.833 Base-Backbone interact. energy: 0.747 local terms energy: -129.419657 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -402.755346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.755346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.755346 (E_RNA) where: Base-Base interactions energy: -273.208 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.784 local terms energy: -128.764152 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -414.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520754 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.104 local terms energy: -137.953365 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.754 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -376.474770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474770 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.633 local terms energy: -122.311836 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -250.191549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.191549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191549 (E_RNA) where: Base-Base interactions energy: -152.894 where: short stacking energy: -83.953 Base-Backbone interact. energy: 5.114 local terms energy: -102.412273 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -16.391 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -133.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.635903 (E_RNA) where: Base-Base interactions energy: -58.300 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.158 local terms energy: -75.177906 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -135.160796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.160796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.160796 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.499 local terms energy: -72.182445 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -490.500288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500288 (E_RNA) where: Base-Base interactions energy: -345.621 where: short stacking energy: -132.160 Base-Backbone interact. energy: 0.121 local terms energy: -145.000204 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -462.853905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.853905 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.056 local terms energy: -148.068582 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -475.279138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.279138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279138 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -141.374 Base-Backbone interact. energy: -1.621 local terms energy: -148.267095 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -436.507980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.507980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.507980 (E_RNA) where: Base-Base interactions energy: -299.912 where: short stacking energy: -131.580 Base-Backbone interact. energy: -1.012 local terms energy: -135.584063 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -424.478507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.478507 (E_RNA) where: Base-Base interactions energy: -289.423 where: short stacking energy: -123.532 Base-Backbone interact. energy: 0.248 local terms energy: -135.304094 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -383.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307027 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.035 local terms energy: -124.641383 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -392.044982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044982 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.201 local terms energy: -124.630396 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -13.716 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -245.610951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610951 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.237 local terms energy: -110.554890 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -21.588 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -139.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541419 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -46.843 Base-Backbone interact. energy: -1.060 local terms energy: -90.836869 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -10.735 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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -129.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.933837 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.573 local terms energy: -89.161001 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -492.005848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005848 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.757 local terms energy: -148.494069 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -450.519268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.519268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.519268 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.634 local terms energy: -141.929764 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -445.076531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.076531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076531 (E_RNA) where: Base-Base interactions energy: -305.980 where: short stacking energy: -132.995 Base-Backbone interact. energy: -0.388 local terms energy: -138.709029 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -458.406321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.406321 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.328 local terms energy: -141.103111 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.555 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: 446 Temperature: 1.100000 Total energy: -394.060589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.060589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.060589 (E_RNA) where: Base-Base interactions energy: -260.916 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.003 local terms energy: -133.141232 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.755 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -402.287001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.287001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.287001 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.949 local terms energy: -131.819199 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -392.247407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.247407 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.126 local terms energy: -123.441276 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.039 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -226.894897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.894897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.894897 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -69.834 Base-Backbone interact. energy: 1.001 local terms energy: -106.312693 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -12.843 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -151.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.242545 (E_RNA) where: Base-Base interactions energy: -61.488 where: short stacking energy: -55.393 Base-Backbone interact. energy: -1.125 local terms energy: -88.629221 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -132.516575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.516575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.516575 (E_RNA) where: Base-Base interactions energy: -52.402 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.523 local terms energy: -79.591823 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -14.129 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -492.131391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.131391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.131391 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.911 local terms energy: -136.511113 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -444.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.478567 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.500 local terms energy: -140.589226 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -447.628392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.628392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628392 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.359 local terms energy: -151.555490 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -40.886 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -466.600383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.600383 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.874 local terms energy: -138.802579 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -41.527 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -386.161846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.161846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161846 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -108.699 Base-Backbone interact. energy: -3.180 local terms energy: -126.228106 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -415.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.690366 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.063 local terms energy: -133.609318 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -366.938110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.938110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.938110 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.165 local terms energy: -119.364930 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -243.866902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.866902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.866902 (E_RNA) where: Base-Base interactions energy: -137.500 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.248 local terms energy: -106.119582 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -153.308037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.308037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.308037 (E_RNA) where: Base-Base interactions energy: -68.284 where: short stacking energy: -55.866 Base-Backbone interact. energy: 2.279 local terms energy: -87.303429 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -140.002892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002892 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.684 local terms energy: -83.383246 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: 4.192 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -486.527861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527861 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.497 local terms energy: -144.458252 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.654 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -446.975832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.975832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.975832 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -123.537 Base-Backbone interact. energy: -2.285 local terms energy: -137.487416 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -468.946023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946023 (E_RNA) where: Base-Base interactions energy: -324.783 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.473 local terms energy: -143.689415 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -442.516688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.516688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.516688 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.169 local terms energy: -140.618612 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -14.480 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -409.482010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.482010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.482010 (E_RNA) where: Base-Base interactions energy: -284.489 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.050 local terms energy: -124.942769 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -363.382144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.382144 (E_RNA) where: Base-Base interactions energy: -264.184 where: short stacking energy: -113.901 Base-Backbone interact. energy: 0.181 local terms energy: -99.379082 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -372.099444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.099444 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.194 local terms energy: -117.325378 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.445 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: 448 Temperature: 1.250000 Total energy: -233.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.154521 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -76.012 Base-Backbone interact. energy: 0.524 local terms energy: -102.732824 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.328 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -160.228605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.228605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.228605 (E_RNA) where: Base-Base interactions energy: -70.439 where: short stacking energy: -40.684 Base-Backbone interact. energy: -0.944 local terms energy: -88.845902 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -131.738317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.738317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.738317 (E_RNA) where: Base-Base interactions energy: -59.761 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.409 local terms energy: -71.568771 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -481.503535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503535 (E_RNA) where: Base-Base interactions energy: -339.442 where: short stacking energy: -138.121 Base-Backbone interact. energy: -1.367 local terms energy: -140.695227 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -449.083934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.083934 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.729 local terms energy: -146.728612 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -468.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.990628 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.156 local terms energy: -144.940143 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.174 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -430.023606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.023606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.023606 (E_RNA) where: Base-Base interactions energy: -283.774 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.077 local terms energy: -146.173475 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -41.647 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -411.330342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.330342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.330342 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.003 local terms energy: -130.577436 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.852 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -360.961491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.961491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961491 (E_RNA) where: Base-Base interactions energy: -249.982 where: short stacking energy: -115.851 Base-Backbone interact. energy: 0.450 local terms energy: -111.430114 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -364.773356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.773356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773356 (E_RNA) where: Base-Base interactions energy: -255.797 where: short stacking energy: -97.434 Base-Backbone interact. energy: 0.156 local terms energy: -109.132390 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -24.467 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -237.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.081687 (E_RNA) where: Base-Base interactions energy: -139.373 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.958 local terms energy: -96.750000 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -133.618167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.618167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.618167 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.341 local terms energy: -81.486633 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -2.190 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -133.257396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.257396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.257396 (E_RNA) where: Base-Base interactions energy: -54.086 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.410 local terms energy: -78.761324 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -485.162272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162272 (E_RNA) where: Base-Base interactions energy: -339.478 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.305 local terms energy: -145.379414 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.299 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -431.236052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236052 (E_RNA) where: Base-Base interactions energy: -302.722 where: short stacking energy: -130.129 Base-Backbone interact. energy: 0.551 local terms energy: -129.064712 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -480.760506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.760506 (E_RNA) where: Base-Base interactions energy: -328.483 where: short stacking energy: -129.232 Base-Backbone interact. energy: 1.652 local terms energy: -153.929519 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -38.891 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -432.401536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401536 (E_RNA) where: Base-Base interactions energy: -288.139 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.051 local terms energy: -144.211522 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -41.113 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -411.969430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.969430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.969430 (E_RNA) where: Base-Base interactions energy: -280.728 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.401 local terms energy: -130.840202 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -38.163 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -363.811342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.811342 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -109.292 Base-Backbone interact. energy: -1.912 local terms energy: -111.696661 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -391.220890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.220890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220890 (E_RNA) where: Base-Base interactions energy: -260.575 where: short stacking energy: -102.441 Base-Backbone interact. energy: 1.751 local terms energy: -132.397390 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -30.597 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -246.062606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.062606 (E_RNA) where: Base-Base interactions energy: -148.436 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.863 local terms energy: -96.763668 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -137.384429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.384429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.384429 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.464 local terms energy: -90.458175 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -5.926 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -126.202883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.202883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.202883 (E_RNA) where: Base-Base interactions energy: -37.618 where: short stacking energy: -37.618 Base-Backbone interact. energy: -0.337 local terms energy: -88.247528 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -478.392792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392792 (E_RNA) where: Base-Base interactions energy: -331.817 where: short stacking energy: -131.853 Base-Backbone interact. energy: 0.173 local terms energy: -146.748992 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -483.836806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.836806 (E_RNA) where: Base-Base interactions energy: -339.823 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.554 local terms energy: -143.459666 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -431.541668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541668 (E_RNA) where: Base-Base interactions energy: -292.490 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.470 local terms energy: -138.581715 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -434.217761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.217761 (E_RNA) where: Base-Base interactions energy: -289.540 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.026 local terms energy: -144.652283 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -412.658454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.658454 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.579 local terms energy: -130.325957 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -403.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.176522 (E_RNA) where: Base-Base interactions energy: -268.749 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.380 local terms energy: -134.047715 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -367.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.898087 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.277 local terms energy: -109.649103 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -10.426 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -230.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301591 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.525 local terms energy: -91.500847 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -136.849750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.849750 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -36.004 Base-Backbone interact. energy: 0.797 local terms energy: -96.954963 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.839 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -127.705290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.705290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.705290 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -37.651 Base-Backbone interact. energy: -0.307 local terms energy: -90.146597 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -495.426376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.426376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426376 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.626 local terms energy: -142.402888 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -476.722094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.722094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.722094 (E_RNA) where: Base-Base interactions energy: -346.552 where: short stacking energy: -145.336 Base-Backbone interact. energy: 0.992 local terms energy: -131.162069 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.922 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: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -443.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.651501 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.012 local terms energy: -132.522707 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.935 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -439.963822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.963822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.963822 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.748 local terms energy: -148.454913 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -413.819442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.819442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.819442 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.671 local terms energy: -132.209000 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -421.279905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.279905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.279905 (E_RNA) where: Base-Base interactions energy: -287.697 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.495 local terms energy: -133.087333 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -339.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.827488 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.542 local terms energy: -112.872528 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -226.223615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.223615 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.157 local terms energy: -101.464936 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -149.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.945721 (E_RNA) where: Base-Base interactions energy: -61.331 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.523 local terms energy: -88.092136 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -131.410802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.410802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.410802 (E_RNA) where: Base-Base interactions energy: -56.885 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.452 local terms energy: -74.073321 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -1.867 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: 453 Temperature: 0.900000 Total energy: -487.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352715 (E_RNA) where: Base-Base interactions energy: -338.123 where: short stacking energy: -143.889 Base-Backbone interact. energy: 0.127 local terms energy: -149.356137 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -472.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136486 (E_RNA) where: Base-Base interactions energy: -331.258 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.621 local terms energy: -140.258078 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -35.463 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: 453 Temperature: 1.000000 Total energy: -432.695406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.695406 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.277 local terms energy: -137.499110 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -31.418 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -430.179336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.179336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.179336 (E_RNA) where: Base-Base interactions energy: -282.054 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.440 local terms energy: -147.684640 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.263 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -395.932123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932123 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.267 local terms energy: -132.811056 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -418.368065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.368065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.368065 (E_RNA) where: Base-Base interactions energy: -279.021 where: short stacking energy: -127.339 Base-Backbone interact. energy: 0.218 local terms energy: -139.565463 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.751 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -341.080887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.080887 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -102.877 Base-Backbone interact. energy: 1.780 local terms energy: -105.705085 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -218.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.340691 (E_RNA) where: Base-Base interactions energy: -141.727 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.023 local terms energy: -76.590654 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -138.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.260470 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.805 local terms energy: -84.958421 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.520 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -120.250008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.250008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.250008 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -32.896 Base-Backbone interact. energy: 0.832 local terms energy: -80.058662 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: 4.274 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -489.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.078425 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.651 local terms energy: -140.257556 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -478.790732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.790732 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.928 local terms energy: -146.315431 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.913 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -436.135295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.135295 (E_RNA) where: Base-Base interactions energy: -280.921 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.294 local terms energy: -154.919486 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -434.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331153 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.267 local terms energy: -131.780098 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -433.846043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846043 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.193 local terms energy: -140.452538 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -385.582485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.582485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582485 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.482 local terms energy: -130.227939 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -31.776 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -330.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.913019 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.984 local terms energy: -101.595364 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -11.302 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -220.464287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.464287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.464287 (E_RNA) where: Base-Base interactions energy: -129.233 where: short stacking energy: -70.919 Base-Backbone interact. energy: 0.271 local terms energy: -91.502151 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -140.347322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.347322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.347322 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -49.781 Base-Backbone interact. energy: 1.033 local terms energy: -73.592504 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -140.040611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.040611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.040611 (E_RNA) where: Base-Base interactions energy: -60.309 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.704 local terms energy: -79.028113 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -0.507 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -493.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.050715 (E_RNA) where: Base-Base interactions energy: -344.992 where: short stacking energy: -135.761 Base-Backbone interact. energy: -1.013 local terms energy: -147.045559 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -491.103713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103713 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.435 local terms energy: -161.890818 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -431.111089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111089 (E_RNA) where: Base-Base interactions energy: -290.749 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.057 local terms energy: -140.305131 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -436.394321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.394321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.394321 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.273 local terms energy: -131.882241 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -419.636803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.636803 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.133 local terms energy: -132.350751 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -375.976768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.976768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976768 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.259 local terms energy: -128.531063 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -27.208 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -364.956951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.956951 (E_RNA) where: Base-Base interactions energy: -250.422 where: short stacking energy: -103.149 Base-Backbone interact. energy: -1.591 local terms energy: -112.943846 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -258.331961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.331961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.331961 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -62.881 Base-Backbone interact. energy: -1.431 local terms energy: -110.501187 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -137.927491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.927491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.927491 (E_RNA) where: Base-Base interactions energy: -44.699 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.622 local terms energy: -92.606081 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -17.985 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -131.273185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273185 (E_RNA) where: Base-Base interactions energy: -43.792 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.111 local terms energy: -87.370453 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -482.796796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796796 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.146 local terms energy: -140.339599 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -40.580 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -466.991519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.991519 (E_RNA) where: Base-Base interactions energy: -328.447 where: short stacking energy: -120.826 Base-Backbone interact. energy: -1.314 local terms energy: -137.230382 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -441.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.860434 (E_RNA) where: Base-Base interactions energy: -312.691 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.438 local terms energy: -128.731575 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -425.184505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.184505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.184505 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.971 local terms energy: -141.019180 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.289 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -415.171293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171293 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.828 local terms energy: -144.572761 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.413 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -402.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573120 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -117.606 Base-Backbone interact. energy: 0.054 local terms energy: -111.799183 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -29.918 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -345.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.407804 (E_RNA) where: Base-Base interactions energy: -233.407 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.279 local terms energy: -111.721419 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -288.889183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.889183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889183 (E_RNA) where: Base-Base interactions energy: -185.292 where: short stacking energy: -85.672 Base-Backbone interact. energy: 0.352 local terms energy: -103.949922 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -24.688 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -133.875444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.875444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.875444 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -31.842 Base-Backbone interact. energy: -1.056 local terms energy: -80.548749 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 6.149 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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -124.379902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.379902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.379902 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.343 local terms energy: -76.002752 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.331 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -491.983380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.983380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.983380 (E_RNA) where: Base-Base interactions energy: -341.873 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.749 local terms energy: -149.361764 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -474.533687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.533687 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.759 local terms energy: -142.162701 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.753 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: 457 Temperature: 1.000000 Total energy: -452.202221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.202221 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.460 local terms energy: -138.799437 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -441.705937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.705937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.705937 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.069 local terms energy: -136.575037 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -41.647 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -404.181201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.181201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.181201 (E_RNA) where: Base-Base interactions energy: -271.441 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.195 local terms energy: -132.545658 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -22.222 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -372.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.325605 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -109.468 Base-Backbone interact. energy: -1.153 local terms energy: -121.797862 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -28.436 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -362.553815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.553815 (E_RNA) where: Base-Base interactions energy: -243.818 where: short stacking energy: -105.929 Base-Backbone interact. energy: 0.190 local terms energy: -118.925261 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.057 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -289.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.550782 (E_RNA) where: Base-Base interactions energy: -179.727 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.366 local terms energy: -109.458203 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -136.401931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.401931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.401931 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -40.629 Base-Backbone interact. energy: 1.138 local terms energy: -79.852061 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -138.291103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.291103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.291103 (E_RNA) where: Base-Base interactions energy: -55.293 where: short stacking energy: -50.718 Base-Backbone interact. energy: -0.327 local terms energy: -82.670531 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -488.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324238 (E_RNA) where: Base-Base interactions energy: -330.802 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.723 local terms energy: -158.245168 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -478.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979806 (E_RNA) where: Base-Base interactions energy: -331.414 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.649 local terms energy: -146.917035 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.363 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -445.696827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.696827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696827 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.336 local terms energy: -126.100592 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.627 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -438.091437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.091437 (E_RNA) where: Base-Base interactions energy: -292.603 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.149 local terms energy: -145.339304 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -44.220 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -421.570671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.570671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.570671 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.085 local terms energy: -127.311996 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -382.394381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.394381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394381 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.068 local terms energy: -121.620976 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -378.116278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116278 (E_RNA) where: Base-Base interactions energy: -251.853 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.847 local terms energy: -125.415719 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -317.366831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.366831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366831 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.261 local terms energy: -98.014565 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -164.682370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.682370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.682370 (E_RNA) where: Base-Base interactions energy: -97.450 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.160 local terms energy: -67.071656 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -137.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.951958 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -34.657 Base-Backbone interact. energy: 4.100 local terms energy: -80.004584 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -493.739236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.739236 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.329 local terms energy: -156.340614 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -39.025 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -478.127495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.127495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127495 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -125.981 Base-Backbone interact. energy: -1.298 local terms energy: -145.382122 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -36.321 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -435.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.658079 (E_RNA) where: Base-Base interactions energy: -310.794 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.252 local terms energy: -124.611889 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -440.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111607 (E_RNA) where: Base-Base interactions energy: -293.709 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.694 local terms energy: -145.709040 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -427.335261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.335261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335261 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.044 local terms energy: -128.208154 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.602 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -377.307253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.307253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.307253 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.616 local terms energy: -121.251612 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -26.574 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -363.013105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.013105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.013105 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -122.985 Base-Backbone interact. energy: 1.178 local terms energy: -118.148117 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -271.472292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.472292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.472292 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -75.768 Base-Backbone interact. energy: -1.089 local terms energy: -101.505463 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -144.120476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.120476 (E_RNA) where: Base-Base interactions energy: -57.850 where: short stacking energy: -57.850 Base-Backbone interact. energy: 0.071 local terms energy: -86.341531 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -135.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.831632 (E_RNA) where: Base-Base interactions energy: -50.361 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.445 local terms energy: -85.025597 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -492.780872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780872 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -142.538 Base-Backbone interact. energy: -1.132 local terms energy: -147.170360 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -481.071606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.071606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.071606 (E_RNA) where: Base-Base interactions energy: -337.466 where: short stacking energy: -142.345 Base-Backbone interact. energy: 1.176 local terms energy: -144.782141 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.584 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -450.757267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757267 (E_RNA) where: Base-Base interactions energy: -303.798 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.291 local terms energy: -146.667993 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -426.478693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.478693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.478693 (E_RNA) where: Base-Base interactions energy: -286.071 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.312 local terms energy: -140.095855 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.683 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -405.210661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.210661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210661 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.108 local terms energy: -128.996100 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -406.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.553681 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.646 local terms energy: -140.033367 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -347.551045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551045 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.305 local terms energy: -106.677763 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -245.412131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.412131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.412131 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.219 local terms energy: -108.594298 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -131.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.700319 (E_RNA) where: Base-Base interactions energy: -49.989 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.301 local terms energy: -81.410026 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -130.936339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.936339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.936339 (E_RNA) where: Base-Base interactions energy: -42.640 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.401 local terms energy: -87.895893 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -484.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267610 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.109 local terms energy: -158.983782 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -476.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.541843 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -130.524 Base-Backbone interact. energy: -1.192 local terms energy: -148.715828 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -39.309 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -430.262037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.262037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.262037 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.144 local terms energy: -139.410311 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -436.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950402 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.820 local terms energy: -139.486023 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -410.008213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008213 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.061 local terms energy: -125.414040 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -403.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088621 (E_RNA) where: Base-Base interactions energy: -278.830 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.156 local terms energy: -124.102816 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -32.838 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -350.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654601 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.548 local terms energy: -115.217303 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -272.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313090 (E_RNA) where: Base-Base interactions energy: -167.672 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.127 local terms energy: -104.513509 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -10.684 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -157.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.173940 (E_RNA) where: Base-Base interactions energy: -57.962 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.200 local terms energy: -99.011732 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -12.496 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: 461 Temperature: 1.350000 Total energy: -128.973507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.973507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.973507 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -41.316 Base-Backbone interact. energy: -1.072 local terms energy: -78.512535 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -487.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.064393 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -142.161 Base-Backbone interact. energy: -1.102 local terms energy: -145.578448 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.664 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -479.006130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.006130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.006130 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.696 local terms energy: -134.876130 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -430.474536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.474536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.474536 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.119 local terms energy: -133.682559 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.479 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -432.023434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.023434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.023434 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.160 local terms energy: -138.537137 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -402.522327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.522327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.522327 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.008 local terms energy: -123.375774 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -404.344960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.344960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.344960 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -115.926 Base-Backbone interact. energy: 0.668 local terms energy: -130.885885 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -28.904 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -352.754005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754005 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.244 local terms energy: -124.486846 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -206.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.850484 (E_RNA) where: Base-Base interactions energy: -114.702 where: short stacking energy: -77.658 Base-Backbone interact. energy: -0.379 local terms energy: -91.769126 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -144.277513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.277513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.277513 (E_RNA) where: Base-Base interactions energy: -55.662 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.417 local terms energy: -88.199293 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.695 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.880789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.880789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.880789 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.159 local terms energy: -69.700439 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 0.612 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: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -493.644044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.644044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.644044 (E_RNA) where: Base-Base interactions energy: -340.536 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.043 local terms energy: -153.065032 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -41.785 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: 463 Temperature: 0.950000 Total energy: -463.202954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.202954 (E_RNA) where: Base-Base interactions energy: -326.833 where: short stacking energy: -133.115 Base-Backbone interact. energy: 4.883 local terms energy: -141.252879 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.316 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -422.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.015336 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.235 local terms energy: -139.989303 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.015 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -435.099484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.099484 (E_RNA) where: Base-Base interactions energy: -291.835 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.006 local terms energy: -143.259050 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -415.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.777826 (E_RNA) where: Base-Base interactions energy: -276.871 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.022 local terms energy: -138.884753 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -386.850328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850328 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -105.347 Base-Backbone interact. energy: -0.822 local terms energy: -136.190270 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -413.658423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.658423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.658423 (E_RNA) where: Base-Base interactions energy: -286.802 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.114 local terms energy: -126.742778 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -165.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.442393 (E_RNA) where: Base-Base interactions energy: -58.830 where: short stacking energy: -49.664 Base-Backbone interact. energy: -0.154 local terms energy: -106.458209 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -6.463 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -180.708687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.708687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.708687 (E_RNA) where: Base-Base interactions energy: -85.999 where: short stacking energy: -45.357 Base-Backbone interact. energy: 1.308 local terms energy: -96.017410 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -159.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.991782 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.261 local terms energy: -85.847153 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -16.500 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -482.413108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.413108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.413108 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.059 local terms energy: -144.607886 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.651 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: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -470.775670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.775670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775670 (E_RNA) where: Base-Base interactions energy: -328.797 where: short stacking energy: -135.028 Base-Backbone interact. energy: -1.048 local terms energy: -140.930931 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -36.368 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -448.501247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501247 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.002 local terms energy: -147.235878 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.482 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -427.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.201187 (E_RNA) where: Base-Base interactions energy: -281.352 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.362 local terms energy: -145.487112 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.540 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -407.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.521890 (E_RNA) where: Base-Base interactions energy: -273.415 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.060 local terms energy: -134.046399 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.198 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -368.632991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.632991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.632991 (E_RNA) where: Base-Base interactions energy: -245.081 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.207 local terms energy: -123.345547 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -405.958516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.958516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.958516 (E_RNA) where: Base-Base interactions energy: -271.785 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.900 local terms energy: -133.273280 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.923 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -156.964333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.964333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.964333 (E_RNA) where: Base-Base interactions energy: -66.264 where: short stacking energy: -46.378 Base-Backbone interact. energy: 0.833 local terms energy: -91.533936 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -142.037920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.037920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.037920 (E_RNA) where: Base-Base interactions energy: -59.919 where: short stacking energy: -49.851 Base-Backbone interact. energy: 2.196 local terms energy: -84.314508 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -162.082487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.082487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.082487 (E_RNA) where: Base-Base interactions energy: -89.818 where: short stacking energy: -43.681 Base-Backbone interact. energy: 0.050 local terms energy: -72.314255 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -473.344775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.344775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.344775 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.920 local terms energy: -145.820639 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.635 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -456.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.521165 (E_RNA) where: Base-Base interactions energy: -309.252 where: short stacking energy: -146.795 Base-Backbone interact. energy: 0.257 local terms energy: -147.525292 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.476 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -471.649801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649801 (E_RNA) where: Base-Base interactions energy: -323.071 where: short stacking energy: -125.694 Base-Backbone interact. energy: 1.355 local terms energy: -149.934004 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -421.511865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.511865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.511865 (E_RNA) where: Base-Base interactions energy: -292.267 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.032 local terms energy: -129.213136 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -409.675204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.675204 (E_RNA) where: Base-Base interactions energy: -283.336 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.103 local terms energy: -126.235645 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -11.257 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -394.584624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.584624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.584624 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -129.683 Base-Backbone interact. energy: 0.281 local terms energy: -135.530677 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -337.236214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.236214 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -105.165 Base-Backbone interact. energy: 3.526 local terms energy: -108.371365 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -23.133 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -150.185636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.185636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.185636 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -49.952 Base-Backbone interact. energy: -0.911 local terms energy: -97.163973 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -213.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481544 (E_RNA) where: Base-Base interactions energy: -130.192 where: short stacking energy: -71.030 Base-Backbone interact. energy: 1.586 local terms energy: -84.875726 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -129.934692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.934692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.934692 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.114 local terms energy: -88.367987 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -492.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428749 (E_RNA) where: Base-Base interactions energy: -341.694 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.945 local terms energy: -148.790208 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -35.251 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -442.142055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142055 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.218 local terms energy: -137.958562 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -478.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334735 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.476 local terms energy: -143.614018 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -37.228 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -437.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.934289 (E_RNA) where: Base-Base interactions energy: -291.506 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.889 local terms energy: -145.539268 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -408.994030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.994030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.994030 (E_RNA) where: Base-Base interactions energy: -274.270 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.050 local terms energy: -134.674530 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -401.863778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.863778 (E_RNA) where: Base-Base interactions energy: -285.293 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.171 local terms energy: -116.399711 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -335.277874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.277874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.277874 (E_RNA) where: Base-Base interactions energy: -236.749 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.132 local terms energy: -98.397316 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -146.127516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.127516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.127516 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -50.929 Base-Backbone interact. energy: 0.057 local terms energy: -81.549235 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -7.127 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -230.867199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.867199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.867199 (E_RNA) where: Base-Base interactions energy: -133.115 where: short stacking energy: -75.479 Base-Backbone interact. energy: 0.798 local terms energy: -98.550054 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -11.759 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -150.067863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.067863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067863 (E_RNA) where: Base-Base interactions energy: -86.810 where: short stacking energy: -50.474 Base-Backbone interact. energy: -0.009 local terms energy: -63.248168 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -489.171279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.171279 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.174 local terms energy: -154.737125 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -470.974732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974732 (E_RNA) where: Base-Base interactions energy: -326.757 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.510 local terms energy: -143.707371 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -449.745021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.745021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745021 (E_RNA) where: Base-Base interactions energy: -296.600 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.027 local terms energy: -153.118634 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.928 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -413.938814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.938814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.938814 (E_RNA) where: Base-Base interactions energy: -279.145 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.105 local terms energy: -134.688951 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -429.817494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817494 (E_RNA) where: Base-Base interactions energy: -294.607 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.163 local terms energy: -135.372775 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -387.464241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.464241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464241 (E_RNA) where: Base-Base interactions energy: -258.920 where: short stacking energy: -107.723 Base-Backbone interact. energy: -1.669 local terms energy: -126.876083 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -348.460410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.460410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.460410 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.880 local terms energy: -104.876941 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -210.757188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.757188 (E_RNA) where: Base-Base interactions energy: -129.342 where: short stacking energy: -70.430 Base-Backbone interact. energy: -1.019 local terms energy: -80.396022 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -130.520611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.520611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.520611 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -31.779 Base-Backbone interact. energy: -0.190 local terms energy: -91.284086 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -19.990 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -190.425560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.425560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.425560 (E_RNA) where: Base-Base interactions energy: -103.705 where: short stacking energy: -54.679 Base-Backbone interact. energy: -1.407 local terms energy: -85.313561 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -484.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892113 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -142.737 Base-Backbone interact. energy: -1.076 local terms energy: -146.502127 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -484.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887900 (E_RNA) where: Base-Base interactions energy: -342.630 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.592 local terms energy: -141.665978 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -448.952134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.952134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.952134 (E_RNA) where: Base-Base interactions energy: -297.894 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.004 local terms energy: -151.054086 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.633 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -428.725494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725494 (E_RNA) where: Base-Base interactions energy: -293.539 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.203 local terms energy: -134.984228 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.010 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -413.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.135082 (E_RNA) where: Base-Base interactions energy: -277.468 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.059 local terms energy: -135.608458 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -400.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.112506 (E_RNA) where: Base-Base interactions energy: -271.536 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.758 local terms energy: -127.817952 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.092 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -354.707929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.707929 (E_RNA) where: Base-Base interactions energy: -244.507 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.258 local terms energy: -109.942809 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -219.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667943 (E_RNA) where: Base-Base interactions energy: -128.450 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.768 local terms energy: -90.450153 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -9.586 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -142.922802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.922802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.922802 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.289 local terms energy: -87.196871 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -129.395312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395312 (E_RNA) where: Base-Base interactions energy: -51.121 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.259 local terms energy: -78.016150 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -7.372 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -480.340130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.340130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340130 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.326 local terms energy: -151.717915 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -488.602514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602514 (E_RNA) where: Base-Base interactions energy: -348.812 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.710 local terms energy: -139.080205 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -446.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.552947 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.057 local terms energy: -144.140042 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.231 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: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -449.576891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576891 (E_RNA) where: Base-Base interactions energy: -293.998 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.643 local terms energy: -154.935608 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -41.611 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -408.742235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.742235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.742235 (E_RNA) where: Base-Base interactions energy: -276.524 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.396 local terms energy: -131.821908 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.644 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -360.375365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.375365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.375365 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.232 local terms energy: -113.064294 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.351 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -385.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081983 (E_RNA) where: Base-Base interactions energy: -260.523 where: short stacking energy: -112.985 Base-Backbone interact. energy: -0.932 local terms energy: -123.627529 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.313 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -228.657997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657997 (E_RNA) where: Base-Base interactions energy: -139.610 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.255 local terms energy: -88.793159 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -149.462918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.462918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.462918 (E_RNA) where: Base-Base interactions energy: -53.764 where: short stacking energy: -52.669 Base-Backbone interact. energy: 0.398 local terms energy: -96.096852 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -5.955 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.658796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.658796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.658796 (E_RNA) where: Base-Base interactions energy: -45.487 where: short stacking energy: -44.114 Base-Backbone interact. energy: 1.470 local terms energy: -85.641833 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -484.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772098 (E_RNA) where: Base-Base interactions energy: -339.232 where: short stacking energy: -137.009 Base-Backbone interact. energy: 2.157 local terms energy: -147.697254 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.245 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -480.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387669 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.451 local terms energy: -142.332796 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -448.009476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.009476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.009476 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.536 local terms energy: -136.514062 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -443.021855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.021855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.021855 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.067417 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -413.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852131 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.716 local terms energy: -144.314195 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.050 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -346.721474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.721474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721474 (E_RNA) where: Base-Base interactions energy: -235.748 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.401 local terms energy: -110.572429 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -395.346565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.346565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.346565 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.027 local terms energy: -128.549963 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -290.988022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.988022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.988022 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.173 local terms energy: -98.787799 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -13.666 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: 470 Temperature: 1.300000 Total energy: -131.762948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.762948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.762948 (E_RNA) where: Base-Base interactions energy: -54.851 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.339 local terms energy: -76.572389 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -132.721973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.721973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.721973 (E_RNA) where: Base-Base interactions energy: -55.169 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.537 local terms energy: -77.016157 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -488.860908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860908 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.496 local terms energy: -157.061859 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -44.185 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -485.590650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590650 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.553 local terms energy: -139.057885 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -433.773610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773610 (E_RNA) where: Base-Base interactions energy: -290.665 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.076 local terms energy: -143.032982 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.087 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -412.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.583048 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -121.939 Base-Backbone interact. energy: 0.034 local terms energy: -132.151040 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -417.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.345355 (E_RNA) where: Base-Base interactions energy: -283.277 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.307 local terms energy: -133.761521 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -395.963092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.963092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963092 (E_RNA) where: Base-Base interactions energy: -281.528 where: short stacking energy: -126.048 Base-Backbone interact. energy: 1.009 local terms energy: -115.443531 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -17.870 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -340.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.935331 (E_RNA) where: Base-Base interactions energy: -223.402 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.333 local terms energy: -117.200352 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -21.941 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -306.191845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.191845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.191845 (E_RNA) where: Base-Base interactions energy: -187.191 where: short stacking energy: -81.164 Base-Backbone interact. energy: -1.232 local terms energy: -117.769091 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.922 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -151.116863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.116863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.116863 (E_RNA) where: Base-Base interactions energy: -65.782 where: short stacking energy: -52.058 Base-Backbone interact. energy: 0.454 local terms energy: -85.789219 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -122.123234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.123234 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -37.299 Base-Backbone interact. energy: 0.366 local terms energy: -84.009610 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -2.393 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: 472 Temperature: 0.900000 Total energy: -488.817429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.817429 (E_RNA) where: Base-Base interactions energy: -338.166 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.617 local terms energy: -150.034379 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.467 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -483.045668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.045668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.045668 (E_RNA) where: Base-Base interactions energy: -342.811 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.742 local terms energy: -139.492275 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -17.467 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -433.677978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.677978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.677978 (E_RNA) where: Base-Base interactions energy: -297.357 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.050 local terms energy: -136.271428 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -403.496442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.496442 (E_RNA) where: Base-Base interactions energy: -274.277 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.711 local terms energy: -128.507997 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -418.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203041 (E_RNA) where: Base-Base interactions energy: -285.146 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.482 local terms energy: -133.539060 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -395.765442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.765442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.765442 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -124.490 Base-Backbone interact. energy: 0.288 local terms energy: -131.074863 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -341.842411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.842411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.842411 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.973 local terms energy: -101.547165 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -312.427494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.427494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.427494 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.290 local terms energy: -113.507459 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -141.258875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.258875 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.726 local terms energy: -82.104533 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -2.174 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: 472 Temperature: 1.350000 Total energy: -129.215253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.215253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.215253 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -40.944 Base-Backbone interact. energy: 2.318 local terms energy: -87.432375 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -483.464552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.464552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.464552 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.101 local terms energy: -149.278928 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -43.224 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: 473 Temperature: 0.950000 Total energy: -478.670121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.670121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670121 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -138.138 Base-Backbone interact. energy: -1.065 local terms energy: -141.642708 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -36.813 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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -439.974524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.974524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974524 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.120 local terms energy: -151.379480 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -41.007 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: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -420.337645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.337645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.337645 (E_RNA) where: Base-Base interactions energy: -283.121 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.227 local terms energy: -136.990149 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -430.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.290092 (E_RNA) where: Base-Base interactions energy: -295.658 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.131 local terms energy: -134.501397 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.543 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -376.006358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.006358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006358 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -115.968 Base-Backbone interact. energy: 1.407 local terms energy: -117.649398 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -334.117786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.117786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.117786 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.318 local terms energy: -97.923352 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -282.451514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451514 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -77.487 Base-Backbone interact. energy: -1.182 local terms energy: -87.347265 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.049 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -143.853822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.853822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.853822 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.274 local terms energy: -74.841170 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -1.308 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: 473 Temperature: 1.350000 Total energy: -131.517590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.517590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.517590 (E_RNA) where: Base-Base interactions energy: -64.918 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.017 local terms energy: -66.582633 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -7.548 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -472.574324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574324 (E_RNA) where: Base-Base interactions energy: -339.634 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.334 local terms energy: -132.605973 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -483.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213819 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -140.729 Base-Backbone interact. energy: 0.029 local terms energy: -146.581073 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -438.547152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.547152 (E_RNA) where: Base-Base interactions energy: -303.451 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.045 local terms energy: -135.051243 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -413.000933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.000933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.000933 (E_RNA) where: Base-Base interactions energy: -297.535 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.016 local terms energy: -115.449584 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -421.749237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.749237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.749237 (E_RNA) where: Base-Base interactions energy: -286.156 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.167 local terms energy: -135.425310 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -420.076917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.076917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.076917 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.226 local terms energy: -130.608828 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.726 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -343.295813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.295813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.295813 (E_RNA) where: Base-Base interactions energy: -233.250 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.771 local terms energy: -109.275256 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -20.061 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -323.129103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.129103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129103 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.160 local terms energy: -117.772696 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -130.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.749176 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.287 local terms energy: -81.261343 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -8.080 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -123.985048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.985048 (E_RNA) where: Base-Base interactions energy: -55.517 where: short stacking energy: -39.901 Base-Backbone interact. energy: -0.740 local terms energy: -67.727741 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 4.817 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -471.617791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.617791 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.524 local terms energy: -139.367597 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -478.218678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.218678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218678 (E_RNA) where: Base-Base interactions energy: -327.113 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.558 local terms energy: -150.546769 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -38.813 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -453.823708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.823708 (E_RNA) where: Base-Base interactions energy: -306.903 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.449 local terms energy: -146.472039 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.470 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -435.989190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.989190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.989190 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -126.872 Base-Backbone interact. energy: 0.434 local terms energy: -157.817841 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -404.501182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.501182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.501182 (E_RNA) where: Base-Base interactions energy: -269.013 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.111 local terms energy: -135.377002 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -421.773897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.773897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.773897 (E_RNA) where: Base-Base interactions energy: -286.493 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.503 local terms energy: -134.777061 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -11.681 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -335.477398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.477398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.477398 (E_RNA) where: Base-Base interactions energy: -229.447 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.217 local terms energy: -105.813020 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -339.688565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.688565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.688565 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.436 local terms energy: -122.607033 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -31.999 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -130.892620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.892620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.892620 (E_RNA) where: Base-Base interactions energy: -55.721 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.955 local terms energy: -74.216212 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -2.656 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -132.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.085060 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.340 local terms energy: -77.737920 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.060 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -482.797377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797377 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -137.174 Base-Backbone interact. energy: -1.017 local terms energy: -152.754306 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -470.234292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.234292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234292 (E_RNA) where: Base-Base interactions energy: -336.103 where: short stacking energy: -135.984 Base-Backbone interact. energy: 0.435 local terms energy: -134.566518 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -35.739 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -448.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669382 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.016 local terms energy: -146.209234 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -414.849674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.849674 (E_RNA) where: Base-Base interactions energy: -281.762 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.153 local terms energy: -132.934652 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -32.593 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -423.508423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508423 (E_RNA) where: Base-Base interactions energy: -298.780 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.017 local terms energy: -124.711682 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -36.566 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -412.052125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052125 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.040 local terms energy: -124.796506 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -354.140752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140752 (E_RNA) where: Base-Base interactions energy: -245.052 where: short stacking energy: -105.641 Base-Backbone interact. energy: -1.192 local terms energy: -107.897118 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -309.306132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.306132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.306132 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.150 local terms energy: -105.115540 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -138.285685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.285685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.285685 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -43.310 Base-Backbone interact. energy: 0.461 local terms energy: -67.686196 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: 3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -130.785368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.785368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.785368 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -36.527 Base-Backbone interact. energy: 0.232 local terms energy: -81.495470 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -486.086188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.086188 (E_RNA) where: Base-Base interactions energy: -332.805 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.281 local terms energy: -153.000203 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -479.011132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.011132 (E_RNA) where: Base-Base interactions energy: -341.863 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.396 local terms energy: -137.544046 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.363 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -426.608494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.608494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.608494 (E_RNA) where: Base-Base interactions energy: -278.958 where: short stacking energy: -118.077 Base-Backbone interact. energy: 1.157 local terms energy: -148.807597 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.188 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -404.471191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471191 (E_RNA) where: Base-Base interactions energy: -271.978 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.543 local terms energy: -131.950459 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -427.957286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.957286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.957286 (E_RNA) where: Base-Base interactions energy: -284.584 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.647 local terms energy: -142.726891 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -395.168058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.168058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.168058 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.560 local terms energy: -126.591117 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -375.861119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.861119 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.395 local terms energy: -118.077794 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -311.752747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.752747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.752747 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -86.670 Base-Backbone interact. energy: -0.317 local terms energy: -106.020830 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -144.233755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.233755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.233755 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -41.282 Base-Backbone interact. energy: -0.966 local terms energy: -81.922709 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -133.854603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.854603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.854603 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.429 local terms energy: -83.959984 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -487.757927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757927 (E_RNA) where: Base-Base interactions energy: -338.502 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.635 local terms energy: -148.620551 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.551 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -463.374349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.374349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.374349 (E_RNA) where: Base-Base interactions energy: -324.041 where: short stacking energy: -124.599 Base-Backbone interact. energy: 1.506 local terms energy: -140.839447 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -432.733573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.733573 (E_RNA) where: Base-Base interactions energy: -291.706 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.018 local terms energy: -141.009597 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -432.962105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962105 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -137.506 Base-Backbone interact. energy: -0.350 local terms energy: -137.261748 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -429.158743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158743 (E_RNA) where: Base-Base interactions energy: -295.600 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.217 local terms energy: -133.341242 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -418.128931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.128931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128931 (E_RNA) where: Base-Base interactions energy: -283.002 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.120 local terms energy: -135.006716 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -386.136229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.136229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136229 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.051 local terms energy: -127.598562 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -318.928316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928316 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.633 local terms energy: -103.780353 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -138.567573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.567573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.567573 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.435 local terms energy: -85.459209 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.913 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -143.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.228367 (E_RNA) where: Base-Base interactions energy: -69.879 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.308 local terms energy: -73.041478 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: 5.576 tors. eta vs tors. theta energy: -5.197 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -488.088588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.088588 (E_RNA) where: Base-Base interactions energy: -334.092 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.415 local terms energy: -153.581614 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.230 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: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -477.151547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.151547 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.179 local terms energy: -150.397747 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -23.669 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -443.601939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.601939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601939 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.181 local terms energy: -145.391679 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.456 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -413.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.882203 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.019 local terms energy: -143.769147 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -412.865262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.865262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.865262 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -131.984 Base-Backbone interact. energy: 0.142 local terms energy: -133.923812 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.735 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -404.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.592516 (E_RNA) where: Base-Base interactions energy: -279.987 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.033 local terms energy: -124.572367 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.307 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -347.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.338706 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -108.727 Base-Backbone interact. energy: 0.392 local terms energy: -97.028506 where: bonds (distance) C4'-P energy: -3.210 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -304.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.695700 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.429 local terms energy: -98.581251 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -134.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.388014 (E_RNA) where: Base-Base interactions energy: -56.952 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.557 local terms energy: -76.878584 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -2.011 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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -133.845711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845711 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -39.228 Base-Backbone interact. energy: -1.105 local terms energy: -89.540138 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.779 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -484.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989361 (E_RNA) where: Base-Base interactions energy: -338.933 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.638 local terms energy: -145.417905 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -476.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912747 (E_RNA) where: Base-Base interactions energy: -329.669 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.064 local terms energy: -147.180087 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -436.449668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.449668 (E_RNA) where: Base-Base interactions energy: -296.558 where: short stacking energy: -133.319 Base-Backbone interact. energy: 0.664 local terms energy: -140.555690 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -425.754904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754904 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.148 local terms energy: -138.895843 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -418.565564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.565564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.565564 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.001 local terms energy: -136.065298 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -394.314345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.314345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.314345 (E_RNA) where: Base-Base interactions energy: -257.298 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.354 local terms energy: -136.662372 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.724 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -318.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.454568 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -88.559 Base-Backbone interact. energy: 1.761 local terms energy: -99.550899 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -356.775745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.775745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775745 (E_RNA) where: Base-Base interactions energy: -235.225 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.143 local terms energy: -121.407787 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -131.469229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.469229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.469229 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -40.375 Base-Backbone interact. energy: 3.127 local terms energy: -81.256678 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -123.465125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.465125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.465125 (E_RNA) where: Base-Base interactions energy: -56.980 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.478 local terms energy: -66.006822 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -484.579208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.579208 (E_RNA) where: Base-Base interactions energy: -334.239 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.322 local terms energy: -150.018247 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -469.501914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.501914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.501914 (E_RNA) where: Base-Base interactions energy: -338.164 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.562 local terms energy: -130.775555 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -434.221516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.221516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.221516 (E_RNA) where: Base-Base interactions energy: -289.427 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.545 local terms energy: -144.248612 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -411.103600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.103600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.103600 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.053 local terms energy: -134.768702 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -406.928437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.928437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.928437 (E_RNA) where: Base-Base interactions energy: -286.887 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.103 local terms energy: -119.938813 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.538 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -338.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.953277 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -95.461 Base-Backbone interact. energy: -0.590 local terms energy: -111.005562 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -372.623781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623781 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -120.605 Base-Backbone interact. energy: 0.072 local terms energy: -112.464538 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -334.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.157400 (E_RNA) where: Base-Base interactions energy: -222.361 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.381 local terms energy: -111.414506 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -14.986 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -134.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.773852 (E_RNA) where: Base-Base interactions energy: -66.449 where: short stacking energy: -39.983 Base-Backbone interact. energy: 0.139 local terms energy: -68.463577 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -8.407 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -136.066898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.066898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.066898 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -46.268 Base-Backbone interact. energy: 0.925 local terms energy: -88.860611 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -488.392051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.392051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392051 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -138.740 Base-Backbone interact. energy: -1.085 local terms energy: -150.821710 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -471.063377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.063377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063377 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -131.450 Base-Backbone interact. energy: 0.027 local terms energy: -136.113968 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.861 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -428.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.599457 (E_RNA) where: Base-Base interactions energy: -292.438 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.187 local terms energy: -135.974949 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -420.326572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.326572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.326572 (E_RNA) where: Base-Base interactions energy: -282.468 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.362 local terms energy: -137.497297 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -411.455182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.455182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.455182 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.727 local terms energy: -142.795459 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.382 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -357.389254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.389254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389254 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.118 local terms energy: -120.869422 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -350.949931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949931 (E_RNA) where: Base-Base interactions energy: -232.098 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.514 local terms energy: -118.338678 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -325.707904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.707904 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.627 local terms energy: -108.473368 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -22.223 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -168.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324350 (E_RNA) where: Base-Base interactions energy: -69.973 where: short stacking energy: -54.090 Base-Backbone interact. energy: 0.362 local terms energy: -98.712687 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -12.481 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -127.644432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.644432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.644432 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -37.879 Base-Backbone interact. energy: 0.033 local terms energy: -89.409706 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -490.230805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230805 (E_RNA) where: Base-Base interactions energy: -339.283 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.419 local terms energy: -150.528601 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -475.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383867 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -134.836 Base-Backbone interact. energy: 1.839 local terms energy: -147.936346 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -427.178722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.178722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.178722 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.194 local terms energy: -138.389155 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -36.304 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -416.978759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.978759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.978759 (E_RNA) where: Base-Base interactions energy: -282.414 where: short stacking energy: -137.152 Base-Backbone interact. energy: 0.001 local terms energy: -134.566003 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -15.098 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -401.203859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.203859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.203859 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.770 local terms energy: -138.782921 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -37.867 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -388.609196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.609196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.609196 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.553 local terms energy: -130.425870 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.801 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -347.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.725689 (E_RNA) where: Base-Base interactions energy: -232.025 where: short stacking energy: -105.308 Base-Backbone interact. energy: 0.044 local terms energy: -115.744170 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -342.484566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.484566 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -98.320 Base-Backbone interact. energy: -1.009 local terms energy: -111.939670 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -142.377994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.377994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.377994 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.304 local terms energy: -87.946775 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.647523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647523 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.081 local terms energy: -82.300625 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -1.789 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -478.815977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815977 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -133.352 Base-Backbone interact. energy: -1.021 local terms energy: -145.644545 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -41.863 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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -473.594139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.594139 (E_RNA) where: Base-Base interactions energy: -325.382 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.476 local terms energy: -147.735861 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -414.275587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.275587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.275587 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.048 local terms energy: -127.346759 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -389.733300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.733300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.733300 (E_RNA) where: Base-Base interactions energy: -270.011 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.356 local terms energy: -119.366176 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -26.332 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -422.573904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.573904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573904 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.073 local terms energy: -130.070257 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -38.171 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -378.985712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985712 (E_RNA) where: Base-Base interactions energy: -246.866 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.026 local terms energy: -132.094106 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -31.952 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -339.676604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.676604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.676604 (E_RNA) where: Base-Base interactions energy: -233.138 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.018 local terms energy: -106.520212 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -322.021484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021484 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.158 local terms energy: -113.418607 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -22.185 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -136.916041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.916041 (E_RNA) where: Base-Base interactions energy: -57.898 where: short stacking energy: -49.522 Base-Backbone interact. energy: 0.286 local terms energy: -79.304176 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -139.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.499063 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -37.539 Base-Backbone interact. energy: -0.273 local terms energy: -95.581882 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -5.468 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: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -472.125483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.125483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.125483 (E_RNA) where: Base-Base interactions energy: -335.338 where: short stacking energy: -137.257 Base-Backbone interact. energy: 5.771 local terms energy: -142.558154 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -485.973231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.973231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.973231 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -137.988 Base-Backbone interact. energy: 0.864 local terms energy: -155.525416 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -430.838167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.838167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.838167 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -135.600 Base-Backbone interact. energy: -0.295 local terms energy: -146.888114 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -432.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.856915 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.112 local terms energy: -135.489210 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -391.001570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.001570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.001570 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -109.142 Base-Backbone interact. energy: -0.174 local terms energy: -129.054186 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -30.525 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: 485 Temperature: 1.150000 Total energy: -335.087607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.087607 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.430 local terms energy: -105.497628 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -369.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.684210 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -106.834 Base-Backbone interact. energy: 0.276 local terms energy: -123.837088 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -31.524 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -294.785779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785779 (E_RNA) where: Base-Base interactions energy: -180.048 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.374 local terms energy: -114.363684 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -15.628 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -136.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.790231 (E_RNA) where: Base-Base interactions energy: -50.009 where: short stacking energy: -45.802 Base-Backbone interact. energy: -1.100 local terms energy: -85.680976 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 0.071 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -138.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.627369 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -49.750 Base-Backbone interact. energy: 2.091 local terms energy: -90.791231 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -4.038 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) out arg RESULTS//1/professor-d18ae7ef_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -481.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.015967 (E_RNA) where: Base-Base interactions energy: -332.080 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.622 local terms energy: -148.313837 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -467.110235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110235 (E_RNA) where: Base-Base interactions energy: -335.954 where: short stacking energy: -138.355 Base-Backbone interact. energy: 0.334 local terms energy: -131.490806 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.278 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: 486 Temperature: 1.000000 Total energy: -442.891872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.891872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.891872 (E_RNA) where: Base-Base interactions energy: -294.310 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.041 local terms energy: -148.541090 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -440.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.550897 (E_RNA) where: Base-Base interactions energy: -297.139 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.088 local terms energy: -143.323808 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -384.944595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.944595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944595 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.451 local terms energy: -121.547020 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -381.160512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.160512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160512 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.187 local terms energy: -109.703700 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -23.607 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: 486 Temperature: 1.200000 Total energy: -358.087127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087127 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.327 local terms energy: -118.170176 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.913 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -263.073887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073887 (E_RNA) where: Base-Base interactions energy: -164.298 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.214 local terms energy: -98.562609 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -15.121 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -150.666008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.666008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.666008 (E_RNA) where: Base-Base interactions energy: -59.209 where: short stacking energy: -55.897 Base-Backbone interact. energy: -1.547 local terms energy: -89.910248 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -9.400 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: 486 Temperature: 1.350000 Total energy: -124.288606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.288606 (E_RNA) where: Base-Base interactions energy: -55.758 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.225 local terms energy: -68.305636 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)