Starting qr.refine on Thu Jun 20 16:26:36 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.03 max_angle_rmsd=3.0 gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_angle_rmsd = 3.0 } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41365 re-set all scales: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41365 remove outliers: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41358 bulk-solvent and scaling: r(all,work,free)=0.1438 0.1430 0.1573 n_refl.: 41358 remove outliers: r(all,work,free)=0.1438 0.1430 0.1573 n_refl.: 41358 Resolution Compl Nwork Nfree R_work kiso kani kmask 13.854-6.148 73.53 97 3 0.3047 98.523 92.736 0.813 0.989 0.345 6.147-4.946 75.19 97 3 0.2382 123.492 118.005 0.850 0.993 0.342 4.941-3.976 72.22 154 15 0.2310 158.722 149.121 0.847 0.991 0.319 3.966-3.193 82.44 356 15 0.1752 174.228 170.041 0.932 0.992 0.122 3.191-2.566 97.65 782 48 0.1946 127.574 127.049 0.883 0.993 0.010 2.565-2.063 99.94 1509 79 0.1941 102.252 101.755 0.891 0.994 0.000 2.062-1.658 99.97 2875 153 0.1365 78.012 77.018 1.034 0.994 0.000 1.658-1.333 100.00 5434 308 0.1137 49.286 48.864 1.074 0.995 0.000 1.332-1.071 99.44 10311 550 0.0970 32.905 32.641 1.111 0.996 0.000 1.071-0.850 82.07 17636 933 0.1644 13.720 13.769 1.034 0.997 0.000 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=0.9913 b_overall=-0.2535 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1430 r_free=0.1573 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.03 max_angle_rmsd = 3 stop_one_found_first_good_weight = True max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A GLU 139": "OE1" <-> "OE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 1283 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 924 Classifications: {'peptide': 59} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "A" Number of atoms: 359 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 359 Unusual residues: {'GOL': 1} Classifications: {'undetermined': 1, 'water': 115} Link IDs: {None: 115} Time building chain proxies: 0.30, per 1000 atoms: 0.23 Number of scatterers: 1283 At special positions: 0 Unit cell: (31.289, 32.488, 50.088, 90, 90, 90) Space group: P 21 21 21 (No. 19) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 8 16.00 O 205 8.00 N 82 7.00 C 301 6.00 H 687 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 133 " - pdb=" SG CYS A 187 " distance=2.05 Simple disulfide: pdb=" SG CYS A 144 " - pdb=" SG CYS A 174 " distance=2.03 Simple disulfide: pdb=" SG CYS A 158 " - pdb=" SG CYS A 186 " distance=2.03 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.57 Adding C-beta torsion restraints... Number of C-beta restraints generated: 112 Time building geometry restraints manager: 0.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 687 1.04 - 1.24: 50 1.24 - 1.44: 167 1.44 - 1.64: 264 1.64 - 1.84: 11 Bond restraints: 1179 Sorted by residual: bond pdb=" N HIS A 147 " pdb=" H HIS A 147 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 bond pdb=" N GLY A 169 " pdb=" H GLY A 169 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" ND2 ASN A 164 " pdb="HD22 ASN A 164 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N THR A 152 " pdb=" H THR A 152 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N LEU A 148 " pdb=" H LEU A 148 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 ... (remaining 1174 not shown) Histogram of bond angle deviations from ideal: 98.57 - 105.59: 135 105.59 - 112.61: 1094 112.61 - 119.64: 232 119.64 - 126.66: 356 126.66 - 133.69: 10 Bond angle restraints: 1827 Sorted by residual: angle pdb=" C LYS A 178 " pdb=" CA LYS A 178 " pdb=" CB LYS A 178 " ideal model delta sigma weight residual 110.10 114.84 -4.74 1.90e+00 2.77e-01 6.23e+00 angle pdb=" CA PHE A 135 " pdb=" CB PHE A 135 " pdb=" CG PHE A 135 " ideal model delta sigma weight residual 113.80 116.18 -2.38 1.00e+00 1.00e+00 5.67e+00 angle pdb=" CA HIS A 147 " pdb=" CB HIS A 147 " pdb=" CG HIS A 147 " ideal model delta sigma weight residual 113.80 116.15 -2.35 1.00e+00 1.00e+00 5.54e+00 angle pdb=" C ARG A 140 " pdb=" CA ARG A 140 " pdb=" CB ARG A 140 " ideal model delta sigma weight residual 110.10 114.42 -4.32 1.90e+00 2.77e-01 5.17e+00 angle pdb=" CA GLU A 156 " pdb=" CB GLU A 156 " pdb=" CG GLU A 156 " ideal model delta sigma weight residual 114.10 109.81 4.29 2.00e+00 2.50e-01 4.60e+00 ... (remaining 1822 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.87: 425 17.87 - 35.74: 14 35.74 - 53.61: 11 53.61 - 71.47: 2 71.47 - 89.34: 1 Dihedral angle restraints: 453 sinusoidal: 242 harmonic: 211 Sorted by residual: dihedral pdb=" CA LEU A 171 " pdb=" C LEU A 171 " pdb=" N LEU A 172 " pdb=" CA LEU A 172 " ideal model delta harmonic sigma weight residual 180.00 161.04 18.96 0 5.00e+00 4.00e-02 1.44e+01 dihedral pdb=" CB GLU A 139 " pdb=" CG GLU A 139 " pdb=" CD GLU A 139 " pdb=" OE1 GLU A 139 " ideal model delta sinusoidal sigma weight residual 0.00 89.34 -89.34 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CA GLU A 183 " pdb=" C GLU A 183 " pdb=" N PHE A 184 " pdb=" CA PHE A 184 " ideal model delta harmonic sigma weight residual -180.00 -166.57 -13.43 0 5.00e+00 4.00e-02 7.21e+00 ... (remaining 450 not shown) Histogram of chiral volume deviations from ideal: 0.002 - 0.046: 23 0.046 - 0.090: 20 0.090 - 0.134: 17 0.134 - 0.177: 7 0.177 - 0.221: 4 Chirality restraints: 71 Sorted by residual: chirality pdb=" CA CYS A 186 " pdb=" N CYS A 186 " pdb=" C CYS A 186 " pdb=" CB CYS A 186 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.22e+00 chirality pdb=" CA ARG A 180 " pdb=" N ARG A 180 " pdb=" C ARG A 180 " pdb=" CB ARG A 180 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CA HIS A 137 " pdb=" N HIS A 137 " pdb=" C HIS A 137 " pdb=" CB HIS A 137 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.16e+00 ... (remaining 68 not shown) Planarity restraints: 140 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE A 135 " 0.002 2.00e-02 2.50e+03 2.42e-02 1.76e+01 pdb=" CG PHE A 135 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE A 135 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE A 135 " -0.005 2.00e-02 2.50e+03 pdb=" CE1 PHE A 135 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE A 135 " 0.006 2.00e-02 2.50e+03 pdb=" CZ PHE A 135 " -0.010 2.00e-02 2.50e+03 pdb=" HD1 PHE A 135 " 0.027 2.00e-02 2.50e+03 pdb=" HD2 PHE A 135 " 0.023 2.00e-02 2.50e+03 pdb=" HE1 PHE A 135 " 0.021 2.00e-02 2.50e+03 pdb=" HE2 PHE A 135 " 0.025 2.00e-02 2.50e+03 pdb=" HZ PHE A 135 " -0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 140 " 0.249 9.50e-02 1.11e+02 8.54e-02 1.57e+01 pdb=" NE ARG A 140 " -0.023 2.00e-02 2.50e+03 pdb=" CZ ARG A 140 " -0.034 2.00e-02 2.50e+03 pdb=" NH1 ARG A 140 " -0.001 2.00e-02 2.50e+03 pdb=" NH2 ARG A 140 " 0.002 2.00e-02 2.50e+03 pdb="HH11 ARG A 140 " 0.028 2.00e-02 2.50e+03 pdb="HH12 ARG A 140 " -0.008 2.00e-02 2.50e+03 pdb="HH21 ARG A 140 " 0.031 2.00e-02 2.50e+03 pdb="HH22 ARG A 140 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 168 " 0.045 2.00e-02 2.50e+03 2.00e-02 1.20e+01 pdb=" CG TYR A 168 " 0.009 2.00e-02 2.50e+03 pdb=" CD1 TYR A 168 " -0.010 2.00e-02 2.50e+03 pdb=" CD2 TYR A 168 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 TYR A 168 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR A 168 " -0.003 2.00e-02 2.50e+03 pdb=" CZ TYR A 168 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR A 168 " 0.026 2.00e-02 2.50e+03 pdb=" HD1 TYR A 168 " -0.029 2.00e-02 2.50e+03 pdb=" HD2 TYR A 168 " -0.025 2.00e-02 2.50e+03 pdb=" HE1 TYR A 168 " -0.006 2.00e-02 2.50e+03 pdb=" HE2 TYR A 168 " -0.011 2.00e-02 2.50e+03 ... (remaining 137 not shown) Histogram of nonbonded interaction distances: 1.47 - 2.09: 160 2.09 - 2.72: 2394 2.72 - 3.35: 4777 3.35 - 3.97: 7347 3.97 - 4.60: 10996 Nonbonded interactions: 25674 Sorted by model distance: nonbonded pdb=" HD1 HIS A 149 " pdb=" H GLY A 175 " model vdw sym.op. 1.465 2.000 x-1/2,-y+3/2,-z nonbonded pdb=" O ILE A 176 " pdb=" H2 HOH A2076 " model vdw 1.719 1.800 nonbonded pdb=" O HOH A2011 " pdb=" H2 HOH A2112 " model vdw sym.op. 1.733 1.800 -x+1,y+1/2,-z+1/2 nonbonded pdb=" HZ2 LYS A 134 " pdb=" O HOH A2053 " model vdw 1.747 1.800 nonbonded pdb=" O HOH A2044 " pdb=" H2 HOH A2062 " model vdw sym.op. 1.752 1.800 -x+1,y-1/2,-z+1/2 ... (remaining 25669 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. ============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 5 Type Number sf(0) Gaussians S 8 15.96 2 O 205 7.97 2 N 82 6.97 2 C 301 5.97 2 H 687 1.00 3 sf(0) = scattering factor at diffraction angle 0. Setting QM defaults Setting QM method to HF Setting QM basis to 6-31g Optimize H with d.o.f. start: r_work=0.1430 r_free=0.1573 final: r_work=0.1435 r_free=0.1594 Start: Rw: 0.1435 Rf: 0.1594 Rf-Rw: 0.0159 bond: 0.012 angle: 1.43 clash: 1.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.40 cb: 0.00 shift start/prev: 0.082 0.086 Optimal weight search: Data weight (initial): 855.5659365646886 r_work: 0.14349 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16064 shift mean: 0.016 shift max: 0.200 2 r_work: 0.16064 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15507 shift mean: 0.002 shift max: 0.034 4 r_work: 0.14993 shift mean: 0.002 shift max: 0.040 5 r_work: 0.14708 shift mean: 0.001 shift max: 0.024 6 r_work: 0.14540 shift mean: 0.001 shift max: 0.017 7 r_work: 0.14434 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14366 shift mean: 0.001 shift max: 0.012 9 r_work: 0.14320 shift mean: 0.000 shift max: 0.010 10 r_work: 0.14293 shift mean: 0.000 shift max: 0.008 11 r_work: 0.14275 shift mean: 0.000 shift max: 0.006 12 r_work: 0.14265 shift mean: 0.000 shift max: 0.005 13 r_work: 0.14255 shift mean: 0.000 shift max: 0.005 14 r_work: 0.14250 shift mean: 0.000 shift max: 0.004 15 r_work: 0.14246 shift mean: 0.000 shift max: 0.004 16 r_work: 0.14244 shift mean: 0.000 shift max: 0.004 17 r_work: 0.14241 shift mean: 0.000 shift max: 0.004 18 r_work: 0.14240 shift mean: 0.000 shift max: 0.004 19 r_work: 0.14240 shift mean: 0.000 shift max: 0.005 20 r_work: 0.14240 shift mean: 0.001 shift max: 0.005 21 r_work: 0.14240 shift mean: 0.001 shift max: 0.008 22 r_work: 0.14239 shift mean: 0.001 shift max: 0.010 23 r_work: 0.14237 shift mean: 0.001 shift max: 0.010 24 r_work: 0.14231 shift mean: 0.001 shift max: 0.011 25 r_work: 0.14223 shift mean: 0.001 shift max: 0.011 26 r_work: 0.14215 shift mean: 0.001 shift max: 0.011 27 r_work: 0.14205 shift mean: 0.002 shift max: 0.015 28 r_work: 0.14198 shift mean: 0.001 shift max: 0.011 29 r_work: 0.14194 shift mean: 0.002 shift max: 0.017 30 r_work: 0.14188 shift mean: 0.001 shift max: 0.010 31 r_work: 0.14181 shift mean: 0.001 shift max: 0.014 32 r_work: 0.14173 shift mean: 0.002 shift max: 0.016 33 r_work: 0.14169 shift mean: 0.001 shift max: 0.014 34 r_work: 0.14165 shift mean: 0.002 shift max: 0.018 35 r_work: 0.14161 shift mean: 0.001 shift max: 0.015 36 r_work: 0.14159 shift mean: 0.001 shift max: 0.017 37 r_work: 0.14156 shift mean: 0.002 shift max: 0.019 38 r_work: 0.14154 shift mean: 0.001 shift max: 0.016 39 r_work: 0.14154 shift mean: 0.002 shift max: 0.022 40 r_work: 0.14152 shift mean: 0.001 shift max: 0.018 41 r_work: 0.14149 shift mean: 0.002 shift max: 0.021 42 r_work: 0.14148 shift mean: 0.002 shift max: 0.024 43 r_work: 0.14146 shift mean: 0.001 shift max: 0.020 44 r_work: 0.14147 shift mean: 0.002 shift max: 0.024 45 r_work: 0.14145 shift mean: 0.001 shift max: 0.017 46 r_work: 0.14143 shift mean: 0.002 shift max: 0.028 47 r_work: 0.14140 shift mean: 0.002 shift max: 0.024 48 r_work: 0.14142 shift mean: 0.002 shift max: 0.027 49 r_work: 0.14141 shift mean: 0.002 shift max: 0.026 50 r_work: 0.14140 shift mean: 0.002 shift max: 0.032 51 r_work: 0.14142 shift mean: 0.001 shift max: 0.022 52 r_work: 0.14143 shift mean: 0.001 shift max: 0.022 53 r_work: 0.14144 shift mean: 0.001 shift max: 0.017 54 r_work: 0.14143 shift mean: 0.001 shift max: 0.020 55 r_work: 0.14143 shift mean: 0.001 shift max: 0.012 56 r_work: 0.14141 shift mean: 0.001 shift max: 0.012 57 r_work: 0.14141 shift mean: 0.001 shift max: 0.010 58 r_work: 0.14140 shift mean: 0.001 shift max: 0.007 59 r_work: 0.14140 shift mean: 0.001 shift max: 0.006 60 r_work: 0.14138 shift mean: 0.001 shift max: 0.005 61 r_work: 0.14137 shift mean: 0.001 shift max: 0.005 62 r_work: 0.14135 shift mean: 0.001 shift max: 0.006 63 r_work: 0.14134 shift mean: 0.001 shift max: 0.005 64 r_work: 0.14132 shift mean: 0.001 shift max: 0.007 65 r_work: 0.14130 shift mean: 0.001 shift max: 0.005 66 r_work: 0.14130 shift mean: 0.001 shift max: 0.008 67 r_work: 0.14128 shift mean: 0.001 shift max: 0.005 68 r_work: 0.14128 shift mean: 0.001 shift max: 0.007 69 r_work: 0.14126 shift mean: 0.001 shift max: 0.007 70 r_work: 0.14125 shift mean: 0.001 shift max: 0.007 71 r_work: 0.14124 shift mean: 0.001 shift max: 0.009 72 r_work: 0.14125 shift mean: 0.001 shift max: 0.006 73 r_work: 0.14124 shift mean: 0.001 shift max: 0.008 74 r_work: 0.14124 shift mean: 0.001 shift max: 0.006 75 r_work: 0.14125 shift mean: 0.001 shift max: 0.009 76 r_work: 0.14125 shift mean: 0.001 shift max: 0.007 77 r_work: 0.14127 shift mean: 0.001 shift max: 0.007 78 r_work: 0.14128 shift mean: 0.001 shift max: 0.007 79 r_work: 0.14129 shift mean: 0.001 shift max: 0.007 80 r_work: 0.14130 shift mean: 0.001 shift max: 0.008 81 r_work: 0.14132 shift mean: 0.001 shift max: 0.007 82 r_work: 0.14133 shift mean: 0.001 shift max: 0.007 83 r_work: 0.14134 shift mean: 0.001 shift max: 0.007 84 r_work: 0.14135 shift mean: 0.001 shift max: 0.007 85 r_work: 0.14136 shift mean: 0.001 shift max: 0.007 86 r_work: 0.14137 shift mean: 0.001 shift max: 0.008 87 r_work: 0.14137 shift mean: 0.001 shift max: 0.007 88 r_work: 0.14141 shift mean: 0.001 shift max: 0.011 89 r_work: 0.14141 shift mean: 0.001 shift max: 0.007 90 r_work: 0.14142 shift mean: 0.001 shift max: 0.009 91 r_work: 0.14142 shift mean: 0.001 shift max: 0.008 92 r_work: 0.14141 shift mean: 0.001 shift max: 0.007 93 r_work: 0.14141 shift mean: 0.001 shift max: 0.009 94 r_work: 0.14142 shift mean: 0.001 shift max: 0.008 95 r_work: 0.14141 shift mean: 0.001 shift max: 0.007 96 r_work: 0.14141 shift mean: 0.001 shift max: 0.009 97 r_work: 0.14141 shift mean: 0.001 shift max: 0.006 98 r_work: 0.14141 shift mean: 0.001 shift max: 0.008 99 r_work: 0.14143 shift mean: 0.001 shift max: 0.006 100 r_work: 0.14142 shift mean: 0.001 shift max: 0.007 101 r_work: 0.14143 shift mean: 0.001 shift max: 0.006 102 0: Rw: 0.1414 Rf: 0.1607 Rf-Rw: 0.0193 bond: 0.042 angle: 1.97 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.40 cb: 0.00 shift start/prev: 0.107 0.064 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.1414 Rf: 0.1607 Rf-Rw: 0.0193 bond: 0.042 angle: 1.97 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.40 cb: 0.00 shift start/prev: 0.107 0.064 rws(prev): 1.000 rws: 1.500 n_fev: 102 (NEXT) r_work: 0.14349 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16120 shift mean: 0.020 shift max: 0.196 2 r_work: 0.16183 shift mean: 0.000 shift max: 0.004 3 r_work: 0.15583 shift mean: 0.003 shift max: 0.037 4 r_work: 0.15065 shift mean: 0.002 shift max: 0.041 5 r_work: 0.14779 shift mean: 0.001 shift max: 0.024 6 r_work: 0.14594 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14470 shift mean: 0.001 shift max: 0.018 8 r_work: 0.14393 shift mean: 0.001 shift max: 0.015 9 r_work: 0.14340 shift mean: 0.001 shift max: 0.013 10 r_work: 0.14312 shift mean: 0.001 shift max: 0.009 11 r_work: 0.14293 shift mean: 0.000 shift max: 0.007 12 r_work: 0.14279 shift mean: 0.000 shift max: 0.007 13 r_work: 0.14269 shift mean: 0.001 shift max: 0.011 14 r_work: 0.14266 shift mean: 0.000 shift max: 0.007 15 r_work: 0.14265 shift mean: 0.000 shift max: 0.008 16 r_work: 0.14264 shift mean: 0.000 shift max: 0.010 17 r_work: 0.14264 shift mean: 0.001 shift max: 0.015 18 r_work: 0.14266 shift mean: 0.001 shift max: 0.028 19 r_work: 0.14268 shift mean: 0.001 shift max: 0.012 20 r_work: 0.14266 shift mean: 0.000 shift max: 0.007 21 r_work: 0.14263 shift mean: 0.001 shift max: 0.007 22 r_work: 0.14256 shift mean: 0.001 shift max: 0.009 23 r_work: 0.14250 shift mean: 0.002 shift max: 0.014 24 r_work: 0.14243 shift mean: 0.003 shift max: 0.018 25 r_work: 0.14241 shift mean: 0.002 shift max: 0.012 26 r_work: 0.14245 shift mean: 0.002 shift max: 0.012 27 r_work: 0.14246 shift mean: 0.001 shift max: 0.009 28 r_work: 0.14246 shift mean: 0.002 shift max: 0.012 29 r_work: 0.14246 shift mean: 0.002 shift max: 0.012 30 r_work: 0.14247 shift mean: 0.002 shift max: 0.011 31 r_work: 0.14252 shift mean: 0.002 shift max: 0.013 32 r_work: 0.14253 shift mean: 0.002 shift max: 0.011 33 r_work: 0.14256 shift mean: 0.001 shift max: 0.010 34 r_work: 0.14261 shift mean: 0.002 shift max: 0.013 35 r_work: 0.14263 shift mean: 0.001 shift max: 0.009 36 r_work: 0.14267 shift mean: 0.002 shift max: 0.012 37 r_work: 0.14269 shift mean: 0.002 shift max: 0.012 38 r_work: 0.14270 shift mean: 0.002 shift max: 0.012 39 r_work: 0.14271 shift mean: 0.002 shift max: 0.014 40 r_work: 0.14275 shift mean: 0.002 shift max: 0.014 41 r_work: 0.14277 shift mean: 0.002 shift max: 0.012 42 r_work: 0.14277 shift mean: 0.002 shift max: 0.013 43 r_work: 0.14279 shift mean: 0.002 shift max: 0.012 44 r_work: 0.14286 shift mean: 0.003 shift max: 0.016 45 r_work: 0.14287 shift mean: 0.001 shift max: 0.008 46 r_work: 0.14287 shift mean: 0.001 shift max: 0.008 47 r_work: 0.14287 shift mean: 0.002 shift max: 0.009 48 r_work: 0.14287 shift mean: 0.001 shift max: 0.008 49 r_work: 0.14289 shift mean: 0.001 shift max: 0.008 50 r_work: 0.14289 shift mean: 0.001 shift max: 0.008 51 r_work: 0.14291 shift mean: 0.002 shift max: 0.009 52 r_work: 0.14290 shift mean: 0.002 shift max: 0.013 53 r_work: 0.14291 shift mean: 0.001 shift max: 0.006 54 r_work: 0.14291 shift mean: 0.001 shift max: 0.008 55 r_work: 0.14291 shift mean: 0.001 shift max: 0.009 56 r_work: 0.14290 shift mean: 0.001 shift max: 0.009 57 r_work: 0.14290 shift mean: 0.001 shift max: 0.011 58 r_work: 0.14289 shift mean: 0.001 shift max: 0.009 59 r_work: 0.14288 shift mean: 0.001 shift max: 0.010 60 r_work: 0.14289 shift mean: 0.001 shift max: 0.012 61 r_work: 0.14289 shift mean: 0.001 shift max: 0.011 62 r_work: 0.14287 shift mean: 0.001 shift max: 0.012 63 r_work: 0.14288 shift mean: 0.002 shift max: 0.013 64 r_work: 0.14287 shift mean: 0.002 shift max: 0.014 65 r_work: 0.14287 shift mean: 0.002 shift max: 0.017 66 r_work: 0.14286 shift mean: 0.002 shift max: 0.016 67 r_work: 0.14286 shift mean: 0.001 shift max: 0.011 68 r_work: 0.14285 shift mean: 0.001 shift max: 0.009 69 r_work: 0.14285 shift mean: 0.002 shift max: 0.015 70 r_work: 0.14285 shift mean: 0.001 shift max: 0.010 71 r_work: 0.14285 shift mean: 0.002 shift max: 0.015 72 r_work: 0.14286 shift mean: 0.001 shift max: 0.011 73 r_work: 0.14286 shift mean: 0.001 shift max: 0.011 74 r_work: 0.14286 shift mean: 0.001 shift max: 0.013 75 r_work: 0.14285 shift mean: 0.001 shift max: 0.011 76 r_work: 0.14287 shift mean: 0.001 shift max: 0.010 77 r_work: 0.14287 shift mean: 0.001 shift max: 0.010 78 r_work: 0.14288 shift mean: 0.001 shift max: 0.009 79 r_work: 0.14290 shift mean: 0.002 shift max: 0.012 80 r_work: 0.14290 shift mean: 0.001 shift max: 0.007 81 r_work: 0.14290 shift mean: 0.001 shift max: 0.009 82 r_work: 0.14289 shift mean: 0.001 shift max: 0.009 83 r_work: 0.14287 shift mean: 0.001 shift max: 0.010 84 r_work: 0.14288 shift mean: 0.001 shift max: 0.006 85 r_work: 0.14285 shift mean: 0.001 shift max: 0.010 86 r_work: 0.14285 shift mean: 0.001 shift max: 0.006 87 r_work: 0.14285 shift mean: 0.001 shift max: 0.008 88 r_work: 0.14285 shift mean: 0.001 shift max: 0.010 89 r_work: 0.14283 shift mean: 0.001 shift max: 0.009 90 r_work: 0.14282 shift mean: 0.001 shift max: 0.008 91 r_work: 0.14283 shift mean: 0.001 shift max: 0.008 92 r_work: 0.14283 shift mean: 0.001 shift max: 0.007 93 r_work: 0.14284 shift mean: 0.001 shift max: 0.008 94 r_work: 0.14284 shift mean: 0.001 shift max: 0.006 95 r_work: 0.14286 shift mean: 0.001 shift max: 0.007 96 r_work: 0.14287 shift mean: 0.001 shift max: 0.007 97 r_work: 0.14287 shift mean: 0.001 shift max: 0.007 98 r_work: 0.14289 shift mean: 0.001 shift max: 0.007 99 r_work: 0.14290 shift mean: 0.001 shift max: 0.008 100 r_work: 0.14291 shift mean: 0.001 shift max: 0.006 101 r_work: 0.14296 shift mean: 0.001 shift max: 0.010 102 1: Rw: 0.1430 Rf: 0.1623 Rf-Rw: 0.0193 bond: 0.042 angle: 1.96 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.45 cb: 0.00 shift start/prev: 0.118 0.023 rws(prev): 1.500 rws: 1.500 n_fev: 102 1: Rw: 0.1430 Rf: 0.1623 Rf-Rw: 0.0193 bond: 0.042 angle: 1.96 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.45 cb: 0.00 shift start/prev: 0.118 0.023 rws(prev): 1.500 rws: 2.250 n_fev: 102 (NEXT) r_work: 0.14349 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15274 shift mean: 0.018 shift max: 0.200 2 r_work: 0.15274 shift mean: 0.000 shift max: 0.000 3 r_work: 0.14906 shift mean: 0.002 shift max: 0.033 4 r_work: 0.14702 shift mean: 0.002 shift max: 0.019 5 r_work: 0.14555 shift mean: 0.001 shift max: 0.018 6 r_work: 0.14463 shift mean: 0.001 shift max: 0.013 7 r_work: 0.14398 shift mean: 0.001 shift max: 0.013 8 r_work: 0.14358 shift mean: 0.001 shift max: 0.013 9 r_work: 0.14331 shift mean: 0.001 shift max: 0.014 10 r_work: 0.14314 shift mean: 0.001 shift max: 0.012 11 r_work: 0.14306 shift mean: 0.001 shift max: 0.008 12 r_work: 0.14302 shift mean: 0.000 shift max: 0.007 13 r_work: 0.14299 shift mean: 0.001 shift max: 0.020 14 r_work: 0.14298 shift mean: 0.000 shift max: 0.005 15 r_work: 0.14300 shift mean: 0.001 shift max: 0.011 16 r_work: 0.14301 shift mean: 0.002 shift max: 0.019 17 r_work: 0.14303 shift mean: 0.002 shift max: 0.022 18 r_work: 0.14311 shift mean: 0.003 shift max: 0.044 19 r_work: 0.14317 shift mean: 0.003 shift max: 0.042 20 r_work: 0.14314 shift mean: 0.000 shift max: 0.005 21 r_work: 0.14313 shift mean: 0.001 shift max: 0.006 22 r_work: 0.14312 shift mean: 0.001 shift max: 0.011 23 r_work: 0.14315 shift mean: 0.001 shift max: 0.011 24 r_work: 0.14319 shift mean: 0.002 shift max: 0.013 25 r_work: 0.14325 shift mean: 0.002 shift max: 0.013 26 r_work: 0.14334 shift mean: 0.002 shift max: 0.016 27 r_work: 0.14342 shift mean: 0.002 shift max: 0.016 28 r_work: 0.14348 shift mean: 0.001 shift max: 0.008 29 r_work: 0.14356 shift mean: 0.002 shift max: 0.011 30 r_work: 0.14365 shift mean: 0.002 shift max: 0.012 31 r_work: 0.14375 shift mean: 0.002 shift max: 0.015 32 r_work: 0.14384 shift mean: 0.002 shift max: 0.012 33 r_work: 0.14397 shift mean: 0.003 shift max: 0.017 34 r_work: 0.14406 shift mean: 0.002 shift max: 0.015 35 r_work: 0.14416 shift mean: 0.002 shift max: 0.015 36 r_work: 0.14432 shift mean: 0.003 shift max: 0.021 37 r_work: 0.14439 shift mean: 0.002 shift max: 0.013 38 r_work: 0.14447 shift mean: 0.002 shift max: 0.014 39 r_work: 0.14454 shift mean: 0.002 shift max: 0.012 40 r_work: 0.14461 shift mean: 0.002 shift max: 0.012 41 r_work: 0.14465 shift mean: 0.002 shift max: 0.010 42 r_work: 0.14472 shift mean: 0.002 shift max: 0.011 43 r_work: 0.14477 shift mean: 0.002 shift max: 0.013 44 r_work: 0.14482 shift mean: 0.002 shift max: 0.013 45 r_work: 0.14489 shift mean: 0.002 shift max: 0.015 46 r_work: 0.14492 shift mean: 0.002 shift max: 0.016 47 r_work: 0.14497 shift mean: 0.002 shift max: 0.014 48 r_work: 0.14503 shift mean: 0.002 shift max: 0.018 49 r_work: 0.14506 shift mean: 0.001 shift max: 0.011 50 r_work: 0.14509 shift mean: 0.002 shift max: 0.013 51 r_work: 0.14512 shift mean: 0.002 shift max: 0.016 52 r_work: 0.14513 shift mean: 0.002 shift max: 0.015 53 r_work: 0.14516 shift mean: 0.002 shift max: 0.015 54 r_work: 0.14516 shift mean: 0.002 shift max: 0.016 55 r_work: 0.14518 shift mean: 0.001 shift max: 0.014 56 r_work: 0.14522 shift mean: 0.002 shift max: 0.017 57 r_work: 0.14523 shift mean: 0.001 shift max: 0.011 58 r_work: 0.14526 shift mean: 0.002 shift max: 0.016 59 r_work: 0.14527 shift mean: 0.002 shift max: 0.018 60 r_work: 0.14528 shift mean: 0.001 shift max: 0.012 61 r_work: 0.14529 shift mean: 0.001 shift max: 0.010 62 r_work: 0.14529 shift mean: 0.001 shift max: 0.009 63 r_work: 0.14529 shift mean: 0.001 shift max: 0.009 64 r_work: 0.14530 shift mean: 0.001 shift max: 0.011 65 r_work: 0.14532 shift mean: 0.002 shift max: 0.012 66 r_work: 0.14536 shift mean: 0.002 shift max: 0.011 67 r_work: 0.14537 shift mean: 0.002 shift max: 0.011 68 r_work: 0.14539 shift mean: 0.001 shift max: 0.010 69 r_work: 0.14542 shift mean: 0.002 shift max: 0.010 70 r_work: 0.14544 shift mean: 0.001 shift max: 0.010 71 r_work: 0.14547 shift mean: 0.001 shift max: 0.010 72 r_work: 0.14551 shift mean: 0.002 shift max: 0.013 73 r_work: 0.14553 shift mean: 0.001 shift max: 0.009 74 r_work: 0.14555 shift mean: 0.002 shift max: 0.012 75 r_work: 0.14557 shift mean: 0.001 shift max: 0.011 76 r_work: 0.14560 shift mean: 0.002 shift max: 0.012 77 r_work: 0.14562 shift mean: 0.002 shift max: 0.013 78 r_work: 0.14563 shift mean: 0.001 shift max: 0.011 79 r_work: 0.14567 shift mean: 0.002 shift max: 0.016 80 r_work: 0.14569 shift mean: 0.001 shift max: 0.009 81 r_work: 0.14570 shift mean: 0.002 shift max: 0.012 82 r_work: 0.14572 shift mean: 0.001 shift max: 0.009 83 r_work: 0.14574 shift mean: 0.001 shift max: 0.011 84 r_work: 0.14575 shift mean: 0.001 shift max: 0.008 85 r_work: 0.14576 shift mean: 0.001 shift max: 0.010 86 r_work: 0.14577 shift mean: 0.001 shift max: 0.007 87 r_work: 0.14577 shift mean: 0.001 shift max: 0.008 88 r_work: 0.14577 shift mean: 0.001 shift max: 0.009 89 r_work: 0.14578 shift mean: 0.001 shift max: 0.011 90 r_work: 0.14578 shift mean: 0.001 shift max: 0.007 91 r_work: 0.14582 shift mean: 0.001 shift max: 0.011 92 r_work: 0.14581 shift mean: 0.001 shift max: 0.007 93 r_work: 0.14577 shift mean: 0.001 shift max: 0.009 94 r_work: 0.14578 shift mean: 0.001 shift max: 0.007 95 r_work: 0.14575 shift mean: 0.001 shift max: 0.007 96 r_work: 0.14574 shift mean: 0.001 shift max: 0.007 97 r_work: 0.14574 shift mean: 0.001 shift max: 0.008 98 r_work: 0.14574 shift mean: 0.001 shift max: 0.008 99 r_work: 0.14572 shift mean: 0.001 shift max: 0.009 100 r_work: 0.14573 shift mean: 0.001 shift max: 0.007 101 r_work: 0.14577 shift mean: 0.001 shift max: 0.011 102 2: Rw: 0.1458 Rf: 0.1635 Rf-Rw: 0.0177 bond: 0.014 angle: 1.72 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.47 cb: 0.00 shift start/prev: 0.126 0.027 rws(prev): 2.250 rws: 2.250 n_fev: 102 Optimal weight found. Stopping weight search. Best Rfree from above: 0.1635 Best restraints scale: 2.25 Best Rwork, Rfree (at refinement start): 0.1458 0.1636 At refinement start Rw: 0.1458 Rf: 0.1636 Rf-Rw: 0.0178 bond: 0.014 angle: 1.72 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.47 cb: 0.00 shift start/prev: 0.126 0.000 Refinement: r_work: 0.14583 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15845 shift mean: 0.002 shift max: 0.200 2 r_work: 0.15845 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15446 shift mean: 0.000 shift max: 0.038 4 r_work: 0.15051 shift mean: 0.000 shift max: 0.044 5 r_work: 0.14865 shift mean: 0.000 shift max: 0.026 6 r_work: 0.14761 shift mean: 0.000 shift max: 0.018 7 r_work: 0.14696 shift mean: 0.000 shift max: 0.014 8 r_work: 0.14656 shift mean: 0.000 shift max: 0.010 9 r_work: 0.14630 shift mean: 0.000 shift max: 0.008 10 r_work: 0.14613 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14603 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14598 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14593 shift mean: 0.000 shift max: 0.004 14 r_work: 0.14590 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14588 shift mean: 0.000 shift max: 0.003 16 r_work: 0.14586 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14585 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14585 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14584 shift mean: 0.000 shift max: 0.002 20 r_work: 0.14584 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14584 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14584 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14584 shift mean: 0.000 shift max: 0.002 24 r_work: 0.14585 shift mean: 0.000 shift max: 0.002 25 r_work: 0.14586 shift mean: 0.001 shift max: 0.003 26 r_work: 0.14588 shift mean: 0.001 shift max: 0.005 27 r_work: 0.14588 shift mean: 0.001 shift max: 0.004 28 r_work: 0.14588 shift mean: 0.001 shift max: 0.003 29 r_work: 0.14589 shift mean: 0.001 shift max: 0.004 30 r_work: 0.14588 shift mean: 0.000 shift max: 0.003 31 r_work: 0.14588 shift mean: 0.001 shift max: 0.004 32 r_work: 0.14588 shift mean: 0.001 shift max: 0.004 33 r_work: 0.14588 shift mean: 0.001 shift max: 0.007 34 r_work: 0.14590 shift mean: 0.001 shift max: 0.005 35 r_work: 0.14588 shift mean: 0.001 shift max: 0.008 36 r_work: 0.14588 shift mean: 0.001 shift max: 0.008 37 r_work: 0.14589 shift mean: 0.001 shift max: 0.012 38 r_work: 0.14589 shift mean: 0.001 shift max: 0.010 39 r_work: 0.14590 shift mean: 0.002 shift max: 0.015 40 r_work: 0.14589 shift mean: 0.002 shift max: 0.014 41 r_work: 0.14590 shift mean: 0.002 shift max: 0.016 42 r_work: 0.14590 shift mean: 0.001 shift max: 0.014 43 r_work: 0.14589 shift mean: 0.002 shift max: 0.016 44 r_work: 0.14589 shift mean: 0.002 shift max: 0.015 45 r_work: 0.14591 shift mean: 0.002 shift max: 0.015 46 r_work: 0.14592 shift mean: 0.001 shift max: 0.013 47 r_work: 0.14591 shift mean: 0.002 shift max: 0.016 48 r_work: 0.14592 shift mean: 0.001 shift max: 0.013 49 r_work: 0.14595 shift mean: 0.002 shift max: 0.015 50 r_work: 0.14595 shift mean: 0.001 shift max: 0.012 51 r_work: 0.14596 shift mean: 0.001 shift max: 0.013 52 0: Rw: 0.1460 Rf: 0.1637 Rf-Rw: 0.0177 bond: 0.014 angle: 1.73 clash: 1.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.48 cb: 0.00 shift start/prev: 0.134 0.028 n_fev: 52 r_work: 0.14596 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16504 shift mean: 0.007 shift max: 0.200 2 r_work: 0.16504 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15901 shift mean: 0.001 shift max: 0.039 4 r_work: 0.15381 shift mean: 0.001 shift max: 0.041 5 r_work: 0.15086 shift mean: 0.001 shift max: 0.027 6 r_work: 0.14913 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14802 shift mean: 0.000 shift max: 0.015 8 r_work: 0.14731 shift mean: 0.000 shift max: 0.011 9 r_work: 0.14685 shift mean: 0.000 shift max: 0.009 10 r_work: 0.14655 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14635 shift mean: 0.000 shift max: 0.006 12 r_work: 0.14621 shift mean: 0.000 shift max: 0.005 13 r_work: 0.14613 shift mean: 0.000 shift max: 0.004 14 r_work: 0.14606 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14602 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14599 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14598 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14596 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14595 shift mean: 0.000 shift max: 0.002 20 r_work: 0.14595 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14594 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14594 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14592 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14592 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14592 shift mean: 0.000 shift max: 0.002 26 r_work: 0.14591 shift mean: 0.001 shift max: 0.004 27 r_work: 0.14591 shift mean: 0.001 shift max: 0.004 28 r_work: 0.14591 shift mean: 0.001 shift max: 0.007 29 r_work: 0.14591 shift mean: 0.001 shift max: 0.006 30 r_work: 0.14591 shift mean: 0.001 shift max: 0.005 31 r_work: 0.14591 shift mean: 0.001 shift max: 0.006 32 r_work: 0.14591 shift mean: 0.001 shift max: 0.006 33 r_work: 0.14592 shift mean: 0.001 shift max: 0.004 34 r_work: 0.14592 shift mean: 0.001 shift max: 0.006 35 r_work: 0.14593 shift mean: 0.001 shift max: 0.005 36 r_work: 0.14594 shift mean: 0.001 shift max: 0.005 37 r_work: 0.14594 shift mean: 0.001 shift max: 0.006 38 r_work: 0.14594 shift mean: 0.001 shift max: 0.006 39 r_work: 0.14595 shift mean: 0.001 shift max: 0.005 40 r_work: 0.14594 shift mean: 0.001 shift max: 0.008 41 r_work: 0.14595 shift mean: 0.001 shift max: 0.005 42 r_work: 0.14596 shift mean: 0.001 shift max: 0.009 43 r_work: 0.14596 shift mean: 0.001 shift max: 0.008 44 r_work: 0.14597 shift mean: 0.001 shift max: 0.012 45 r_work: 0.14598 shift mean: 0.001 shift max: 0.008 46 r_work: 0.14600 shift mean: 0.001 shift max: 0.014 47 r_work: 0.14601 shift mean: 0.001 shift max: 0.008 48 r_work: 0.14602 shift mean: 0.001 shift max: 0.013 49 r_work: 0.14604 shift mean: 0.001 shift max: 0.008 50 r_work: 0.14603 shift mean: 0.001 shift max: 0.014 51 r_work: 0.14603 shift mean: 0.001 shift max: 0.011 52 1: Rw: 0.1460 Rf: 0.1641 Rf-Rw: 0.0180 bond: 0.014 angle: 1.73 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.49 cb: 0.00 shift start/prev: 0.141 0.022 n_fev: 52 r_work: 0.14603 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16502 shift mean: 0.006 shift max: 0.200 2 r_work: 0.16502 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15901 shift mean: 0.001 shift max: 0.039 4 r_work: 0.15355 shift mean: 0.001 shift max: 0.045 5 r_work: 0.15060 shift mean: 0.001 shift max: 0.027 6 r_work: 0.14890 shift mean: 0.000 shift max: 0.019 7 r_work: 0.14783 shift mean: 0.000 shift max: 0.014 8 r_work: 0.14718 shift mean: 0.000 shift max: 0.011 9 r_work: 0.14676 shift mean: 0.000 shift max: 0.009 10 r_work: 0.14649 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14634 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14621 shift mean: 0.000 shift max: 0.005 13 r_work: 0.14616 shift mean: 0.000 shift max: 0.003 14 r_work: 0.14611 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14607 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14605 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14604 shift mean: 0.000 shift max: 0.001 18 r_work: 0.14601 shift mean: 0.000 shift max: 0.002 19 r_work: 0.14600 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14600 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14599 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14599 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14599 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14598 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14598 shift mean: 0.000 shift max: 0.002 26 r_work: 0.14598 shift mean: 0.000 shift max: 0.003 27 r_work: 0.14596 shift mean: 0.001 shift max: 0.004 28 r_work: 0.14596 shift mean: 0.001 shift max: 0.005 29 r_work: 0.14596 shift mean: 0.001 shift max: 0.007 30 r_work: 0.14596 shift mean: 0.001 shift max: 0.005 31 r_work: 0.14597 shift mean: 0.001 shift max: 0.005 32 r_work: 0.14597 shift mean: 0.001 shift max: 0.005 33 r_work: 0.14597 shift mean: 0.001 shift max: 0.006 34 r_work: 0.14597 shift mean: 0.000 shift max: 0.004 35 r_work: 0.14597 shift mean: 0.001 shift max: 0.006 36 r_work: 0.14598 shift mean: 0.001 shift max: 0.006 37 r_work: 0.14599 shift mean: 0.001 shift max: 0.005 38 r_work: 0.14601 shift mean: 0.001 shift max: 0.007 39 r_work: 0.14602 shift mean: 0.001 shift max: 0.007 40 r_work: 0.14603 shift mean: 0.001 shift max: 0.008 41 r_work: 0.14605 shift mean: 0.001 shift max: 0.009 42 r_work: 0.14607 shift mean: 0.001 shift max: 0.012 43 r_work: 0.14608 shift mean: 0.001 shift max: 0.008 44 r_work: 0.14610 shift mean: 0.001 shift max: 0.013 45 r_work: 0.14611 shift mean: 0.001 shift max: 0.009 46 r_work: 0.14612 shift mean: 0.001 shift max: 0.013 47 r_work: 0.14614 shift mean: 0.001 shift max: 0.011 48 r_work: 0.14616 shift mean: 0.001 shift max: 0.014 49 r_work: 0.14619 shift mean: 0.001 shift max: 0.016 50 r_work: 0.14623 shift mean: 0.001 shift max: 0.018 51 r_work: 0.14624 shift mean: 0.001 shift max: 0.016 52 2: Rw: 0.1462 Rf: 0.1644 Rf-Rw: 0.0182 bond: 0.014 angle: 1.74 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.47 cb: 0.00 shift start/prev: 0.147 0.020 n_fev: 52 r_work: 0.14624 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16468 shift mean: 0.009 shift max: 0.200 2 r_work: 0.16468 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15886 shift mean: 0.002 shift max: 0.039 4 r_work: 0.15354 shift mean: 0.002 shift max: 0.045 5 r_work: 0.15069 shift mean: 0.001 shift max: 0.028 6 r_work: 0.14910 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14810 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14744 shift mean: 0.000 shift max: 0.011 9 r_work: 0.14702 shift mean: 0.000 shift max: 0.009 10 r_work: 0.14675 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14657 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14646 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14639 shift mean: 0.000 shift max: 0.003 14 r_work: 0.14633 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14629 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14627 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14624 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14623 shift mean: 0.000 shift max: 0.002 19 r_work: 0.14623 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14622 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14621 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14620 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14620 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14619 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14619 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14618 shift mean: 0.000 shift max: 0.001 27 r_work: 0.14618 shift mean: 0.000 shift max: 0.002 28 r_work: 0.14617 shift mean: 0.000 shift max: 0.003 29 r_work: 0.14618 shift mean: 0.000 shift max: 0.003 30 r_work: 0.14617 shift mean: 0.000 shift max: 0.004 31 r_work: 0.14617 shift mean: 0.001 shift max: 0.005 32 r_work: 0.14617 shift mean: 0.001 shift max: 0.007 33 r_work: 0.14617 shift mean: 0.001 shift max: 0.008 34 r_work: 0.14618 shift mean: 0.001 shift max: 0.006 35 r_work: 0.14618 shift mean: 0.001 shift max: 0.009 36 r_work: 0.14620 shift mean: 0.001 shift max: 0.005 37 r_work: 0.14620 shift mean: 0.001 shift max: 0.007 38 r_work: 0.14620 shift mean: 0.001 shift max: 0.005 39 r_work: 0.14621 shift mean: 0.001 shift max: 0.006 40 r_work: 0.14623 shift mean: 0.000 shift max: 0.005 41 r_work: 0.14624 shift mean: 0.000 shift max: 0.005 42 r_work: 0.14624 shift mean: 0.001 shift max: 0.006 43 r_work: 0.14625 shift mean: 0.001 shift max: 0.007 44 r_work: 0.14626 shift mean: 0.001 shift max: 0.007 45 r_work: 0.14627 shift mean: 0.001 shift max: 0.010 46 r_work: 0.14628 shift mean: 0.001 shift max: 0.008 47 r_work: 0.14629 shift mean: 0.001 shift max: 0.011 48 r_work: 0.14630 shift mean: 0.001 shift max: 0.010 49 r_work: 0.14631 shift mean: 0.001 shift max: 0.011 50 r_work: 0.14632 shift mean: 0.001 shift max: 0.012 51 r_work: 0.14631 shift mean: 0.001 shift max: 0.011 52 3: Rw: 0.1463 Rf: 0.1645 Rf-Rw: 0.0182 bond: 0.014 angle: 1.75 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.46 cb: 0.00 shift start/prev: 0.152 0.016 n_fev: 52 r_work: 0.14631 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16014 shift mean: 0.012 shift max: 0.200 2 r_work: 0.16014 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15571 shift mean: 0.002 shift max: 0.037 4 r_work: 0.15218 shift mean: 0.002 shift max: 0.034 5 r_work: 0.14997 shift mean: 0.001 shift max: 0.025 6 r_work: 0.14866 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14782 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14729 shift mean: 0.001 shift max: 0.011 9 r_work: 0.14695 shift mean: 0.000 shift max: 0.008 10 r_work: 0.14675 shift mean: 0.000 shift max: 0.006 11 r_work: 0.14660 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14649 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14643 shift mean: 0.000 shift max: 0.003 14 r_work: 0.14639 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14635 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14633 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14631 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14630 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14629 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14629 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14628 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14627 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14627 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14627 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14627 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14627 shift mean: 0.000 shift max: 0.002 27 r_work: 0.14627 shift mean: 0.000 shift max: 0.002 28 r_work: 0.14627 shift mean: 0.000 shift max: 0.003 29 r_work: 0.14629 shift mean: 0.000 shift max: 0.004 30 r_work: 0.14629 shift mean: 0.000 shift max: 0.004 31 r_work: 0.14631 shift mean: 0.001 shift max: 0.008 32 r_work: 0.14632 shift mean: 0.001 shift max: 0.006 33 r_work: 0.14634 shift mean: 0.001 shift max: 0.008 34 r_work: 0.14636 shift mean: 0.001 shift max: 0.012 35 r_work: 0.14637 shift mean: 0.001 shift max: 0.007 36 r_work: 0.14638 shift mean: 0.001 shift max: 0.009 37 r_work: 0.14638 shift mean: 0.001 shift max: 0.010 38 r_work: 0.14638 shift mean: 0.001 shift max: 0.007 39 r_work: 0.14640 shift mean: 0.001 shift max: 0.007 40 r_work: 0.14640 shift mean: 0.001 shift max: 0.006 41 r_work: 0.14641 shift mean: 0.001 shift max: 0.006 42 r_work: 0.14642 shift mean: 0.000 shift max: 0.005 43 r_work: 0.14643 shift mean: 0.001 shift max: 0.007 44 r_work: 0.14644 shift mean: 0.000 shift max: 0.005 45 r_work: 0.14646 shift mean: 0.001 shift max: 0.010 46 r_work: 0.14648 shift mean: 0.000 shift max: 0.005 47 r_work: 0.14651 shift mean: 0.001 shift max: 0.010 48 r_work: 0.14653 shift mean: 0.001 shift max: 0.012 49 r_work: 0.14655 shift mean: 0.001 shift max: 0.012 50 r_work: 0.14658 shift mean: 0.001 shift max: 0.013 51 r_work: 0.14663 shift mean: 0.001 shift max: 0.018 52 4: Rw: 0.1466 Rf: 0.1649 Rf-Rw: 0.0183 bond: 0.014 angle: 1.74 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.48 cb: 0.00 shift start/prev: 0.157 0.017 n_fev: 52 At refinement end: Rw: 0.1466 Rf: 0.1649 Rf-Rw: 0.0183 bond: 0.014 angle: 1.74 clash: 2.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.48 cb: 0.00 shift start/prev: 0.157 0.017 Best Rwork, Rfree (after refinement): 0.1466 0.1649 See 2FMA_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 598.33 seconds wall clock time: 10 minutes 17.73 seconds (617.73 seconds total) /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/ase/__init__.py:21: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. if LooseVersion(np.__version__) < '1.9': /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/setuptools/_distutils/version.py:346: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. other = LooseVersion(other)