Starting qr.refine on Mon May 20 23:09:30 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1fb5/1fb5.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fb5.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=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1fb5/1fb5.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1fb5/1fb5.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fb5.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fb5.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_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.4484 0.4500 0.4248 n_refl.: 13583 re-set all scales: r(all,work,free)=0.4484 0.4500 0.4248 n_refl.: 13583 remove outliers: r(all,work,free)=0.4483 0.4499 0.4248 n_refl.: 13580 bulk-solvent and scaling: r(all,work,free)=0.2542 0.2531 0.2738 n_refl.: 13580 remove outliers: r(all,work,free)=0.2542 0.2531 0.2738 n_refl.: 13580 Resolution Compl Nwork Nfree R_work kiso kani kmask 55.689-19.469 90.27 94 8 0.4888 2067.892 1698.342 1.968 1.209 0.400 19.362-15.234 92.45 91 7 0.3747 1916.684 1771.293 1.679 1.204 0.353 15.182-11.849 95.91 195 16 0.2480 2257.696 2166.057 1.874 1.195 0.346 11.824-9.235 95.44 396 23 0.1963 2492.155 2450.332 1.806 1.172 0.343 9.223-7.200 96.44 830 38 0.2379 1796.920 1746.076 1.757 1.136 0.340 7.195-5.615 96.35 1675 92 0.2860 1194.647 1121.799 1.695 1.075 0.290 5.612-4.379 97.24 3486 178 0.2364 1296.011 1231.380 1.714 0.973 0.240 4.378-3.502 95.73 6123 328 0.2565 1015.518 946.501 2.080 0.817 0.164 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.9284 b_overall=8.5123 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2531 r_free=0.2738 ------------------------------------------------------------------------------- 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 = 0.01 max_angle_rmsd = 1.7 stop_one_found_first_good_weight = False 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 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 196": "OD1" <-> "OD2" Residue "A TYR 223": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 226": "OD1" <-> "OD2" Residue "A GLU 271": "OE1" <-> "OE2" Residue "A TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" 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: 5100 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 5082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 5082 Classifications: {'peptide': 320} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 306} Chain: "A" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 18 Classifications: {'peptide': 1} Time building chain proxies: 0.68, per 1000 atoms: 0.13 Number of scatterers: 5100 At special positions: 0 Unit cell: (184.7, 184.7, 184.7, 90, 90, 90) Space group: P 43 3 2 (No. 212) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 11 16.00 O 476 8.00 N 427 7.00 C 1617 6.00 H 2569 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=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 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: 1.01 Adding C-beta torsion restraints... Number of C-beta restraints generated: 602 Time building geometry restraints manager: 1.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 2567 1.13 - 1.30: 419 1.30 - 1.47: 1004 1.47 - 1.64: 1141 1.64 - 1.82: 20 Bond restraints: 5151 Sorted by residual: bond pdb=" N NVA A 900 " pdb=" H NVA A 900 " ideal model delta sigma weight residual 0.860 1.010 -0.150 2.00e-02 2.50e+03 5.63e+01 bond pdb=" CA NVA A 900 " pdb=" HA NVA A 900 " ideal model delta sigma weight residual 0.970 1.089 -0.119 2.00e-02 2.50e+03 3.54e+01 bond pdb=" CE1 HIS A 255 " pdb=" NE2 HIS A 255 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.29e+00 bond pdb=" CE1 HIS A 107 " pdb=" NE2 HIS A 107 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.27e+00 bond pdb=" ND1 HIS A 182 " pdb=" CE1 HIS A 182 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.16e+00 ... (remaining 5146 not shown) Histogram of bond angle deviations from ideal: 97.15 - 104.49: 95 104.49 - 111.83: 5513 111.83 - 119.18: 1886 119.18 - 126.52: 1794 126.52 - 133.87: 56 Bond angle restraints: 9344 Sorted by residual: angle pdb=" CA ASP A 314 " pdb=" CB ASP A 314 " pdb=" CG ASP A 314 " ideal model delta sigma weight residual 112.60 118.06 -5.46 1.00e+00 1.00e+00 2.98e+01 angle pdb=" C THR A 112 " pdb=" CA THR A 112 " pdb=" CB THR A 112 " ideal model delta sigma weight residual 109.10 120.04 -10.94 2.20e+00 2.07e-01 2.47e+01 angle pdb=" CA ASP A 41 " pdb=" CB ASP A 41 " pdb=" CG ASP A 41 " ideal model delta sigma weight residual 112.60 117.52 -4.92 1.00e+00 1.00e+00 2.42e+01 angle pdb=" CA HIS A 117 " pdb=" CB HIS A 117 " pdb=" CG HIS A 117 " ideal model delta sigma weight residual 113.80 109.19 4.61 1.00e+00 1.00e+00 2.12e+01 angle pdb=" CA PHE A 324 " pdb=" CB PHE A 324 " pdb=" CG PHE A 324 " ideal model delta sigma weight residual 113.80 109.35 4.45 1.00e+00 1.00e+00 1.98e+01 ... (remaining 9339 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.63: 2268 22.63 - 45.27: 100 45.27 - 67.90: 38 67.90 - 90.54: 3 90.54 - 113.17: 1 Dihedral angle restraints: 2410 sinusoidal: 1325 harmonic: 1085 Sorted by residual: dihedral pdb=" C THR A 112 " pdb=" N THR A 112 " pdb=" CA THR A 112 " pdb=" CB THR A 112 " ideal model delta harmonic sigma weight residual -122.00 -133.74 11.74 0 2.50e+00 1.60e-01 2.21e+01 dihedral pdb=" CA ARG A 40 " pdb=" C ARG A 40 " pdb=" N ASP A 41 " pdb=" CA ASP A 41 " ideal model delta harmonic sigma weight residual 180.00 158.87 21.13 0 5.00e+00 4.00e-02 1.79e+01 dihedral pdb=" CA HIS A 168 " pdb=" C HIS A 168 " pdb=" N PRO A 169 " pdb=" CA PRO A 169 " ideal model delta harmonic sigma weight residual 180.00 -159.43 -20.57 0 5.00e+00 4.00e-02 1.69e+01 ... (remaining 2407 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 204 0.084 - 0.169: 120 0.169 - 0.253: 49 0.253 - 0.338: 20 0.338 - 0.422: 4 Chirality restraints: 397 Sorted by residual: chirality pdb=" CA LEU A 124 " pdb=" N LEU A 124 " pdb=" C LEU A 124 " pdb=" CB LEU A 124 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.45e+00 chirality pdb=" CA THR A 112 " pdb=" N THR A 112 " pdb=" C THR A 112 " pdb=" CB THR A 112 " both_signs ideal model delta sigma weight residual False 2.53 2.16 0.37 2.00e-01 2.50e+01 3.36e+00 chirality pdb=" CA PHE A 324 " pdb=" N PHE A 324 " pdb=" C PHE A 324 " pdb=" CB PHE A 324 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.11e+00 ... (remaining 394 not shown) Planarity restraints: 747 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 270 " -0.440 9.50e-02 1.11e+02 2.02e-01 4.54e+02 pdb=" NE ARG A 270 " -0.025 2.00e-02 2.50e+03 pdb=" CZ ARG A 270 " -0.065 2.00e-02 2.50e+03 pdb=" NH1 ARG A 270 " -0.153 2.00e-02 2.50e+03 pdb=" NH2 ARG A 270 " -0.076 2.00e-02 2.50e+03 pdb="HH11 ARG A 270 " 0.290 2.00e-02 2.50e+03 pdb="HH12 ARG A 270 " -0.162 2.00e-02 2.50e+03 pdb="HH21 ARG A 270 " 0.048 2.00e-02 2.50e+03 pdb="HH22 ARG A 270 " 0.162 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 198 " -0.129 2.00e-02 2.50e+03 1.31e-01 2.58e+02 pdb=" CG ASN A 198 " 0.021 2.00e-02 2.50e+03 pdb=" OD1 ASN A 198 " 0.127 2.00e-02 2.50e+03 pdb=" ND2 ASN A 198 " -0.064 2.00e-02 2.50e+03 pdb="HD21 ASN A 198 " -0.158 2.00e-02 2.50e+03 pdb="HD22 ASN A 198 " 0.203 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 66 " 0.020 9.50e-02 1.11e+02 1.07e-01 2.56e+02 pdb=" NE ARG A 66 " 0.012 2.00e-02 2.50e+03 pdb=" CZ ARG A 66 " 0.054 2.00e-02 2.50e+03 pdb=" NH1 ARG A 66 " 0.100 2.00e-02 2.50e+03 pdb=" NH2 ARG A 66 " 0.119 2.00e-02 2.50e+03 pdb="HH11 ARG A 66 " -0.189 2.00e-02 2.50e+03 pdb="HH12 ARG A 66 " 0.110 2.00e-02 2.50e+03 pdb="HH21 ARG A 66 " -0.047 2.00e-02 2.50e+03 pdb="HH22 ARG A 66 " -0.159 2.00e-02 2.50e+03 ... (remaining 744 not shown) Histogram of nonbonded interaction distances: 1.32 - 1.98: 161 1.98 - 2.63: 6400 2.63 - 3.29: 16677 3.29 - 3.94: 22061 3.94 - 4.60: 33744 Nonbonded interactions: 79043 Sorted by model distance: nonbonded pdb=" O LYS A 153 " pdb=" HG SER A 288 " model vdw sym.op. 1.320 1.800 x+1/4,z-1/4,-y+7/4 nonbonded pdb=" HB1 ALA A 152 " pdb=" HZ1 LYS A 292 " model vdw sym.op. 1.466 2.170 x+1/4,z-1/4,-y+7/4 nonbonded pdb=" HZ2 LYS A 68 " pdb=" OE2 GLU A 328 " model vdw 1.588 1.800 nonbonded pdb=" HG SER A 296 " pdb=" HB3 NVA A 900 " model vdw sym.op. 1.600 2.170 x-1/4,-z+7/4,y+1/4 nonbonded pdb=" HZ2 LYS A 64 " pdb=" OE2 GLU A 181 " model vdw 1.607 1.800 ... (remaining 79038 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 11 15.96 2 O 476 7.97 2 N 427 6.97 2 C 1617 5.97 2 H 2569 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 Start: Rw: 0.2531 Rf: 0.2738 Rf-Rw: 0.0207 bond: 0.009 angle: 1.67 clash: 1.6 rota: 7.64 rama: f: 92.77 o: 1.26 Z: -3.04 cb: 0.66 shift start/prev: 0.018 0.018 Optimal weight search: Data weight (initial): 112.16512395031047 r_work: 0.25306 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25245 shift mean: 0.001 shift max: 0.200 2 r_work: 0.25244 shift mean: 0.000 shift max: 0.013 3 r_work: 0.25241 shift mean: 0.000 shift max: 0.010 4 r_work: 0.25237 shift mean: 0.000 shift max: 0.013 5 r_work: 0.25230 shift mean: 0.000 shift max: 0.014 6 r_work: 0.25222 shift mean: 0.000 shift max: 0.016 7 r_work: 0.25210 shift mean: 0.000 shift max: 0.016 8 r_work: 0.25195 shift mean: 0.000 shift max: 0.019 9 r_work: 0.25176 shift mean: 0.000 shift max: 0.023 10 r_work: 0.25152 shift mean: 0.000 shift max: 0.029 11 r_work: 0.25117 shift mean: 0.001 shift max: 0.036 12 r_work: 0.25065 shift mean: 0.001 shift max: 0.041 13 r_work: 0.24969 shift mean: 0.002 shift max: 0.063 14 r_work: 0.24904 shift mean: 0.001 shift max: 0.042 15 r_work: 0.24821 shift mean: 0.002 shift max: 0.049 16 r_work: 0.24707 shift mean: 0.002 shift max: 0.062 17 r_work: 0.24619 shift mean: 0.002 shift max: 0.050 18 r_work: 0.24499 shift mean: 0.003 shift max: 0.067 19 r_work: 0.24408 shift mean: 0.002 shift max: 0.050 20 r_work: 0.24314 shift mean: 0.002 shift max: 0.051 21 r_work: 0.24204 shift mean: 0.003 shift max: 0.059 22 r_work: 0.24121 shift mean: 0.002 shift max: 0.043 23 r_work: 0.24019 shift mean: 0.003 shift max: 0.053 24 r_work: 0.23940 shift mean: 0.002 shift max: 0.041 25 r_work: 0.23849 shift mean: 0.003 shift max: 0.049 26 r_work: 0.23766 shift mean: 0.003 shift max: 0.046 27 r_work: 0.23685 shift mean: 0.003 shift max: 0.046 28 r_work: 0.23597 shift mean: 0.003 shift max: 0.050 29 r_work: 0.23516 shift mean: 0.003 shift max: 0.046 30 r_work: 0.23432 shift mean: 0.003 shift max: 0.047 31 r_work: 0.23354 shift mean: 0.003 shift max: 0.045 32 r_work: 0.23280 shift mean: 0.003 shift max: 0.042 33 r_work: 0.23206 shift mean: 0.003 shift max: 0.040 34 r_work: 0.23142 shift mean: 0.003 shift max: 0.037 35 r_work: 0.23072 shift mean: 0.003 shift max: 0.043 36 r_work: 0.23013 shift mean: 0.003 shift max: 0.039 37 r_work: 0.22946 shift mean: 0.003 shift max: 0.045 38 r_work: 0.22893 shift mean: 0.003 shift max: 0.040 39 r_work: 0.22840 shift mean: 0.003 shift max: 0.044 40 r_work: 0.22783 shift mean: 0.003 shift max: 0.046 41 r_work: 0.22733 shift mean: 0.003 shift max: 0.044 42 r_work: 0.22681 shift mean: 0.003 shift max: 0.050 43 r_work: 0.22637 shift mean: 0.003 shift max: 0.047 44 r_work: 0.22592 shift mean: 0.003 shift max: 0.047 45 r_work: 0.22547 shift mean: 0.003 shift max: 0.052 46 r_work: 0.22516 shift mean: 0.002 shift max: 0.037 47 r_work: 0.22481 shift mean: 0.003 shift max: 0.042 48 r_work: 0.22447 shift mean: 0.002 shift max: 0.042 49 r_work: 0.22418 shift mean: 0.002 shift max: 0.039 50 r_work: 0.22394 shift mean: 0.002 shift max: 0.036 51 r_work: 0.22373 shift mean: 0.002 shift max: 0.028 52 r_work: 0.22351 shift mean: 0.002 shift max: 0.027 53 r_work: 0.22334 shift mean: 0.002 shift max: 0.020 54 r_work: 0.22313 shift mean: 0.002 shift max: 0.020 55 r_work: 0.22297 shift mean: 0.002 shift max: 0.019 56 r_work: 0.22281 shift mean: 0.002 shift max: 0.017 57 r_work: 0.22262 shift mean: 0.002 shift max: 0.022 58 r_work: 0.22250 shift mean: 0.001 shift max: 0.015 59 r_work: 0.22232 shift mean: 0.002 shift max: 0.020 60 r_work: 0.22215 shift mean: 0.002 shift max: 0.019 61 r_work: 0.22200 shift mean: 0.002 shift max: 0.022 62 r_work: 0.22179 shift mean: 0.002 shift max: 0.024 63 r_work: 0.22169 shift mean: 0.002 shift max: 0.021 64 r_work: 0.22154 shift mean: 0.002 shift max: 0.024 65 r_work: 0.22141 shift mean: 0.002 shift max: 0.020 66 r_work: 0.22131 shift mean: 0.002 shift max: 0.020 67 r_work: 0.22119 shift mean: 0.002 shift max: 0.021 68 r_work: 0.22108 shift mean: 0.001 shift max: 0.017 69 r_work: 0.22097 shift mean: 0.002 shift max: 0.020 70 r_work: 0.22090 shift mean: 0.001 shift max: 0.015 71 r_work: 0.22079 shift mean: 0.002 shift max: 0.017 72 r_work: 0.22071 shift mean: 0.001 shift max: 0.015 73 r_work: 0.22062 shift mean: 0.002 shift max: 0.017 74 r_work: 0.22056 shift mean: 0.002 shift max: 0.016 75 r_work: 0.22047 shift mean: 0.002 shift max: 0.016 76 r_work: 0.22038 shift mean: 0.002 shift max: 0.017 77 r_work: 0.22030 shift mean: 0.002 shift max: 0.016 78 r_work: 0.22022 shift mean: 0.002 shift max: 0.018 79 r_work: 0.22014 shift mean: 0.002 shift max: 0.017 80 r_work: 0.22007 shift mean: 0.002 shift max: 0.016 81 r_work: 0.21998 shift mean: 0.002 shift max: 0.019 82 r_work: 0.21991 shift mean: 0.001 shift max: 0.015 83 r_work: 0.21977 shift mean: 0.002 shift max: 0.019 84 r_work: 0.21967 shift mean: 0.001 shift max: 0.015 85 r_work: 0.21957 shift mean: 0.002 shift max: 0.018 86 r_work: 0.21946 shift mean: 0.002 shift max: 0.018 87 r_work: 0.21935 shift mean: 0.002 shift max: 0.019 88 r_work: 0.21923 shift mean: 0.002 shift max: 0.021 89 r_work: 0.21912 shift mean: 0.001 shift max: 0.018 90 r_work: 0.21901 shift mean: 0.001 shift max: 0.020 91 r_work: 0.21888 shift mean: 0.001 shift max: 0.019 92 r_work: 0.21880 shift mean: 0.001 shift max: 0.016 93 r_work: 0.21865 shift mean: 0.002 shift max: 0.020 94 r_work: 0.21857 shift mean: 0.001 shift max: 0.014 95 r_work: 0.21846 shift mean: 0.001 shift max: 0.017 96 r_work: 0.21836 shift mean: 0.001 shift max: 0.016 97 r_work: 0.21824 shift mean: 0.001 shift max: 0.016 98 r_work: 0.21814 shift mean: 0.001 shift max: 0.016 99 r_work: 0.21805 shift mean: 0.001 shift max: 0.013 100 r_work: 0.21796 shift mean: 0.001 shift max: 0.014 101 0: Rw: 0.2180 Rf: 0.2440 Rf-Rw: 0.0261 bond: 0.009 angle: 1.70 clash: 2.2 rota: 6.55 rama: f: 92.77 o: 1.26 Z: -2.98 cb: 0.33 shift start/prev: 0.159 0.142 rws(prev): 1.000 rws: 1.000 n_fev: 101 0: Rw: 0.2180 Rf: 0.2440 Rf-Rw: 0.0261 bond: 0.009 angle: 1.70 clash: 2.2 rota: 6.55 rama: f: 92.77 o: 1.26 Z: -2.98 cb: 0.33 shift start/prev: 0.159 0.142 rws(prev): 1.000 rws: 1.500 n_fev: 101 (NEXT) r_work: 0.25306 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25261 shift mean: 0.001 shift max: 0.200 2 r_work: 0.25260 shift mean: 0.000 shift max: 0.013 3 r_work: 0.25258 shift mean: 0.000 shift max: 0.010 4 r_work: 0.25255 shift mean: 0.000 shift max: 0.012 5 r_work: 0.25250 shift mean: 0.000 shift max: 0.014 6 r_work: 0.25245 shift mean: 0.000 shift max: 0.015 7 r_work: 0.25237 shift mean: 0.000 shift max: 0.015 8 r_work: 0.25228 shift mean: 0.000 shift max: 0.018 9 r_work: 0.25216 shift mean: 0.000 shift max: 0.021 10 r_work: 0.25200 shift mean: 0.000 shift max: 0.026 11 r_work: 0.25179 shift mean: 0.000 shift max: 0.033 12 r_work: 0.25147 shift mean: 0.001 shift max: 0.039 13 r_work: 0.25092 shift mean: 0.001 shift max: 0.053 14 r_work: 0.25049 shift mean: 0.001 shift max: 0.040 15 r_work: 0.24996 shift mean: 0.001 shift max: 0.041 16 r_work: 0.24921 shift mean: 0.002 shift max: 0.056 17 r_work: 0.24865 shift mean: 0.001 shift max: 0.044 18 r_work: 0.24790 shift mean: 0.002 shift max: 0.056 19 r_work: 0.24731 shift mean: 0.002 shift max: 0.044 20 r_work: 0.24670 shift mean: 0.002 shift max: 0.044 21 r_work: 0.24597 shift mean: 0.002 shift max: 0.051 22 r_work: 0.24543 shift mean: 0.002 shift max: 0.037 23 r_work: 0.24472 shift mean: 0.002 shift max: 0.047 24 r_work: 0.24419 shift mean: 0.002 shift max: 0.036 25 r_work: 0.24360 shift mean: 0.002 shift max: 0.042 26 r_work: 0.24300 shift mean: 0.002 shift max: 0.041 27 r_work: 0.24243 shift mean: 0.002 shift max: 0.040 28 r_work: 0.24179 shift mean: 0.002 shift max: 0.044 29 r_work: 0.24121 shift mean: 0.002 shift max: 0.041 30 r_work: 0.24060 shift mean: 0.002 shift max: 0.043 31 r_work: 0.24001 shift mean: 0.002 shift max: 0.042 32 r_work: 0.23944 shift mean: 0.002 shift max: 0.040 33 r_work: 0.23884 shift mean: 0.003 shift max: 0.041 34 r_work: 0.23834 shift mean: 0.002 shift max: 0.035 35 r_work: 0.23782 shift mean: 0.003 shift max: 0.036 36 r_work: 0.23731 shift mean: 0.002 shift max: 0.033 37 r_work: 0.23683 shift mean: 0.002 shift max: 0.035 38 r_work: 0.23633 shift mean: 0.002 shift max: 0.032 39 r_work: 0.23590 shift mean: 0.002 shift max: 0.034 40 r_work: 0.23546 shift mean: 0.002 shift max: 0.036 41 r_work: 0.23504 shift mean: 0.002 shift max: 0.035 42 r_work: 0.23463 shift mean: 0.002 shift max: 0.035 43 r_work: 0.23421 shift mean: 0.002 shift max: 0.037 44 r_work: 0.23390 shift mean: 0.002 shift max: 0.031 45 r_work: 0.23351 shift mean: 0.002 shift max: 0.040 46 r_work: 0.23318 shift mean: 0.002 shift max: 0.033 47 r_work: 0.23282 shift mean: 0.002 shift max: 0.041 48 r_work: 0.23247 shift mean: 0.002 shift max: 0.039 49 r_work: 0.23213 shift mean: 0.002 shift max: 0.043 50 r_work: 0.23181 shift mean: 0.002 shift max: 0.043 51 r_work: 0.23152 shift mean: 0.002 shift max: 0.040 52 r_work: 0.23122 shift mean: 0.002 shift max: 0.046 53 r_work: 0.23096 shift mean: 0.002 shift max: 0.037 54 r_work: 0.23072 shift mean: 0.002 shift max: 0.042 55 r_work: 0.23052 shift mean: 0.002 shift max: 0.039 56 r_work: 0.23030 shift mean: 0.002 shift max: 0.037 57 r_work: 0.23005 shift mean: 0.002 shift max: 0.044 58 r_work: 0.22983 shift mean: 0.002 shift max: 0.036 59 r_work: 0.22961 shift mean: 0.002 shift max: 0.041 60 r_work: 0.22940 shift mean: 0.002 shift max: 0.037 61 r_work: 0.22919 shift mean: 0.002 shift max: 0.036 62 r_work: 0.22899 shift mean: 0.002 shift max: 0.033 63 r_work: 0.22880 shift mean: 0.002 shift max: 0.031 64 r_work: 0.22863 shift mean: 0.002 shift max: 0.029 65 r_work: 0.22848 shift mean: 0.002 shift max: 0.024 66 r_work: 0.22831 shift mean: 0.002 shift max: 0.028 67 r_work: 0.22820 shift mean: 0.001 shift max: 0.020 68 r_work: 0.22806 shift mean: 0.002 shift max: 0.023 69 r_work: 0.22796 shift mean: 0.001 shift max: 0.018 70 r_work: 0.22786 shift mean: 0.001 shift max: 0.019 71 r_work: 0.22777 shift mean: 0.001 shift max: 0.018 72 r_work: 0.22767 shift mean: 0.001 shift max: 0.017 73 r_work: 0.22758 shift mean: 0.001 shift max: 0.016 74 r_work: 0.22750 shift mean: 0.001 shift max: 0.017 75 r_work: 0.22739 shift mean: 0.001 shift max: 0.017 76 r_work: 0.22728 shift mean: 0.001 shift max: 0.018 77 r_work: 0.22719 shift mean: 0.001 shift max: 0.017 78 r_work: 0.22709 shift mean: 0.002 shift max: 0.018 79 r_work: 0.22702 shift mean: 0.001 shift max: 0.015 80 r_work: 0.22695 shift mean: 0.001 shift max: 0.017 81 r_work: 0.22688 shift mean: 0.001 shift max: 0.014 82 r_work: 0.22681 shift mean: 0.001 shift max: 0.016 83 r_work: 0.22675 shift mean: 0.001 shift max: 0.015 84 r_work: 0.22668 shift mean: 0.001 shift max: 0.016 85 r_work: 0.22661 shift mean: 0.001 shift max: 0.016 86 r_work: 0.22656 shift mean: 0.001 shift max: 0.015 87 r_work: 0.22650 shift mean: 0.001 shift max: 0.015 88 r_work: 0.22646 shift mean: 0.001 shift max: 0.016 89 r_work: 0.22642 shift mean: 0.001 shift max: 0.013 90 r_work: 0.22635 shift mean: 0.001 shift max: 0.016 91 r_work: 0.22630 shift mean: 0.001 shift max: 0.013 92 r_work: 0.22624 shift mean: 0.001 shift max: 0.015 93 r_work: 0.22618 shift mean: 0.001 shift max: 0.015 94 r_work: 0.22611 shift mean: 0.001 shift max: 0.015 95 r_work: 0.22606 shift mean: 0.001 shift max: 0.015 96 r_work: 0.22602 shift mean: 0.001 shift max: 0.013 97 r_work: 0.22598 shift mean: 0.001 shift max: 0.015 98 r_work: 0.22592 shift mean: 0.001 shift max: 0.012 99 r_work: 0.22587 shift mean: 0.001 shift max: 0.013 100 r_work: 0.22582 shift mean: 0.001 shift max: 0.013 101 1: Rw: 0.2258 Rf: 0.2503 Rf-Rw: 0.0245 bond: 0.009 angle: 1.69 clash: 2.0 rota: 6.91 rama: f: 92.45 o: 1.26 Z: -2.88 cb: 0.33 shift start/prev: 0.134 0.035 rws(prev): 1.500 rws: 1.500 n_fev: 101 1: Rw: 0.2258 Rf: 0.2503 Rf-Rw: 0.0245 bond: 0.009 angle: 1.69 clash: 2.0 rota: 6.91 rama: f: 92.45 o: 1.26 Z: -2.88 cb: 0.33 shift start/prev: 0.134 0.035 rws(prev): 1.500 rws: 1.000 n_fev: 101 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2503 Best restraints scale: 1.5 Best Rwork, Rfree (at refinement start): 0.2278 0.2558 At refinement start Rw: 0.2278 Rf: 0.2558 Rf-Rw: 0.0280 bond: 0.009 angle: 1.69 clash: 2.0 rota: 6.91 rama: f: 92.45 o: 1.26 Z: -2.88 cb: 0.33 shift start/prev: 0.134 0.000 Refinement: r_work: 0.22778 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22690 shift mean: 0.003 shift max: 0.062 2 r_work: 0.22749 shift mean: 0.002 shift max: 0.043 3 r_work: 0.22753 shift mean: 0.000 shift max: 0.003 4 r_work: 0.22755 shift mean: 0.000 shift max: 0.003 5 r_work: 0.22757 shift mean: 0.000 shift max: 0.002 6 r_work: 0.22757 shift mean: 0.000 shift max: 0.002 7 r_work: 0.22757 shift mean: 0.000 shift max: 0.002 8 r_work: 0.22756 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22755 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22754 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22753 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22751 shift mean: 0.000 shift max: 0.001 13 r_work: 0.22748 shift mean: 0.000 shift max: 0.002 14 r_work: 0.22745 shift mean: 0.000 shift max: 0.002 15 r_work: 0.22739 shift mean: 0.000 shift max: 0.004 16 r_work: 0.22731 shift mean: 0.000 shift max: 0.005 17 r_work: 0.22718 shift mean: 0.001 shift max: 0.008 18 r_work: 0.22701 shift mean: 0.001 shift max: 0.010 19 r_work: 0.22689 shift mean: 0.001 shift max: 0.007 20 r_work: 0.22674 shift mean: 0.001 shift max: 0.007 21 r_work: 0.22663 shift mean: 0.001 shift max: 0.006 22 r_work: 0.22651 shift mean: 0.001 shift max: 0.007 23 r_work: 0.22637 shift mean: 0.001 shift max: 0.008 24 r_work: 0.22622 shift mean: 0.001 shift max: 0.010 25 r_work: 0.22603 shift mean: 0.001 shift max: 0.012 26 r_work: 0.22583 shift mean: 0.001 shift max: 0.014 27 r_work: 0.22558 shift mean: 0.001 shift max: 0.018 28 r_work: 0.22532 shift mean: 0.001 shift max: 0.019 29 r_work: 0.22502 shift mean: 0.002 shift max: 0.024 30 r_work: 0.22475 shift mean: 0.002 shift max: 0.023 31 r_work: 0.22442 shift mean: 0.002 shift max: 0.030 32 r_work: 0.22415 shift mean: 0.002 shift max: 0.026 33 r_work: 0.22380 shift mean: 0.002 shift max: 0.033 34 r_work: 0.22350 shift mean: 0.002 shift max: 0.030 35 r_work: 0.22322 shift mean: 0.002 shift max: 0.032 36 r_work: 0.22293 shift mean: 0.002 shift max: 0.032 37 r_work: 0.22267 shift mean: 0.002 shift max: 0.031 38 r_work: 0.22245 shift mean: 0.002 shift max: 0.029 39 r_work: 0.22223 shift mean: 0.002 shift max: 0.029 40 r_work: 0.22207 shift mean: 0.002 shift max: 0.022 41 r_work: 0.22190 shift mean: 0.002 shift max: 0.024 42 r_work: 0.22177 shift mean: 0.001 shift max: 0.019 43 r_work: 0.22165 shift mean: 0.002 shift max: 0.018 44 r_work: 0.22155 shift mean: 0.002 shift max: 0.018 45 r_work: 0.22148 shift mean: 0.001 shift max: 0.014 46 r_work: 0.22141 shift mean: 0.001 shift max: 0.015 47 r_work: 0.22137 shift mean: 0.001 shift max: 0.014 48 r_work: 0.22131 shift mean: 0.001 shift max: 0.015 49 r_work: 0.22130 shift mean: 0.001 shift max: 0.016 50 r_work: 0.22129 shift mean: 0.001 shift max: 0.013 51 r_work: 0.22128 shift mean: 0.001 shift max: 0.019 52 0: Rw: 0.2213 Rf: 0.2502 Rf-Rw: 0.0289 bond: 0.009 angle: 1.70 clash: 2.6 rota: 6.55 rama: f: 92.77 o: 1.26 Z: -2.97 cb: 0.33 shift start/prev: 0.169 0.044 n_fev: 52 r_work: 0.22128 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22120 shift mean: 0.005 shift max: 0.105 2 r_work: 0.22128 shift mean: 0.004 shift max: 0.092 3 r_work: 0.22128 shift mean: 0.000 shift max: 0.002 4 r_work: 0.22128 shift mean: 0.000 shift max: 0.002 5 r_work: 0.22128 shift mean: 0.000 shift max: 0.001 6 r_work: 0.22128 shift mean: 0.000 shift max: 0.001 7 r_work: 0.22128 shift mean: 0.000 shift max: 0.001 8 r_work: 0.22127 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22127 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22127 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22127 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22126 shift mean: 0.000 shift max: 0.001 13 r_work: 0.22126 shift mean: 0.000 shift max: 0.001 14 r_work: 0.22125 shift mean: 0.000 shift max: 0.002 15 r_work: 0.22125 shift mean: 0.000 shift max: 0.003 16 r_work: 0.22124 shift mean: 0.000 shift max: 0.005 17 r_work: 0.22123 shift mean: 0.000 shift max: 0.008 18 r_work: 0.22123 shift mean: 0.001 shift max: 0.013 19 r_work: 0.22122 shift mean: 0.000 shift max: 0.010 20 r_work: 0.22121 shift mean: 0.000 shift max: 0.009 21 r_work: 0.22121 shift mean: 0.000 shift max: 0.009 22 r_work: 0.22120 shift mean: 0.000 shift max: 0.009 23 r_work: 0.22120 shift mean: 0.000 shift max: 0.010 24 r_work: 0.22119 shift mean: 0.000 shift max: 0.011 25 r_work: 0.22119 shift mean: 0.001 shift max: 0.014 26 r_work: 0.22117 shift mean: 0.001 shift max: 0.016 27 r_work: 0.22116 shift mean: 0.001 shift max: 0.018 28 r_work: 0.22115 shift mean: 0.001 shift max: 0.021 29 r_work: 0.22113 shift mean: 0.001 shift max: 0.022 30 r_work: 0.22112 shift mean: 0.001 shift max: 0.026 31 r_work: 0.22111 shift mean: 0.001 shift max: 0.026 32 r_work: 0.22109 shift mean: 0.001 shift max: 0.030 33 r_work: 0.22109 shift mean: 0.001 shift max: 0.030 34 r_work: 0.22108 shift mean: 0.001 shift max: 0.034 35 r_work: 0.22106 shift mean: 0.001 shift max: 0.033 36 r_work: 0.22106 shift mean: 0.001 shift max: 0.037 37 r_work: 0.22106 shift mean: 0.001 shift max: 0.033 38 r_work: 0.22106 shift mean: 0.001 shift max: 0.037 39 r_work: 0.22107 shift mean: 0.001 shift max: 0.030 40 r_work: 0.22107 shift mean: 0.001 shift max: 0.033 41 r_work: 0.22109 shift mean: 0.001 shift max: 0.025 42 r_work: 0.22110 shift mean: 0.001 shift max: 0.026 43 r_work: 0.22111 shift mean: 0.001 shift max: 0.020 44 r_work: 0.22113 shift mean: 0.001 shift max: 0.019 45 r_work: 0.22114 shift mean: 0.001 shift max: 0.016 46 r_work: 0.22116 shift mean: 0.001 shift max: 0.014 47 r_work: 0.22118 shift mean: 0.001 shift max: 0.013 48 r_work: 0.22119 shift mean: 0.001 shift max: 0.012 49 r_work: 0.22120 shift mean: 0.001 shift max: 0.010 50 r_work: 0.22119 shift mean: 0.001 shift max: 0.015 51 r_work: 0.22120 shift mean: 0.001 shift max: 0.011 52 1: Rw: 0.2212 Rf: 0.2492 Rf-Rw: 0.0280 bond: 0.009 angle: 1.70 clash: 2.6 rota: 6.55 rama: f: 92.45 o: 1.26 Z: -3.02 cb: 0.33 shift start/prev: 0.181 0.023 n_fev: 52 r_work: 0.22120 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22096 shift mean: 0.003 shift max: 0.042 2 r_work: 0.22115 shift mean: 0.002 shift max: 0.035 3 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 4 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 5 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 6 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 7 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 8 r_work: 0.22116 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22115 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22115 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22115 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22114 shift mean: 0.000 shift max: 0.001 13 r_work: 0.22113 shift mean: 0.000 shift max: 0.001 14 r_work: 0.22112 shift mean: 0.000 shift max: 0.002 15 r_work: 0.22110 shift mean: 0.000 shift max: 0.003 16 r_work: 0.22107 shift mean: 0.000 shift max: 0.004 17 r_work: 0.22103 shift mean: 0.000 shift max: 0.006 18 r_work: 0.22095 shift mean: 0.000 shift max: 0.009 19 r_work: 0.22091 shift mean: 0.000 shift max: 0.006 20 r_work: 0.22087 shift mean: 0.000 shift max: 0.006 21 r_work: 0.22082 shift mean: 0.000 shift max: 0.006 22 r_work: 0.22078 shift mean: 0.000 shift max: 0.006 23 r_work: 0.22073 shift mean: 0.000 shift max: 0.006 24 r_work: 0.22069 shift mean: 0.000 shift max: 0.007 25 r_work: 0.22063 shift mean: 0.000 shift max: 0.009 26 r_work: 0.22057 shift mean: 0.000 shift max: 0.009 27 r_work: 0.22051 shift mean: 0.001 shift max: 0.011 28 r_work: 0.22044 shift mean: 0.001 shift max: 0.012 29 r_work: 0.22039 shift mean: 0.001 shift max: 0.012 30 r_work: 0.22032 shift mean: 0.001 shift max: 0.012 31 r_work: 0.22024 shift mean: 0.001 shift max: 0.012 32 r_work: 0.22017 shift mean: 0.001 shift max: 0.013 33 r_work: 0.22011 shift mean: 0.001 shift max: 0.013 34 r_work: 0.22003 shift mean: 0.001 shift max: 0.013 35 r_work: 0.21995 shift mean: 0.001 shift max: 0.013 36 r_work: 0.21988 shift mean: 0.001 shift max: 0.013 37 r_work: 0.21981 shift mean: 0.001 shift max: 0.013 38 r_work: 0.21973 shift mean: 0.001 shift max: 0.013 39 r_work: 0.21968 shift mean: 0.001 shift max: 0.013 40 r_work: 0.21960 shift mean: 0.001 shift max: 0.014 41 r_work: 0.21954 shift mean: 0.001 shift max: 0.012 42 r_work: 0.21949 shift mean: 0.001 shift max: 0.014 43 r_work: 0.21944 shift mean: 0.001 shift max: 0.011 44 r_work: 0.21940 shift mean: 0.001 shift max: 0.013 45 r_work: 0.21937 shift mean: 0.001 shift max: 0.010 46 r_work: 0.21932 shift mean: 0.001 shift max: 0.013 47 r_work: 0.21931 shift mean: 0.001 shift max: 0.010 48 r_work: 0.21929 shift mean: 0.001 shift max: 0.015 49 r_work: 0.21927 shift mean: 0.001 shift max: 0.012 50 r_work: 0.21924 shift mean: 0.001 shift max: 0.019 51 r_work: 0.21921 shift mean: 0.001 shift max: 0.016 52 2: Rw: 0.2192 Rf: 0.2473 Rf-Rw: 0.0281 bond: 0.009 angle: 1.71 clash: 2.6 rota: 6.18 rama: f: 92.77 o: 1.26 Z: -3.02 cb: 0.33 shift start/prev: 0.194 0.021 n_fev: 52 r_work: 0.21921 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21923 shift mean: 0.003 shift max: 0.042 2 r_work: 0.21921 shift mean: 0.002 shift max: 0.034 3 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 4 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 5 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 6 r_work: 0.21920 shift mean: 0.000 shift max: 0.000 7 r_work: 0.21920 shift mean: 0.000 shift max: 0.000 8 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21922 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21921 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21922 shift mean: 0.000 shift max: 0.002 15 r_work: 0.21922 shift mean: 0.000 shift max: 0.003 16 r_work: 0.21923 shift mean: 0.000 shift max: 0.004 17 r_work: 0.21923 shift mean: 0.000 shift max: 0.006 18 r_work: 0.21923 shift mean: 0.000 shift max: 0.006 19 r_work: 0.21924 shift mean: 0.000 shift max: 0.004 20 r_work: 0.21924 shift mean: 0.000 shift max: 0.004 21 r_work: 0.21924 shift mean: 0.000 shift max: 0.004 22 r_work: 0.21925 shift mean: 0.000 shift max: 0.004 23 r_work: 0.21926 shift mean: 0.000 shift max: 0.004 24 r_work: 0.21925 shift mean: 0.000 shift max: 0.006 25 r_work: 0.21926 shift mean: 0.000 shift max: 0.006 26 r_work: 0.21927 shift mean: 0.000 shift max: 0.007 27 r_work: 0.21927 shift mean: 0.000 shift max: 0.007 28 r_work: 0.21927 shift mean: 0.001 shift max: 0.009 29 r_work: 0.21928 shift mean: 0.000 shift max: 0.006 30 r_work: 0.21929 shift mean: 0.001 shift max: 0.009 31 r_work: 0.21929 shift mean: 0.000 shift max: 0.007 32 r_work: 0.21930 shift mean: 0.001 shift max: 0.008 33 r_work: 0.21931 shift mean: 0.000 shift max: 0.007 34 r_work: 0.21932 shift mean: 0.001 shift max: 0.008 35 r_work: 0.21933 shift mean: 0.001 shift max: 0.007 36 r_work: 0.21933 shift mean: 0.001 shift max: 0.009 37 r_work: 0.21934 shift mean: 0.001 shift max: 0.007 38 r_work: 0.21936 shift mean: 0.001 shift max: 0.011 39 r_work: 0.21937 shift mean: 0.000 shift max: 0.007 40 r_work: 0.21939 shift mean: 0.001 shift max: 0.010 41 r_work: 0.21941 shift mean: 0.000 shift max: 0.007 42 r_work: 0.21942 shift mean: 0.001 shift max: 0.008 43 r_work: 0.21942 shift mean: 0.000 shift max: 0.007 44 r_work: 0.21942 shift mean: 0.000 shift max: 0.007 45 r_work: 0.21943 shift mean: 0.000 shift max: 0.007 46 r_work: 0.21944 shift mean: 0.000 shift max: 0.006 47 r_work: 0.21945 shift mean: 0.000 shift max: 0.006 48 r_work: 0.21945 shift mean: 0.000 shift max: 0.007 49 r_work: 0.21946 shift mean: 0.000 shift max: 0.006 50 r_work: 0.21946 shift mean: 0.001 shift max: 0.009 51 r_work: 0.21946 shift mean: 0.000 shift max: 0.007 52 3: Rw: 0.2195 Rf: 0.2477 Rf-Rw: 0.0283 bond: 0.009 angle: 1.71 clash: 2.4 rota: 6.18 rama: f: 92.77 o: 1.26 Z: -3.06 cb: 0.33 shift start/prev: 0.201 0.014 n_fev: 52 r_work: 0.21946 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21936 shift mean: 0.002 shift max: 0.028 2 r_work: 0.21944 shift mean: 0.001 shift max: 0.022 3 r_work: 0.21944 shift mean: 0.000 shift max: 0.001 4 r_work: 0.21944 shift mean: 0.000 shift max: 0.000 5 r_work: 0.21945 shift mean: 0.000 shift max: 0.000 6 r_work: 0.21944 shift mean: 0.000 shift max: 0.000 7 r_work: 0.21944 shift mean: 0.000 shift max: 0.000 8 r_work: 0.21945 shift mean: 0.000 shift max: 0.000 9 r_work: 0.21944 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21944 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21944 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21943 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21943 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21943 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21942 shift mean: 0.000 shift max: 0.002 16 r_work: 0.21940 shift mean: 0.000 shift max: 0.003 17 r_work: 0.21938 shift mean: 0.000 shift max: 0.005 18 r_work: 0.21936 shift mean: 0.000 shift max: 0.006 19 r_work: 0.21934 shift mean: 0.000 shift max: 0.005 20 r_work: 0.21933 shift mean: 0.000 shift max: 0.004 21 r_work: 0.21931 shift mean: 0.000 shift max: 0.005 22 r_work: 0.21929 shift mean: 0.000 shift max: 0.005 23 r_work: 0.21927 shift mean: 0.000 shift max: 0.005 24 r_work: 0.21925 shift mean: 0.000 shift max: 0.006 25 r_work: 0.21922 shift mean: 0.000 shift max: 0.007 26 r_work: 0.21920 shift mean: 0.000 shift max: 0.008 27 r_work: 0.21917 shift mean: 0.000 shift max: 0.008 28 r_work: 0.21913 shift mean: 0.000 shift max: 0.009 29 r_work: 0.21910 shift mean: 0.000 shift max: 0.009 30 r_work: 0.21908 shift mean: 0.000 shift max: 0.009 31 r_work: 0.21905 shift mean: 0.000 shift max: 0.008 32 r_work: 0.21901 shift mean: 0.000 shift max: 0.009 33 r_work: 0.21898 shift mean: 0.000 shift max: 0.008 34 r_work: 0.21895 shift mean: 0.001 shift max: 0.009 35 r_work: 0.21893 shift mean: 0.000 shift max: 0.007 36 r_work: 0.21889 shift mean: 0.001 shift max: 0.008 37 r_work: 0.21888 shift mean: 0.000 shift max: 0.006 38 r_work: 0.21885 shift mean: 0.001 shift max: 0.008 39 r_work: 0.21882 shift mean: 0.000 shift max: 0.005 40 r_work: 0.21881 shift mean: 0.001 shift max: 0.006 41 r_work: 0.21880 shift mean: 0.000 shift max: 0.004 42 r_work: 0.21879 shift mean: 0.000 shift max: 0.005 43 r_work: 0.21878 shift mean: 0.000 shift max: 0.004 44 r_work: 0.21877 shift mean: 0.000 shift max: 0.004 45 r_work: 0.21876 shift mean: 0.000 shift max: 0.003 46 r_work: 0.21875 shift mean: 0.000 shift max: 0.004 47 r_work: 0.21874 shift mean: 0.000 shift max: 0.003 48 r_work: 0.21873 shift mean: 0.000 shift max: 0.005 49 r_work: 0.21873 shift mean: 0.000 shift max: 0.004 50 r_work: 0.21871 shift mean: 0.001 shift max: 0.007 51 r_work: 0.21871 shift mean: 0.000 shift max: 0.005 52 4: Rw: 0.2187 Rf: 0.2470 Rf-Rw: 0.0283 bond: 0.009 angle: 1.71 clash: 2.6 rota: 6.18 rama: f: 92.45 o: 1.26 Z: -3.04 cb: 0.33 shift start/prev: 0.209 0.013 n_fev: 52 At refinement end: Rw: 0.2187 Rf: 0.2470 Rf-Rw: 0.0283 bond: 0.009 angle: 1.71 clash: 2.6 rota: 6.18 rama: f: 92.45 o: 1.26 Z: -3.04 cb: 0.33 shift start/prev: 0.209 0.013 Best Rwork, Rfree (after refinement): 0.2187 0.2470 See 1fb5_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 649.17 seconds wall clock time: 11 minutes 6.61 seconds (666.61 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)