Starting qr.refine on Mon May 20 22:10:25 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2fdq/2fdq.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2fdq.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/2fdq/2fdq.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2fdq/2fdq.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2fdq.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2fdq.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)=0.3695 0.3658 0.4341 n_refl.: 3901 re-set all scales: r(all,work,free)=0.3695 0.3658 0.4341 n_refl.: 3901 remove outliers: r(all,work,free)=0.3696 0.3658 0.4341 n_refl.: 3900 bulk-solvent and scaling: r(all,work,free)=0.1882 0.1878 0.1969 n_refl.: 3900 remove outliers: r(all,work,free)=0.1882 0.1878 0.1969 n_refl.: 3900 Resolution Compl Nwork Nfree R_work kiso kani kmask 24.555-11.554 100.00 97 4 0.1129 806.142 807.202 1.690 1.063 0.355 11.543-9.422 100.00 94 5 0.1329 788.584 774.799 1.737 1.050 0.350 9.405-7.656 100.00 172 7 0.1236 635.535 632.386 1.692 1.040 0.350 7.645-6.234 100.00 300 18 0.1685 465.459 456.630 1.604 1.025 0.350 6.230-5.074 100.00 574 24 0.1982 404.059 396.275 1.512 1.001 0.333 5.067-4.130 100.00 1040 46 0.1871 447.449 434.467 1.588 0.968 0.290 4.129-3.498 99.54 1446 73 0.2213 358.366 344.195 1.665 0.925 0.190 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.6418 b_overall=4.1567 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1878 r_free=0.1969 ------------------------------------------------------------------------------- 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 TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 22": "OD1" <-> "OD2" 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: 4164 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 1388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 1388 Classifications: {'peptide': 86} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 83} Chain: "B" Number of atoms: 1388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 1388 Classifications: {'peptide': 86} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 83} Chain: "C" Number of atoms: 1388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 1388 Classifications: {'peptide': 86} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 83} Time building chain proxies: 0.53, per 1000 atoms: 0.13 Number of scatterers: 4164 At special positions: 0 Unit cell: (49.11, 49.11, 130.48, 90, 90, 90) Space group: P 41 (No. 76) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 9 16.00 O 411 8.00 N 342 7.00 C 1326 6.00 H 2076 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: 0.77 Adding C-beta torsion restraints... Number of C-beta restraints generated: 486 Time building geometry restraints manager: 0.91 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: 2076 1.13 - 1.30: 375 1.30 - 1.47: 783 1.47 - 1.64: 951 1.64 - 1.82: 18 Bond restraints: 4203 Sorted by residual: bond pdb=" ND1 HIS A 30 " pdb=" CE1 HIS A 30 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.10e+00 bond pdb=" ND1 HIS B 30 " pdb=" CE1 HIS B 30 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.96e+00 bond pdb=" ND1 HIS C 30 " pdb=" CE1 HIS C 30 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.60e+00 bond pdb=" NZ LYS C 81 " pdb=" HZ1 LYS C 81 " ideal model delta sigma weight residual 1.040 1.007 0.033 2.00e-02 2.50e+03 2.73e+00 bond pdb=" NZ LYS B 81 " pdb=" HZ1 LYS B 81 " ideal model delta sigma weight residual 1.040 1.008 0.032 2.00e-02 2.50e+03 2.64e+00 ... (remaining 4198 not shown) Histogram of bond angle deviations from ideal: 98.60 - 105.74: 241 105.74 - 112.87: 4797 112.87 - 120.01: 1399 120.01 - 127.15: 1160 127.15 - 134.28: 38 Bond angle restraints: 7635 Sorted by residual: angle pdb=" CA ASP A 22 " pdb=" CB ASP A 22 " pdb=" CG ASP A 22 " ideal model delta sigma weight residual 112.60 117.48 -4.88 1.00e+00 1.00e+00 2.39e+01 angle pdb=" CA PHE A 49 " pdb=" CB PHE A 49 " pdb=" CG PHE A 49 " ideal model delta sigma weight residual 113.80 109.44 4.36 1.00e+00 1.00e+00 1.90e+01 angle pdb=" CD2 HIS B 30 " pdb=" NE2 HIS B 30 " pdb=" CE1 HIS B 30 " ideal model delta sigma weight residual 109.00 104.83 4.17 1.00e+00 1.00e+00 1.74e+01 angle pdb=" CD2 HIS C 30 " pdb=" NE2 HIS C 30 " pdb=" CE1 HIS C 30 " ideal model delta sigma weight residual 109.00 104.83 4.17 1.00e+00 1.00e+00 1.74e+01 angle pdb=" CD2 HIS A 30 " pdb=" NE2 HIS A 30 " pdb=" CE1 HIS A 30 " ideal model delta sigma weight residual 109.00 104.86 4.14 1.00e+00 1.00e+00 1.72e+01 ... (remaining 7630 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.31: 1813 17.31 - 34.62: 98 34.62 - 51.93: 25 51.93 - 69.24: 8 69.24 - 86.55: 3 Dihedral angle restraints: 1947 sinusoidal: 1056 harmonic: 891 Sorted by residual: dihedral pdb=" C MET C 46 " pdb=" N MET C 46 " pdb=" CA MET C 46 " pdb=" CB MET C 46 " ideal model delta harmonic sigma weight residual -122.60 -131.61 9.01 0 2.50e+00 1.60e-01 1.30e+01 dihedral pdb=" C MET B 46 " pdb=" N MET B 46 " pdb=" CA MET B 46 " pdb=" CB MET B 46 " ideal model delta harmonic sigma weight residual -122.60 -130.54 7.94 0 2.50e+00 1.60e-01 1.01e+01 dihedral pdb=" CA VAL C 36 " pdb=" C VAL C 36 " pdb=" N GLY C 37 " pdb=" CA GLY C 37 " ideal model delta harmonic sigma weight residual 180.00 -164.45 -15.55 0 5.00e+00 4.00e-02 9.67e+00 ... (remaining 1944 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.067: 133 0.067 - 0.134: 102 0.134 - 0.200: 38 0.200 - 0.267: 16 0.267 - 0.334: 2 Chirality restraints: 291 Sorted by residual: chirality pdb=" CA MET C 46 " pdb=" N MET C 46 " pdb=" C MET C 46 " pdb=" CB MET C 46 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.79e+00 chirality pdb=" CA MET B 46 " pdb=" N MET B 46 " pdb=" C MET B 46 " pdb=" CB MET B 46 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.97e+00 chirality pdb=" CB THR A 35 " pdb=" CA THR A 35 " pdb=" OG1 THR A 35 " pdb=" CG2 THR A 35 " both_signs ideal model delta sigma weight residual False 2.55 2.29 0.26 2.00e-01 2.50e+01 1.70e+00 ... (remaining 288 not shown) Planarity restraints: 612 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 43 " -0.192 9.50e-02 1.11e+02 1.01e-01 1.43e+02 pdb=" NE ARG B 43 " -0.027 2.00e-02 2.50e+03 pdb=" CZ ARG B 43 " -0.048 2.00e-02 2.50e+03 pdb=" NH1 ARG B 43 " -0.110 2.00e-02 2.50e+03 pdb=" NH2 ARG B 43 " -0.050 2.00e-02 2.50e+03 pdb="HH11 ARG B 43 " 0.167 2.00e-02 2.50e+03 pdb="HH12 ARG B 43 " -0.046 2.00e-02 2.50e+03 pdb="HH21 ARG B 43 " 0.073 2.00e-02 2.50e+03 pdb="HH22 ARG B 43 " 0.049 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 43 " -0.208 9.50e-02 1.11e+02 9.90e-02 1.18e+02 pdb=" NE ARG A 43 " -0.021 2.00e-02 2.50e+03 pdb=" CZ ARG A 43 " -0.039 2.00e-02 2.50e+03 pdb=" NH1 ARG A 43 " -0.121 2.00e-02 2.50e+03 pdb=" NH2 ARG A 43 " -0.015 2.00e-02 2.50e+03 pdb="HH11 ARG A 43 " 0.154 2.00e-02 2.50e+03 pdb="HH12 ARG A 43 " -0.031 2.00e-02 2.50e+03 pdb="HH21 ARG A 43 " 0.052 2.00e-02 2.50e+03 pdb="HH22 ARG A 43 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG C 43 " -0.058 9.50e-02 1.11e+02 5.69e-02 6.50e+01 pdb=" NE ARG C 43 " -0.005 2.00e-02 2.50e+03 pdb=" CZ ARG C 43 " 0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG C 43 " 0.107 2.00e-02 2.50e+03 pdb=" NH2 ARG C 43 " -0.058 2.00e-02 2.50e+03 pdb="HH11 ARG C 43 " -0.017 2.00e-02 2.50e+03 pdb="HH12 ARG C 43 " -0.084 2.00e-02 2.50e+03 pdb="HH21 ARG C 43 " -0.007 2.00e-02 2.50e+03 pdb="HH22 ARG C 43 " 0.059 2.00e-02 2.50e+03 ... (remaining 609 not shown) Histogram of nonbonded interaction distances: 1.51 - 2.13: 273 2.13 - 2.74: 7104 2.74 - 3.36: 12859 3.36 - 3.98: 16468 3.98 - 4.60: 24727 Nonbonded interactions: 61431 Sorted by model distance: nonbonded pdb="HD11 LEU C 47 " pdb=" HG3 PRO B 19 " model vdw sym.op. 1.508 2.340 x-1,y,z nonbonded pdb=" HG3 PRO B 19 " pdb="HD11 LEU C 47 " model vdw sym.op. 1.508 2.340 x+1,y,z nonbonded pdb=" HZ3 LYS C 76 " pdb=" OE2 GLU C 79 " model vdw 1.595 1.800 nonbonded pdb=" HZ2 LYS B 76 " pdb=" OE1 GLU B 79 " model vdw 1.612 1.800 nonbonded pdb=" HZ1 LYS A 50 " pdb=" OE2 GLU C 10 " model vdw 1.616 1.800 ... (remaining 61426 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 9 15.96 2 O 411 7.97 2 N 342 6.97 2 C 1326 5.97 2 H 2076 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: 0.1878 Rf: 0.1969 Rf-Rw: 0.0091 bond: 0.008 angle: 1.33 clash: 0.0 rota: 0.00 rama: f: 97.62 o: 0.00 Z: 0.27 cb: 0.00 shift start/prev: 0.020 0.020 Optimal weight search: Data weight (initial): 27.3910024628722 r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18186 shift mean: 0.007 shift max: 0.151 2 r_work: 0.18505 shift mean: 0.004 shift max: 0.082 3 r_work: 0.18542 shift mean: 0.000 shift max: 0.009 4 r_work: 0.18567 shift mean: 0.000 shift max: 0.006 5 r_work: 0.18583 shift mean: 0.000 shift max: 0.004 6 r_work: 0.18593 shift mean: 0.000 shift max: 0.003 7 r_work: 0.18596 shift mean: 0.000 shift max: 0.003 8 r_work: 0.18596 shift mean: 0.000 shift max: 0.003 9 r_work: 0.18593 shift mean: 0.000 shift max: 0.002 10 r_work: 0.18588 shift mean: 0.000 shift max: 0.002 11 r_work: 0.18581 shift mean: 0.000 shift max: 0.002 12 r_work: 0.18573 shift mean: 0.000 shift max: 0.002 13 r_work: 0.18561 shift mean: 0.000 shift max: 0.003 14 r_work: 0.18543 shift mean: 0.000 shift max: 0.004 15 r_work: 0.18518 shift mean: 0.000 shift max: 0.005 16 r_work: 0.18478 shift mean: 0.001 shift max: 0.007 17 r_work: 0.18418 shift mean: 0.001 shift max: 0.011 18 r_work: 0.18319 shift mean: 0.002 shift max: 0.017 19 r_work: 0.18191 shift mean: 0.002 shift max: 0.022 20 r_work: 0.18086 shift mean: 0.002 shift max: 0.018 21 r_work: 0.17958 shift mean: 0.002 shift max: 0.021 22 r_work: 0.17866 shift mean: 0.002 shift max: 0.015 23 r_work: 0.17775 shift mean: 0.002 shift max: 0.016 24 r_work: 0.17667 shift mean: 0.002 shift max: 0.021 25 r_work: 0.17584 shift mean: 0.002 shift max: 0.016 26 r_work: 0.17483 shift mean: 0.002 shift max: 0.022 27 r_work: 0.17397 shift mean: 0.002 shift max: 0.020 28 r_work: 0.17308 shift mean: 0.002 shift max: 0.022 29 r_work: 0.17224 shift mean: 0.002 shift max: 0.022 30 r_work: 0.17153 shift mean: 0.002 shift max: 0.022 31 r_work: 0.17079 shift mean: 0.002 shift max: 0.023 32 r_work: 0.17015 shift mean: 0.002 shift max: 0.022 33 r_work: 0.16960 shift mean: 0.002 shift max: 0.021 34 r_work: 0.16905 shift mean: 0.002 shift max: 0.021 35 r_work: 0.16856 shift mean: 0.002 shift max: 0.019 36 r_work: 0.16808 shift mean: 0.002 shift max: 0.019 37 r_work: 0.16764 shift mean: 0.002 shift max: 0.018 38 r_work: 0.16722 shift mean: 0.002 shift max: 0.018 39 r_work: 0.16685 shift mean: 0.002 shift max: 0.017 40 r_work: 0.16647 shift mean: 0.002 shift max: 0.016 41 r_work: 0.16611 shift mean: 0.002 shift max: 0.015 42 r_work: 0.16582 shift mean: 0.002 shift max: 0.014 43 r_work: 0.16554 shift mean: 0.002 shift max: 0.014 44 r_work: 0.16533 shift mean: 0.002 shift max: 0.013 45 r_work: 0.16508 shift mean: 0.002 shift max: 0.012 46 r_work: 0.16484 shift mean: 0.002 shift max: 0.012 47 r_work: 0.16466 shift mean: 0.002 shift max: 0.011 48 r_work: 0.16453 shift mean: 0.002 shift max: 0.012 49 r_work: 0.16438 shift mean: 0.002 shift max: 0.011 50 r_work: 0.16422 shift mean: 0.002 shift max: 0.012 51 r_work: 0.16410 shift mean: 0.001 shift max: 0.011 52 r_work: 0.16398 shift mean: 0.001 shift max: 0.011 53 r_work: 0.16388 shift mean: 0.001 shift max: 0.011 54 r_work: 0.16378 shift mean: 0.002 shift max: 0.011 55 r_work: 0.16368 shift mean: 0.001 shift max: 0.010 56 r_work: 0.16358 shift mean: 0.001 shift max: 0.010 57 r_work: 0.16352 shift mean: 0.001 shift max: 0.010 58 r_work: 0.16342 shift mean: 0.001 shift max: 0.010 59 r_work: 0.16336 shift mean: 0.001 shift max: 0.010 60 r_work: 0.16327 shift mean: 0.001 shift max: 0.010 61 r_work: 0.16318 shift mean: 0.001 shift max: 0.010 62 r_work: 0.16310 shift mean: 0.001 shift max: 0.010 63 r_work: 0.16304 shift mean: 0.001 shift max: 0.010 64 r_work: 0.16298 shift mean: 0.001 shift max: 0.010 65 r_work: 0.16291 shift mean: 0.001 shift max: 0.011 66 r_work: 0.16285 shift mean: 0.001 shift max: 0.011 67 r_work: 0.16279 shift mean: 0.001 shift max: 0.011 68 r_work: 0.16271 shift mean: 0.001 shift max: 0.012 69 r_work: 0.16263 shift mean: 0.001 shift max: 0.011 70 r_work: 0.16255 shift mean: 0.001 shift max: 0.012 71 r_work: 0.16247 shift mean: 0.001 shift max: 0.011 72 r_work: 0.16242 shift mean: 0.001 shift max: 0.012 73 r_work: 0.16235 shift mean: 0.001 shift max: 0.011 74 r_work: 0.16229 shift mean: 0.001 shift max: 0.011 75 r_work: 0.16223 shift mean: 0.001 shift max: 0.011 76 r_work: 0.16218 shift mean: 0.001 shift max: 0.011 77 r_work: 0.16212 shift mean: 0.001 shift max: 0.011 78 r_work: 0.16208 shift mean: 0.001 shift max: 0.010 79 r_work: 0.16201 shift mean: 0.001 shift max: 0.011 80 r_work: 0.16197 shift mean: 0.001 shift max: 0.009 81 r_work: 0.16192 shift mean: 0.001 shift max: 0.011 82 r_work: 0.16186 shift mean: 0.001 shift max: 0.009 83 r_work: 0.16182 shift mean: 0.001 shift max: 0.011 84 r_work: 0.16179 shift mean: 0.001 shift max: 0.008 85 r_work: 0.16173 shift mean: 0.001 shift max: 0.010 86 r_work: 0.16165 shift mean: 0.001 shift max: 0.009 87 r_work: 0.16160 shift mean: 0.001 shift max: 0.010 88 r_work: 0.16157 shift mean: 0.001 shift max: 0.010 89 r_work: 0.16154 shift mean: 0.001 shift max: 0.010 90 r_work: 0.16147 shift mean: 0.001 shift max: 0.011 91 r_work: 0.16142 shift mean: 0.001 shift max: 0.010 92 r_work: 0.16138 shift mean: 0.001 shift max: 0.011 93 r_work: 0.16132 shift mean: 0.001 shift max: 0.012 94 r_work: 0.16129 shift mean: 0.001 shift max: 0.010 95 r_work: 0.16126 shift mean: 0.001 shift max: 0.013 96 r_work: 0.16122 shift mean: 0.001 shift max: 0.010 97 r_work: 0.16119 shift mean: 0.001 shift max: 0.012 98 r_work: 0.16119 shift mean: 0.001 shift max: 0.012 99 r_work: 0.16116 shift mean: 0.001 shift max: 0.013 100 r_work: 0.16110 shift mean: 0.001 shift max: 0.013 101 r_work: 0.16104 shift mean: 0.001 shift max: 0.013 102 0: Rw: 0.1610 Rf: 0.1868 Rf-Rw: 0.0258 bond: 0.008 angle: 1.35 clash: 0.2 rota: 0.00 rama: f: 98.41 o: 0.00 Z: 0.00 cb: 0.00 shift start/prev: 0.109 0.090 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.1610 Rf: 0.1868 Rf-Rw: 0.0258 bond: 0.008 angle: 1.35 clash: 0.2 rota: 0.00 rama: f: 98.41 o: 0.00 Z: 0.00 cb: 0.00 shift start/prev: 0.109 0.090 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18193 shift mean: 0.006 shift max: 0.100 2 r_work: 0.18315 shift mean: 0.001 shift max: 0.022 3 r_work: 0.18376 shift mean: 0.001 shift max: 0.011 4 r_work: 0.18417 shift mean: 0.001 shift max: 0.007 5 r_work: 0.18447 shift mean: 0.000 shift max: 0.005 6 r_work: 0.18466 shift mean: 0.000 shift max: 0.004 7 r_work: 0.18474 shift mean: 0.000 shift max: 0.003 8 r_work: 0.18476 shift mean: 0.000 shift max: 0.003 9 r_work: 0.18474 shift mean: 0.000 shift max: 0.003 10 r_work: 0.18468 shift mean: 0.000 shift max: 0.003 11 r_work: 0.18458 shift mean: 0.000 shift max: 0.002 12 r_work: 0.18447 shift mean: 0.000 shift max: 0.003 13 r_work: 0.18430 shift mean: 0.000 shift max: 0.003 14 r_work: 0.18406 shift mean: 0.000 shift max: 0.004 15 r_work: 0.18369 shift mean: 0.001 shift max: 0.006 16 r_work: 0.18315 shift mean: 0.001 shift max: 0.008 17 r_work: 0.18226 shift mean: 0.001 shift max: 0.013 18 r_work: 0.18081 shift mean: 0.002 shift max: 0.020 19 r_work: 0.17894 shift mean: 0.003 shift max: 0.026 20 r_work: 0.17741 shift mean: 0.002 shift max: 0.021 21 r_work: 0.17551 shift mean: 0.003 shift max: 0.025 22 r_work: 0.17426 shift mean: 0.002 shift max: 0.017 23 r_work: 0.17308 shift mean: 0.002 shift max: 0.017 24 r_work: 0.17165 shift mean: 0.003 shift max: 0.021 25 r_work: 0.17060 shift mean: 0.002 shift max: 0.017 26 r_work: 0.16938 shift mean: 0.003 shift max: 0.022 27 r_work: 0.16830 shift mean: 0.003 shift max: 0.022 28 r_work: 0.16721 shift mean: 0.003 shift max: 0.023 29 r_work: 0.16618 shift mean: 0.003 shift max: 0.025 30 r_work: 0.16533 shift mean: 0.003 shift max: 0.023 31 r_work: 0.16446 shift mean: 0.003 shift max: 0.025 32 r_work: 0.16374 shift mean: 0.003 shift max: 0.023 33 r_work: 0.16308 shift mean: 0.003 shift max: 0.023 34 r_work: 0.16245 shift mean: 0.003 shift max: 0.022 35 r_work: 0.16193 shift mean: 0.003 shift max: 0.021 36 r_work: 0.16144 shift mean: 0.003 shift max: 0.020 37 r_work: 0.16099 shift mean: 0.003 shift max: 0.020 38 r_work: 0.16060 shift mean: 0.003 shift max: 0.017 39 r_work: 0.16017 shift mean: 0.003 shift max: 0.019 40 r_work: 0.15984 shift mean: 0.002 shift max: 0.015 41 r_work: 0.15947 shift mean: 0.003 shift max: 0.017 42 r_work: 0.15921 shift mean: 0.002 shift max: 0.013 43 r_work: 0.15892 shift mean: 0.002 shift max: 0.015 44 r_work: 0.15873 shift mean: 0.002 shift max: 0.012 45 r_work: 0.15848 shift mean: 0.002 shift max: 0.012 46 r_work: 0.15830 shift mean: 0.002 shift max: 0.012 47 r_work: 0.15809 shift mean: 0.002 shift max: 0.011 48 r_work: 0.15791 shift mean: 0.002 shift max: 0.013 49 r_work: 0.15774 shift mean: 0.002 shift max: 0.010 50 r_work: 0.15758 shift mean: 0.002 shift max: 0.011 51 r_work: 0.15744 shift mean: 0.002 shift max: 0.011 52 r_work: 0.15731 shift mean: 0.002 shift max: 0.010 53 r_work: 0.15719 shift mean: 0.002 shift max: 0.013 54 r_work: 0.15711 shift mean: 0.001 shift max: 0.009 55 r_work: 0.15698 shift mean: 0.002 shift max: 0.011 56 r_work: 0.15691 shift mean: 0.001 shift max: 0.010 57 r_work: 0.15678 shift mean: 0.002 shift max: 0.011 58 r_work: 0.15669 shift mean: 0.002 shift max: 0.011 59 r_work: 0.15659 shift mean: 0.002 shift max: 0.011 60 r_work: 0.15653 shift mean: 0.002 shift max: 0.013 61 r_work: 0.15646 shift mean: 0.001 shift max: 0.010 62 r_work: 0.15635 shift mean: 0.002 shift max: 0.011 63 r_work: 0.15628 shift mean: 0.001 shift max: 0.010 64 r_work: 0.15619 shift mean: 0.001 shift max: 0.009 65 r_work: 0.15609 shift mean: 0.002 shift max: 0.012 66 r_work: 0.15604 shift mean: 0.001 shift max: 0.008 67 r_work: 0.15598 shift mean: 0.001 shift max: 0.011 68 r_work: 0.15588 shift mean: 0.001 shift max: 0.010 69 r_work: 0.15581 shift mean: 0.001 shift max: 0.011 70 r_work: 0.15575 shift mean: 0.001 shift max: 0.011 71 r_work: 0.15569 shift mean: 0.001 shift max: 0.011 72 r_work: 0.15561 shift mean: 0.001 shift max: 0.012 73 r_work: 0.15554 shift mean: 0.001 shift max: 0.009 74 r_work: 0.15546 shift mean: 0.001 shift max: 0.011 75 r_work: 0.15539 shift mean: 0.001 shift max: 0.009 76 r_work: 0.15537 shift mean: 0.001 shift max: 0.010 77 r_work: 0.15532 shift mean: 0.001 shift max: 0.011 78 r_work: 0.15530 shift mean: 0.001 shift max: 0.009 79 r_work: 0.15525 shift mean: 0.001 shift max: 0.012 80 r_work: 0.15521 shift mean: 0.001 shift max: 0.009 81 r_work: 0.15517 shift mean: 0.001 shift max: 0.012 82 r_work: 0.15513 shift mean: 0.001 shift max: 0.011 83 r_work: 0.15507 shift mean: 0.001 shift max: 0.012 84 r_work: 0.15503 shift mean: 0.001 shift max: 0.013 85 r_work: 0.15498 shift mean: 0.001 shift max: 0.012 86 r_work: 0.15494 shift mean: 0.001 shift max: 0.014 87 r_work: 0.15488 shift mean: 0.001 shift max: 0.012 88 r_work: 0.15487 shift mean: 0.001 shift max: 0.013 89 r_work: 0.15484 shift mean: 0.001 shift max: 0.014 90 r_work: 0.15479 shift mean: 0.001 shift max: 0.012 91 r_work: 0.15477 shift mean: 0.001 shift max: 0.015 92 r_work: 0.15473 shift mean: 0.001 shift max: 0.012 93 r_work: 0.15469 shift mean: 0.001 shift max: 0.014 94 r_work: 0.15466 shift mean: 0.001 shift max: 0.012 95 r_work: 0.15462 shift mean: 0.001 shift max: 0.013 96 r_work: 0.15458 shift mean: 0.001 shift max: 0.013 97 r_work: 0.15454 shift mean: 0.001 shift max: 0.013 98 r_work: 0.15450 shift mean: 0.001 shift max: 0.014 99 r_work: 0.15445 shift mean: 0.001 shift max: 0.012 100 r_work: 0.15443 shift mean: 0.001 shift max: 0.014 101 r_work: 0.15439 shift mean: 0.001 shift max: 0.013 102 1: Rw: 0.1544 Rf: 0.1833 Rf-Rw: 0.0290 bond: 0.008 angle: 1.37 clash: 0.2 rota: 0.00 rama: f: 98.41 o: 0.00 Z: -0.19 cb: 0.00 shift start/prev: 0.129 0.025 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.1544 Rf: 0.1833 Rf-Rw: 0.0290 bond: 0.008 angle: 1.37 clash: 0.2 rota: 0.00 rama: f: 98.41 o: 0.00 Z: -0.19 cb: 0.00 shift start/prev: 0.129 0.025 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18198 shift mean: 0.005 shift max: 0.066 2 r_work: 0.18198 shift mean: 0.000 shift max: 0.000 3 r_work: 0.18262 shift mean: 0.001 shift max: 0.008 4 r_work: 0.18306 shift mean: 0.000 shift max: 0.005 5 r_work: 0.18329 shift mean: 0.000 shift max: 0.004 6 r_work: 0.18341 shift mean: 0.000 shift max: 0.003 7 r_work: 0.18340 shift mean: 0.000 shift max: 0.003 8 r_work: 0.18332 shift mean: 0.000 shift max: 0.003 9 r_work: 0.18321 shift mean: 0.000 shift max: 0.003 10 r_work: 0.18304 shift mean: 0.000 shift max: 0.003 11 r_work: 0.18278 shift mean: 0.001 shift max: 0.004 12 r_work: 0.18247 shift mean: 0.001 shift max: 0.005 13 r_work: 0.18201 shift mean: 0.001 shift max: 0.006 14 r_work: 0.18129 shift mean: 0.001 shift max: 0.009 15 r_work: 0.18016 shift mean: 0.002 shift max: 0.014 16 r_work: 0.17840 shift mean: 0.003 shift max: 0.022 17 r_work: 0.17561 shift mean: 0.004 shift max: 0.034 18 r_work: 0.17374 shift mean: 0.003 shift max: 0.023 19 r_work: 0.17179 shift mean: 0.003 shift max: 0.025 20 r_work: 0.16987 shift mean: 0.003 shift max: 0.025 21 r_work: 0.16835 shift mean: 0.003 shift max: 0.022 22 r_work: 0.16643 shift mean: 0.004 shift max: 0.028 23 r_work: 0.16519 shift mean: 0.003 shift max: 0.019 24 r_work: 0.16378 shift mean: 0.003 shift max: 0.022 25 r_work: 0.16240 shift mean: 0.004 shift max: 0.025 26 r_work: 0.16130 shift mean: 0.003 shift max: 0.022 27 r_work: 0.16013 shift mean: 0.004 shift max: 0.027 28 r_work: 0.15926 shift mean: 0.003 shift max: 0.022 29 r_work: 0.15835 shift mean: 0.004 shift max: 0.026 30 r_work: 0.15761 shift mean: 0.003 shift max: 0.023 31 r_work: 0.15695 shift mean: 0.003 shift max: 0.024 32 r_work: 0.15636 shift mean: 0.003 shift max: 0.022 33 r_work: 0.15579 shift mean: 0.003 shift max: 0.022 34 r_work: 0.15531 shift mean: 0.003 shift max: 0.021 35 r_work: 0.15483 shift mean: 0.003 shift max: 0.020 36 r_work: 0.15440 shift mean: 0.003 shift max: 0.019 37 r_work: 0.15403 shift mean: 0.003 shift max: 0.018 38 r_work: 0.15366 shift mean: 0.003 shift max: 0.017 39 r_work: 0.15336 shift mean: 0.003 shift max: 0.016 40 r_work: 0.15307 shift mean: 0.003 shift max: 0.015 41 r_work: 0.15278 shift mean: 0.003 shift max: 0.014 42 r_work: 0.15256 shift mean: 0.002 shift max: 0.012 43 r_work: 0.15235 shift mean: 0.002 shift max: 0.012 44 r_work: 0.15216 shift mean: 0.002 shift max: 0.011 45 r_work: 0.15198 shift mean: 0.002 shift max: 0.011 46 r_work: 0.15181 shift mean: 0.002 shift max: 0.011 47 r_work: 0.15166 shift mean: 0.002 shift max: 0.012 48 r_work: 0.15155 shift mean: 0.002 shift max: 0.011 49 r_work: 0.15140 shift mean: 0.002 shift max: 0.013 50 r_work: 0.15130 shift mean: 0.002 shift max: 0.011 51 r_work: 0.15119 shift mean: 0.002 shift max: 0.012 52 r_work: 0.15108 shift mean: 0.002 shift max: 0.011 53 r_work: 0.15094 shift mean: 0.002 shift max: 0.012 54 r_work: 0.15082 shift mean: 0.002 shift max: 0.011 55 r_work: 0.15073 shift mean: 0.002 shift max: 0.011 56 r_work: 0.15063 shift mean: 0.002 shift max: 0.010 57 r_work: 0.15058 shift mean: 0.002 shift max: 0.009 58 r_work: 0.15049 shift mean: 0.002 shift max: 0.010 59 r_work: 0.15040 shift mean: 0.002 shift max: 0.009 60 r_work: 0.15029 shift mean: 0.002 shift max: 0.010 61 r_work: 0.15023 shift mean: 0.001 shift max: 0.009 62 r_work: 0.15013 shift mean: 0.002 shift max: 0.009 63 r_work: 0.15008 shift mean: 0.002 shift max: 0.010 64 r_work: 0.14997 shift mean: 0.002 shift max: 0.011 65 r_work: 0.14989 shift mean: 0.002 shift max: 0.011 66 r_work: 0.14980 shift mean: 0.002 shift max: 0.012 67 r_work: 0.14972 shift mean: 0.002 shift max: 0.011 68 r_work: 0.14961 shift mean: 0.002 shift max: 0.013 69 r_work: 0.14953 shift mean: 0.001 shift max: 0.012 70 r_work: 0.14943 shift mean: 0.002 shift max: 0.012 71 r_work: 0.14937 shift mean: 0.002 shift max: 0.013 72 r_work: 0.14929 shift mean: 0.001 shift max: 0.013 73 r_work: 0.14919 shift mean: 0.001 shift max: 0.013 74 r_work: 0.14911 shift mean: 0.001 shift max: 0.013 75 r_work: 0.14902 shift mean: 0.001 shift max: 0.013 76 r_work: 0.14893 shift mean: 0.001 shift max: 0.012 77 r_work: 0.14884 shift mean: 0.001 shift max: 0.014 78 r_work: 0.14877 shift mean: 0.001 shift max: 0.011 79 r_work: 0.14869 shift mean: 0.001 shift max: 0.014 80 r_work: 0.14862 shift mean: 0.001 shift max: 0.011 81 r_work: 0.14856 shift mean: 0.001 shift max: 0.013 82 r_work: 0.14850 shift mean: 0.001 shift max: 0.012 83 r_work: 0.14842 shift mean: 0.001 shift max: 0.014 84 r_work: 0.14837 shift mean: 0.001 shift max: 0.014 85 r_work: 0.14830 shift mean: 0.001 shift max: 0.013 86 r_work: 0.14820 shift mean: 0.001 shift max: 0.015 87 r_work: 0.14814 shift mean: 0.001 shift max: 0.013 88 r_work: 0.14807 shift mean: 0.001 shift max: 0.013 89 r_work: 0.14801 shift mean: 0.001 shift max: 0.013 90 r_work: 0.14795 shift mean: 0.001 shift max: 0.011 91 r_work: 0.14791 shift mean: 0.001 shift max: 0.014 92 r_work: 0.14786 shift mean: 0.001 shift max: 0.010 93 r_work: 0.14778 shift mean: 0.001 shift max: 0.011 94 r_work: 0.14772 shift mean: 0.001 shift max: 0.010 95 r_work: 0.14766 shift mean: 0.001 shift max: 0.011 96 r_work: 0.14760 shift mean: 0.001 shift max: 0.011 97 r_work: 0.14756 shift mean: 0.001 shift max: 0.009 98 r_work: 0.14752 shift mean: 0.001 shift max: 0.010 99 r_work: 0.14748 shift mean: 0.001 shift max: 0.008 100 r_work: 0.14743 shift mean: 0.001 shift max: 0.009 101 r_work: 0.14738 shift mean: 0.001 shift max: 0.009 102 2: Rw: 0.1474 Rf: 0.1804 Rf-Rw: 0.0331 bond: 0.009 angle: 1.40 clash: 0.2 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -0.50 cb: 0.00 shift start/prev: 0.150 0.027 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.1474 Rf: 0.1804 Rf-Rw: 0.0331 bond: 0.009 angle: 1.40 clash: 0.2 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -0.50 cb: 0.00 shift start/prev: 0.150 0.027 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18198 shift mean: 0.005 shift max: 0.044 2 r_work: 0.18198 shift mean: 0.000 shift max: 0.000 3 r_work: 0.18233 shift mean: 0.000 shift max: 0.003 4 r_work: 0.18248 shift mean: 0.000 shift max: 0.003 5 r_work: 0.18242 shift mean: 0.001 shift max: 0.004 6 r_work: 0.18216 shift mean: 0.001 shift max: 0.004 7 r_work: 0.18170 shift mean: 0.001 shift max: 0.006 8 r_work: 0.18116 shift mean: 0.001 shift max: 0.007 9 r_work: 0.18052 shift mean: 0.001 shift max: 0.008 10 r_work: 0.17969 shift mean: 0.001 shift max: 0.010 11 r_work: 0.17859 shift mean: 0.002 shift max: 0.013 12 r_work: 0.17697 shift mean: 0.002 shift max: 0.019 13 r_work: 0.17442 shift mean: 0.004 shift max: 0.029 14 r_work: 0.17148 shift mean: 0.005 shift max: 0.036 15 r_work: 0.16925 shift mean: 0.004 shift max: 0.029 16 r_work: 0.16634 shift mean: 0.005 shift max: 0.040 17 r_work: 0.16454 shift mean: 0.003 shift max: 0.026 18 r_work: 0.16269 shift mean: 0.004 shift max: 0.028 19 r_work: 0.16072 shift mean: 0.005 shift max: 0.032 20 r_work: 0.15932 shift mean: 0.004 shift max: 0.025 21 r_work: 0.15772 shift mean: 0.005 shift max: 0.031 22 r_work: 0.15657 shift mean: 0.004 shift max: 0.023 23 r_work: 0.15541 shift mean: 0.004 shift max: 0.025 24 r_work: 0.15440 shift mean: 0.004 shift max: 0.024 25 r_work: 0.15356 shift mean: 0.004 shift max: 0.023 26 r_work: 0.15273 shift mean: 0.004 shift max: 0.027 27 r_work: 0.15205 shift mean: 0.004 shift max: 0.024 28 r_work: 0.15131 shift mean: 0.004 shift max: 0.026 29 r_work: 0.15064 shift mean: 0.004 shift max: 0.025 30 r_work: 0.15010 shift mean: 0.004 shift max: 0.023 31 r_work: 0.14947 shift mean: 0.004 shift max: 0.023 32 r_work: 0.14905 shift mean: 0.004 shift max: 0.020 33 r_work: 0.14857 shift mean: 0.004 shift max: 0.020 34 r_work: 0.14813 shift mean: 0.003 shift max: 0.018 35 r_work: 0.14775 shift mean: 0.004 shift max: 0.017 36 r_work: 0.14735 shift mean: 0.003 shift max: 0.016 37 r_work: 0.14699 shift mean: 0.003 shift max: 0.014 38 r_work: 0.14665 shift mean: 0.003 shift max: 0.014 39 r_work: 0.14640 shift mean: 0.003 shift max: 0.012 40 r_work: 0.14611 shift mean: 0.003 shift max: 0.013 41 r_work: 0.14590 shift mean: 0.003 shift max: 0.012 42 r_work: 0.14570 shift mean: 0.003 shift max: 0.012 43 r_work: 0.14548 shift mean: 0.003 shift max: 0.014 44 r_work: 0.14531 shift mean: 0.002 shift max: 0.012 45 r_work: 0.14506 shift mean: 0.003 shift max: 0.014 46 r_work: 0.14497 shift mean: 0.002 shift max: 0.011 47 r_work: 0.14481 shift mean: 0.002 shift max: 0.012 48 r_work: 0.14462 shift mean: 0.003 shift max: 0.013 49 r_work: 0.14442 shift mean: 0.002 shift max: 0.012 50 r_work: 0.14425 shift mean: 0.003 shift max: 0.013 51 r_work: 0.14412 shift mean: 0.002 shift max: 0.010 52 r_work: 0.14393 shift mean: 0.002 shift max: 0.011 53 r_work: 0.14380 shift mean: 0.002 shift max: 0.011 54 r_work: 0.14368 shift mean: 0.002 shift max: 0.010 55 r_work: 0.14354 shift mean: 0.002 shift max: 0.012 56 r_work: 0.14344 shift mean: 0.002 shift max: 0.010 57 r_work: 0.14330 shift mean: 0.002 shift max: 0.012 58 r_work: 0.14318 shift mean: 0.002 shift max: 0.011 59 r_work: 0.14307 shift mean: 0.002 shift max: 0.012 60 r_work: 0.14296 shift mean: 0.002 shift max: 0.012 61 r_work: 0.14290 shift mean: 0.002 shift max: 0.011 62 r_work: 0.14278 shift mean: 0.002 shift max: 0.013 63 r_work: 0.14268 shift mean: 0.002 shift max: 0.011 64 r_work: 0.14259 shift mean: 0.002 shift max: 0.012 65 r_work: 0.14248 shift mean: 0.002 shift max: 0.012 66 r_work: 0.14241 shift mean: 0.002 shift max: 0.012 67 r_work: 0.14236 shift mean: 0.002 shift max: 0.013 68 r_work: 0.14228 shift mean: 0.002 shift max: 0.012 69 r_work: 0.14222 shift mean: 0.002 shift max: 0.013 70 r_work: 0.14215 shift mean: 0.001 shift max: 0.012 71 r_work: 0.14211 shift mean: 0.002 shift max: 0.013 72 r_work: 0.14206 shift mean: 0.001 shift max: 0.011 73 r_work: 0.14202 shift mean: 0.001 shift max: 0.013 74 r_work: 0.14195 shift mean: 0.001 shift max: 0.011 75 r_work: 0.14189 shift mean: 0.001 shift max: 0.012 76 r_work: 0.14186 shift mean: 0.001 shift max: 0.011 77 r_work: 0.14183 shift mean: 0.001 shift max: 0.011 78 r_work: 0.14178 shift mean: 0.001 shift max: 0.011 79 r_work: 0.14175 shift mean: 0.001 shift max: 0.011 80 r_work: 0.14169 shift mean: 0.001 shift max: 0.011 81 r_work: 0.14164 shift mean: 0.001 shift max: 0.011 82 r_work: 0.14159 shift mean: 0.001 shift max: 0.010 83 r_work: 0.14155 shift mean: 0.001 shift max: 0.011 84 r_work: 0.14151 shift mean: 0.001 shift max: 0.009 85 r_work: 0.14145 shift mean: 0.001 shift max: 0.010 86 r_work: 0.14141 shift mean: 0.001 shift max: 0.009 87 r_work: 0.14139 shift mean: 0.001 shift max: 0.009 88 r_work: 0.14134 shift mean: 0.001 shift max: 0.009 89 r_work: 0.14132 shift mean: 0.001 shift max: 0.009 90 r_work: 0.14130 shift mean: 0.001 shift max: 0.008 91 r_work: 0.14127 shift mean: 0.001 shift max: 0.007 92 r_work: 0.14124 shift mean: 0.001 shift max: 0.007 93 r_work: 0.14120 shift mean: 0.001 shift max: 0.007 94 r_work: 0.14116 shift mean: 0.001 shift max: 0.006 95 r_work: 0.14113 shift mean: 0.001 shift max: 0.007 96 r_work: 0.14112 shift mean: 0.001 shift max: 0.006 97 r_work: 0.14108 shift mean: 0.001 shift max: 0.007 98 r_work: 0.14106 shift mean: 0.001 shift max: 0.006 99 r_work: 0.14106 shift mean: 0.001 shift max: 0.006 100 r_work: 0.14104 shift mean: 0.001 shift max: 0.006 101 r_work: 0.14101 shift mean: 0.001 shift max: 0.005 102 3: Rw: 0.1410 Rf: 0.1795 Rf-Rw: 0.0385 bond: 0.009 angle: 1.44 clash: 1.0 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -0.86 cb: 0.00 shift start/prev: 0.171 0.028 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.1410 Rf: 0.1795 Rf-Rw: 0.0385 bond: 0.009 angle: 1.44 clash: 1.0 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -0.86 cb: 0.00 shift start/prev: 0.171 0.028 rws(prev): 0.296 rws: 0.198 n_fev: 102 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18199 shift mean: 0.005 shift max: 0.029 2 r_work: 0.18191 shift mean: 0.000 shift max: 0.002 3 r_work: 0.18136 shift mean: 0.001 shift max: 0.006 4 r_work: 0.18033 shift mean: 0.001 shift max: 0.010 5 r_work: 0.17901 shift mean: 0.002 shift max: 0.013 6 r_work: 0.17736 shift mean: 0.002 shift max: 0.016 7 r_work: 0.17552 shift mean: 0.003 shift max: 0.020 8 r_work: 0.17335 shift mean: 0.003 shift max: 0.024 9 r_work: 0.17016 shift mean: 0.005 shift max: 0.036 10 r_work: 0.16765 shift mean: 0.004 shift max: 0.031 11 r_work: 0.16530 shift mean: 0.004 shift max: 0.031 12 r_work: 0.16184 shift mean: 0.006 shift max: 0.049 13 r_work: 0.15981 shift mean: 0.004 shift max: 0.032 14 r_work: 0.15770 shift mean: 0.005 shift max: 0.037 15 r_work: 0.15585 shift mean: 0.005 shift max: 0.036 16 r_work: 0.15432 shift mean: 0.005 shift max: 0.031 17 r_work: 0.15253 shift mean: 0.006 shift max: 0.040 18 r_work: 0.15135 shift mean: 0.005 shift max: 0.029 19 r_work: 0.15015 shift mean: 0.005 shift max: 0.030 20 r_work: 0.14915 shift mean: 0.005 shift max: 0.027 21 r_work: 0.14821 shift mean: 0.005 shift max: 0.026 22 r_work: 0.14737 shift mean: 0.005 shift max: 0.027 23 r_work: 0.14661 shift mean: 0.005 shift max: 0.026 24 r_work: 0.14583 shift mean: 0.005 shift max: 0.028 25 r_work: 0.14520 shift mean: 0.005 shift max: 0.026 26 r_work: 0.14452 shift mean: 0.005 shift max: 0.026 27 r_work: 0.14389 shift mean: 0.005 shift max: 0.024 28 r_work: 0.14330 shift mean: 0.005 shift max: 0.023 29 r_work: 0.14284 shift mean: 0.004 shift max: 0.020 30 r_work: 0.14231 shift mean: 0.004 shift max: 0.020 31 r_work: 0.14185 shift mean: 0.004 shift max: 0.018 32 r_work: 0.14139 shift mean: 0.004 shift max: 0.018 33 r_work: 0.14105 shift mean: 0.004 shift max: 0.017 34 r_work: 0.14070 shift mean: 0.004 shift max: 0.015 35 r_work: 0.14035 shift mean: 0.004 shift max: 0.015 36 r_work: 0.14007 shift mean: 0.003 shift max: 0.015 37 r_work: 0.13979 shift mean: 0.003 shift max: 0.014 38 r_work: 0.13953 shift mean: 0.003 shift max: 0.014 39 r_work: 0.13929 shift mean: 0.003 shift max: 0.014 40 r_work: 0.13907 shift mean: 0.003 shift max: 0.013 41 r_work: 0.13884 shift mean: 0.003 shift max: 0.014 42 r_work: 0.13866 shift mean: 0.003 shift max: 0.013 43 r_work: 0.13846 shift mean: 0.003 shift max: 0.012 44 r_work: 0.13831 shift mean: 0.003 shift max: 0.012 45 r_work: 0.13812 shift mean: 0.003 shift max: 0.012 46 r_work: 0.13795 shift mean: 0.003 shift max: 0.012 47 r_work: 0.13783 shift mean: 0.003 shift max: 0.012 48 r_work: 0.13766 shift mean: 0.003 shift max: 0.013 49 r_work: 0.13753 shift mean: 0.003 shift max: 0.012 50 r_work: 0.13741 shift mean: 0.003 shift max: 0.013 51 r_work: 0.13727 shift mean: 0.002 shift max: 0.012 52 r_work: 0.13716 shift mean: 0.002 shift max: 0.013 53 r_work: 0.13707 shift mean: 0.002 shift max: 0.012 54 r_work: 0.13697 shift mean: 0.002 shift max: 0.012 55 r_work: 0.13687 shift mean: 0.002 shift max: 0.011 56 r_work: 0.13677 shift mean: 0.002 shift max: 0.011 57 r_work: 0.13670 shift mean: 0.002 shift max: 0.011 58 r_work: 0.13662 shift mean: 0.002 shift max: 0.011 59 r_work: 0.13652 shift mean: 0.002 shift max: 0.011 60 r_work: 0.13644 shift mean: 0.002 shift max: 0.011 61 r_work: 0.13634 shift mean: 0.002 shift max: 0.010 62 r_work: 0.13630 shift mean: 0.002 shift max: 0.011 63 r_work: 0.13624 shift mean: 0.002 shift max: 0.010 64 r_work: 0.13618 shift mean: 0.002 shift max: 0.011 65 r_work: 0.13612 shift mean: 0.001 shift max: 0.009 66 r_work: 0.13605 shift mean: 0.002 shift max: 0.010 67 r_work: 0.13599 shift mean: 0.001 shift max: 0.009 68 r_work: 0.13592 shift mean: 0.001 shift max: 0.009 69 r_work: 0.13589 shift mean: 0.001 shift max: 0.009 70 r_work: 0.13582 shift mean: 0.001 shift max: 0.009 71 r_work: 0.13578 shift mean: 0.001 shift max: 0.008 72 r_work: 0.13575 shift mean: 0.001 shift max: 0.008 73 r_work: 0.13570 shift mean: 0.001 shift max: 0.007 74 r_work: 0.13567 shift mean: 0.001 shift max: 0.008 75 r_work: 0.13567 shift mean: 0.001 shift max: 0.007 76 r_work: 0.13562 shift mean: 0.001 shift max: 0.008 77 r_work: 0.13560 shift mean: 0.001 shift max: 0.007 78 r_work: 0.13556 shift mean: 0.001 shift max: 0.008 79 r_work: 0.13550 shift mean: 0.001 shift max: 0.007 80 r_work: 0.13548 shift mean: 0.001 shift max: 0.007 81 r_work: 0.13544 shift mean: 0.001 shift max: 0.007 82 r_work: 0.13540 shift mean: 0.001 shift max: 0.006 83 r_work: 0.13535 shift mean: 0.001 shift max: 0.007 84 r_work: 0.13534 shift mean: 0.001 shift max: 0.007 85 r_work: 0.13529 shift mean: 0.001 shift max: 0.006 86 r_work: 0.13529 shift mean: 0.001 shift max: 0.008 87 r_work: 0.13527 shift mean: 0.001 shift max: 0.006 88 r_work: 0.13524 shift mean: 0.001 shift max: 0.008 89 r_work: 0.13522 shift mean: 0.001 shift max: 0.007 90 r_work: 0.13517 shift mean: 0.001 shift max: 0.007 91 r_work: 0.13516 shift mean: 0.001 shift max: 0.007 92 r_work: 0.13514 shift mean: 0.001 shift max: 0.007 93 r_work: 0.13510 shift mean: 0.001 shift max: 0.007 94 r_work: 0.13508 shift mean: 0.001 shift max: 0.006 95 r_work: 0.13505 shift mean: 0.001 shift max: 0.007 96 r_work: 0.13502 shift mean: 0.001 shift max: 0.006 97 r_work: 0.13496 shift mean: 0.001 shift max: 0.007 98 r_work: 0.13492 shift mean: 0.001 shift max: 0.007 99 r_work: 0.13492 shift mean: 0.001 shift max: 0.006 100 r_work: 0.13487 shift mean: 0.001 shift max: 0.008 101 4: Rw: 0.1349 Rf: 0.1802 Rf-Rw: 0.0453 bond: 0.009 angle: 1.51 clash: 1.2 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -1.35 cb: 0.00 shift start/prev: 0.194 0.030 rws(prev): 0.198 rws: 0.198 n_fev: 101 4: Rw: 0.1349 Rf: 0.1802 Rf-Rw: 0.0453 bond: 0.009 angle: 1.51 clash: 1.2 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -1.35 cb: 0.00 shift start/prev: 0.194 0.030 rws(prev): 0.198 rws: 0.132 n_fev: 101 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18200 shift mean: 0.005 shift max: 0.029 2 r_work: 0.18131 shift mean: 0.001 shift max: 0.005 3 r_work: 0.18131 shift mean: 0.000 shift max: 0.000 4 r_work: 0.17880 shift mean: 0.003 shift max: 0.020 5 r_work: 0.17545 shift mean: 0.004 shift max: 0.029 6 r_work: 0.17157 shift mean: 0.005 shift max: 0.037 7 r_work: 0.16826 shift mean: 0.005 shift max: 0.035 8 r_work: 0.16504 shift mean: 0.005 shift max: 0.038 9 r_work: 0.16168 shift mean: 0.006 shift max: 0.042 10 r_work: 0.15907 shift mean: 0.005 shift max: 0.038 11 r_work: 0.15623 shift mean: 0.006 shift max: 0.045 12 r_work: 0.15387 shift mean: 0.006 shift max: 0.042 13 r_work: 0.15174 shift mean: 0.006 shift max: 0.043 14 r_work: 0.14984 shift mean: 0.006 shift max: 0.042 15 r_work: 0.14826 shift mean: 0.006 shift max: 0.039 16 r_work: 0.14677 shift mean: 0.006 shift max: 0.040 17 r_work: 0.14546 shift mean: 0.006 shift max: 0.036 18 r_work: 0.14430 shift mean: 0.006 shift max: 0.035 19 r_work: 0.14332 shift mean: 0.006 shift max: 0.032 20 r_work: 0.14239 shift mean: 0.006 shift max: 0.030 21 r_work: 0.14160 shift mean: 0.005 shift max: 0.027 22 r_work: 0.14078 shift mean: 0.006 shift max: 0.029 23 r_work: 0.14014 shift mean: 0.005 shift max: 0.026 24 r_work: 0.13942 shift mean: 0.006 shift max: 0.029 25 r_work: 0.13880 shift mean: 0.005 shift max: 0.023 26 r_work: 0.13822 shift mean: 0.005 shift max: 0.024 27 r_work: 0.13768 shift mean: 0.005 shift max: 0.021 28 r_work: 0.13716 shift mean: 0.005 shift max: 0.020 29 r_work: 0.13660 shift mean: 0.005 shift max: 0.022 30 r_work: 0.13622 shift mean: 0.004 shift max: 0.018 31 r_work: 0.13572 shift mean: 0.005 shift max: 0.022 32 r_work: 0.13532 shift mean: 0.004 shift max: 0.016 33 r_work: 0.13493 shift mean: 0.004 shift max: 0.018 34 r_work: 0.13456 shift mean: 0.004 shift max: 0.018 35 r_work: 0.13426 shift mean: 0.003 shift max: 0.015 36 r_work: 0.13391 shift mean: 0.004 shift max: 0.019 37 r_work: 0.13371 shift mean: 0.003 shift max: 0.014 38 r_work: 0.13342 shift mean: 0.004 shift max: 0.016 39 r_work: 0.13316 shift mean: 0.003 shift max: 0.015 40 r_work: 0.13294 shift mean: 0.003 shift max: 0.015 41 r_work: 0.13273 shift mean: 0.004 shift max: 0.015 42 r_work: 0.13258 shift mean: 0.003 shift max: 0.013 43 r_work: 0.13239 shift mean: 0.004 shift max: 0.014 44 r_work: 0.13226 shift mean: 0.003 shift max: 0.012 45 r_work: 0.13215 shift mean: 0.003 shift max: 0.013 46 r_work: 0.13203 shift mean: 0.003 shift max: 0.013 47 r_work: 0.13192 shift mean: 0.003 shift max: 0.012 48 r_work: 0.13177 shift mean: 0.003 shift max: 0.014 49 r_work: 0.13169 shift mean: 0.002 shift max: 0.011 50 r_work: 0.13160 shift mean: 0.003 shift max: 0.013 51 r_work: 0.13147 shift mean: 0.002 shift max: 0.011 52 r_work: 0.13142 shift mean: 0.002 shift max: 0.011 53 r_work: 0.13133 shift mean: 0.002 shift max: 0.011 54 r_work: 0.13128 shift mean: 0.002 shift max: 0.010 55 r_work: 0.13118 shift mean: 0.002 shift max: 0.012 56 r_work: 0.13108 shift mean: 0.002 shift max: 0.009 57 r_work: 0.13101 shift mean: 0.002 shift max: 0.010 58 r_work: 0.13091 shift mean: 0.002 shift max: 0.010 59 r_work: 0.13085 shift mean: 0.002 shift max: 0.009 60 r_work: 0.13074 shift mean: 0.002 shift max: 0.011 61 r_work: 0.13065 shift mean: 0.002 shift max: 0.008 62 r_work: 0.13058 shift mean: 0.002 shift max: 0.010 63 r_work: 0.13048 shift mean: 0.002 shift max: 0.008 64 r_work: 0.13037 shift mean: 0.002 shift max: 0.009 65 r_work: 0.13031 shift mean: 0.002 shift max: 0.009 66 r_work: 0.13022 shift mean: 0.002 shift max: 0.008 67 r_work: 0.13016 shift mean: 0.002 shift max: 0.008 68 r_work: 0.13010 shift mean: 0.002 shift max: 0.008 69 r_work: 0.13004 shift mean: 0.002 shift max: 0.008 70 r_work: 0.12997 shift mean: 0.002 shift max: 0.008 71 r_work: 0.12993 shift mean: 0.001 shift max: 0.008 72 r_work: 0.12985 shift mean: 0.002 shift max: 0.009 73 r_work: 0.12981 shift mean: 0.001 shift max: 0.007 74 r_work: 0.12976 shift mean: 0.002 shift max: 0.009 75 r_work: 0.12972 shift mean: 0.001 shift max: 0.007 76 r_work: 0.12967 shift mean: 0.001 shift max: 0.008 77 r_work: 0.12961 shift mean: 0.001 shift max: 0.008 78 r_work: 0.12956 shift mean: 0.001 shift max: 0.008 79 r_work: 0.12951 shift mean: 0.001 shift max: 0.008 80 r_work: 0.12948 shift mean: 0.001 shift max: 0.008 81 r_work: 0.12944 shift mean: 0.001 shift max: 0.008 82 r_work: 0.12940 shift mean: 0.001 shift max: 0.009 83 r_work: 0.12938 shift mean: 0.001 shift max: 0.007 84 r_work: 0.12937 shift mean: 0.001 shift max: 0.009 85 r_work: 0.12935 shift mean: 0.001 shift max: 0.007 86 r_work: 0.12936 shift mean: 0.001 shift max: 0.009 87 r_work: 0.12933 shift mean: 0.001 shift max: 0.008 88 r_work: 0.12930 shift mean: 0.001 shift max: 0.008 89 r_work: 0.12927 shift mean: 0.001 shift max: 0.008 90 r_work: 0.12925 shift mean: 0.001 shift max: 0.007 91 r_work: 0.12924 shift mean: 0.001 shift max: 0.007 92 r_work: 0.12923 shift mean: 0.001 shift max: 0.007 93 r_work: 0.12921 shift mean: 0.001 shift max: 0.006 94 r_work: 0.12920 shift mean: 0.001 shift max: 0.008 95 r_work: 0.12917 shift mean: 0.001 shift max: 0.006 96 r_work: 0.12914 shift mean: 0.001 shift max: 0.007 97 r_work: 0.12913 shift mean: 0.001 shift max: 0.006 98 r_work: 0.12911 shift mean: 0.001 shift max: 0.007 99 r_work: 0.12908 shift mean: 0.001 shift max: 0.006 100 r_work: 0.12906 shift mean: 0.001 shift max: 0.006 101 r_work: 0.12906 shift mean: 0.001 shift max: 0.006 102 5: Rw: 0.1291 Rf: 0.1825 Rf-Rw: 0.0535 bond: 0.010 angle: 1.61 clash: 1.4 rota: 0.00 rama: f: 97.22 o: 0.00 Z: -1.86 cb: 0.00 shift start/prev: 0.216 0.031 rws(prev): 0.132 rws: 0.132 n_fev: 102 5: Rw: 0.1291 Rf: 0.1825 Rf-Rw: 0.0535 bond: 0.010 angle: 1.61 clash: 1.4 rota: 0.00 rama: f: 97.22 o: 0.00 Z: -1.86 cb: 0.00 shift start/prev: 0.216 0.031 rws(prev): 0.132 rws: 0.088 n_fev: 102 (NEXT) r_work: 0.18780 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18199 shift mean: 0.004 shift max: 0.029 2 r_work: 0.18045 shift mean: 0.001 shift max: 0.010 3 r_work: 0.17610 shift mean: 0.005 shift max: 0.032 4 r_work: 0.17043 shift mean: 0.007 shift max: 0.049 5 r_work: 0.16637 shift mean: 0.005 shift max: 0.039 6 r_work: 0.16214 shift mean: 0.006 shift max: 0.046 7 r_work: 0.15802 shift mean: 0.007 shift max: 0.052 8 r_work: 0.15493 shift mean: 0.006 shift max: 0.044 9 r_work: 0.15156 shift mean: 0.008 shift max: 0.056 10 r_work: 0.14925 shift mean: 0.006 shift max: 0.044 11 r_work: 0.14694 shift mean: 0.007 shift max: 0.047 12 r_work: 0.14473 shift mean: 0.008 shift max: 0.053 13 r_work: 0.14315 shift mean: 0.007 shift max: 0.043 14 r_work: 0.14151 shift mean: 0.007 shift max: 0.046 15 r_work: 0.14009 shift mean: 0.007 shift max: 0.044 16 r_work: 0.13900 shift mean: 0.006 shift max: 0.037 17 r_work: 0.13789 shift mean: 0.007 shift max: 0.038 18 r_work: 0.13690 shift mean: 0.007 shift max: 0.033 19 r_work: 0.13608 shift mean: 0.007 shift max: 0.030 20 r_work: 0.13524 shift mean: 0.007 shift max: 0.030 21 r_work: 0.13450 shift mean: 0.006 shift max: 0.028 22 r_work: 0.13377 shift mean: 0.006 shift max: 0.030 23 r_work: 0.13314 shift mean: 0.006 shift max: 0.026 24 r_work: 0.13245 shift mean: 0.006 shift max: 0.028 25 r_work: 0.13189 shift mean: 0.005 shift max: 0.023 26 r_work: 0.13129 shift mean: 0.006 shift max: 0.026 27 r_work: 0.13082 shift mean: 0.005 shift max: 0.021 28 r_work: 0.13033 shift mean: 0.006 shift max: 0.024 29 r_work: 0.12990 shift mean: 0.005 shift max: 0.020 30 r_work: 0.12945 shift mean: 0.005 shift max: 0.020 31 r_work: 0.12902 shift mean: 0.005 shift max: 0.020 32 r_work: 0.12867 shift mean: 0.004 shift max: 0.018 33 r_work: 0.12833 shift mean: 0.005 shift max: 0.020 34 r_work: 0.12806 shift mean: 0.004 shift max: 0.017 35 r_work: 0.12773 shift mean: 0.005 shift max: 0.019 36 r_work: 0.12746 shift mean: 0.004 shift max: 0.017 37 r_work: 0.12721 shift mean: 0.004 shift max: 0.017 38 r_work: 0.12693 shift mean: 0.004 shift max: 0.018 39 r_work: 0.12683 shift mean: 0.004 shift max: 0.014 40 r_work: 0.12660 shift mean: 0.004 shift max: 0.016 41 r_work: 0.12647 shift mean: 0.003 shift max: 0.013 42 r_work: 0.12634 shift mean: 0.004 shift max: 0.015 43 r_work: 0.12619 shift mean: 0.003 shift max: 0.013 44 r_work: 0.12609 shift mean: 0.003 shift max: 0.015 45 r_work: 0.12601 shift mean: 0.003 shift max: 0.014 46 r_work: 0.12589 shift mean: 0.003 shift max: 0.014 47 r_work: 0.12577 shift mean: 0.003 shift max: 0.015 48 r_work: 0.12569 shift mean: 0.003 shift max: 0.013 49 r_work: 0.12559 shift mean: 0.003 shift max: 0.014 50 r_work: 0.12548 shift mean: 0.003 shift max: 0.013 51 r_work: 0.12542 shift mean: 0.003 shift max: 0.012 52 r_work: 0.12532 shift mean: 0.003 shift max: 0.013 53 r_work: 0.12524 shift mean: 0.002 shift max: 0.011 54 r_work: 0.12513 shift mean: 0.003 shift max: 0.013 55 r_work: 0.12504 shift mean: 0.002 shift max: 0.011 56 r_work: 0.12494 shift mean: 0.002 shift max: 0.013 57 r_work: 0.12488 shift mean: 0.002 shift max: 0.011 58 r_work: 0.12481 shift mean: 0.002 shift max: 0.012 59 r_work: 0.12470 shift mean: 0.002 shift max: 0.012 60 r_work: 0.12464 shift mean: 0.002 shift max: 0.011 61 r_work: 0.12453 shift mean: 0.002 shift max: 0.012 62 r_work: 0.12442 shift mean: 0.002 shift max: 0.011 63 r_work: 0.12434 shift mean: 0.002 shift max: 0.011 64 r_work: 0.12424 shift mean: 0.002 shift max: 0.012 65 r_work: 0.12415 shift mean: 0.002 shift max: 0.010 66 r_work: 0.12409 shift mean: 0.002 shift max: 0.011 67 r_work: 0.12401 shift mean: 0.002 shift max: 0.009 68 r_work: 0.12394 shift mean: 0.002 shift max: 0.010 69 r_work: 0.12391 shift mean: 0.002 shift max: 0.009 70 r_work: 0.12387 shift mean: 0.002 shift max: 0.010 71 r_work: 0.12378 shift mean: 0.002 shift max: 0.009 72 r_work: 0.12373 shift mean: 0.002 shift max: 0.009 73 r_work: 0.12369 shift mean: 0.002 shift max: 0.009 74 r_work: 0.12366 shift mean: 0.002 shift max: 0.009 75 r_work: 0.12361 shift mean: 0.001 shift max: 0.009 76 r_work: 0.12360 shift mean: 0.002 shift max: 0.010 77 r_work: 0.12357 shift mean: 0.001 shift max: 0.009 78 r_work: 0.12357 shift mean: 0.002 shift max: 0.011 79 r_work: 0.12352 shift mean: 0.001 shift max: 0.009 80 r_work: 0.12351 shift mean: 0.001 shift max: 0.010 81 r_work: 0.12347 shift mean: 0.001 shift max: 0.009 82 r_work: 0.12346 shift mean: 0.001 shift max: 0.010 83 r_work: 0.12347 shift mean: 0.001 shift max: 0.009 84 r_work: 0.12346 shift mean: 0.001 shift max: 0.010 85 r_work: 0.12343 shift mean: 0.001 shift max: 0.009 86 r_work: 0.12343 shift mean: 0.001 shift max: 0.009 87 r_work: 0.12341 shift mean: 0.001 shift max: 0.008 88 r_work: 0.12340 shift mean: 0.001 shift max: 0.010 89 r_work: 0.12340 shift mean: 0.001 shift max: 0.007 90 r_work: 0.12337 shift mean: 0.001 shift max: 0.009 91 r_work: 0.12334 shift mean: 0.001 shift max: 0.007 92 r_work: 0.12333 shift mean: 0.001 shift max: 0.008 93 r_work: 0.12331 shift mean: 0.001 shift max: 0.007 94 r_work: 0.12330 shift mean: 0.001 shift max: 0.008 95 r_work: 0.12328 shift mean: 0.001 shift max: 0.006 96 r_work: 0.12327 shift mean: 0.001 shift max: 0.007 97 r_work: 0.12324 shift mean: 0.001 shift max: 0.006 98 r_work: 0.12323 shift mean: 0.001 shift max: 0.007 99 r_work: 0.12321 shift mean: 0.001 shift max: 0.005 100 r_work: 0.12320 shift mean: 0.001 shift max: 0.007 101 6: Rw: 0.1232 Rf: 0.1856 Rf-Rw: 0.0624 bond: 0.011 angle: 1.76 clash: 1.9 rota: 0.00 rama: f: 96.43 o: 0.00 Z: -2.39 cb: 0.41 shift start/prev: 0.239 0.033 rws(prev): 0.088 rws: 0.088 n_fev: 101 6: Rw: 0.1232 Rf: 0.1856 Rf-Rw: 0.0624 bond: 0.011 angle: 1.76 clash: 1.9 rota: 0.00 rama: f: 96.43 o: 0.00 Z: -2.39 cb: 0.41 shift start/prev: 0.239 0.033 rws(prev): 0.088 rws: 0.132 n_fev: 101 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.1795 Best restraints scale: 0.296 Best Rwork, Rfree (at refinement start): 0.1494 0.1890 At refinement start Rw: 0.1494 Rf: 0.1890 Rf-Rw: 0.0396 bond: 0.009 angle: 1.44 clash: 1.0 rota: 0.00 rama: f: 97.62 o: 0.00 Z: -0.86 cb: 0.00 shift start/prev: 0.171 0.091 Refinement: r_work: 0.14936 shift mean: 0.000 shift max: 0.000 1 r_work: 0.14651 shift mean: 0.003 shift max: 0.019 2 r_work: 0.14651 shift mean: 0.000 shift max: 0.000 3 r_work: 0.14669 shift mean: 0.000 shift max: 0.002 4 r_work: 0.14678 shift mean: 0.000 shift max: 0.002 5 r_work: 0.14678 shift mean: 0.000 shift max: 0.002 6 r_work: 0.14671 shift mean: 0.000 shift max: 0.003 7 r_work: 0.14653 shift mean: 0.000 shift max: 0.003 8 r_work: 0.14635 shift mean: 0.001 shift max: 0.004 9 r_work: 0.14611 shift mean: 0.001 shift max: 0.005 10 r_work: 0.14584 shift mean: 0.001 shift max: 0.006 11 r_work: 0.14543 shift mean: 0.001 shift max: 0.008 12 r_work: 0.14480 shift mean: 0.001 shift max: 0.011 13 r_work: 0.14376 shift mean: 0.002 shift max: 0.018 14 r_work: 0.14292 shift mean: 0.002 shift max: 0.015 15 r_work: 0.14210 shift mean: 0.002 shift max: 0.016 16 r_work: 0.14106 shift mean: 0.002 shift max: 0.021 17 r_work: 0.14032 shift mean: 0.002 shift max: 0.016 18 r_work: 0.13955 shift mean: 0.002 shift max: 0.019 19 r_work: 0.13894 shift mean: 0.002 shift max: 0.015 20 r_work: 0.13839 shift mean: 0.002 shift max: 0.016 21 r_work: 0.13782 shift mean: 0.002 shift max: 0.017 22 r_work: 0.13740 shift mean: 0.002 shift max: 0.014 23 r_work: 0.13699 shift mean: 0.002 shift max: 0.017 24 r_work: 0.13668 shift mean: 0.002 shift max: 0.014 25 r_work: 0.13637 shift mean: 0.002 shift max: 0.016 26 r_work: 0.13615 shift mean: 0.002 shift max: 0.014 27 r_work: 0.13593 shift mean: 0.002 shift max: 0.015 28 r_work: 0.13573 shift mean: 0.002 shift max: 0.014 29 r_work: 0.13556 shift mean: 0.002 shift max: 0.014 30 r_work: 0.13542 shift mean: 0.002 shift max: 0.013 31 r_work: 0.13529 shift mean: 0.002 shift max: 0.013 32 r_work: 0.13515 shift mean: 0.002 shift max: 0.012 33 r_work: 0.13503 shift mean: 0.002 shift max: 0.011 34 r_work: 0.13492 shift mean: 0.002 shift max: 0.011 35 r_work: 0.13482 shift mean: 0.002 shift max: 0.010 36 r_work: 0.13470 shift mean: 0.002 shift max: 0.009 37 r_work: 0.13461 shift mean: 0.002 shift max: 0.010 38 r_work: 0.13453 shift mean: 0.002 shift max: 0.008 39 r_work: 0.13446 shift mean: 0.002 shift max: 0.009 40 r_work: 0.13442 shift mean: 0.002 shift max: 0.008 41 r_work: 0.13435 shift mean: 0.002 shift max: 0.009 42 r_work: 0.13429 shift mean: 0.002 shift max: 0.008 43 r_work: 0.13421 shift mean: 0.002 shift max: 0.008 44 r_work: 0.13415 shift mean: 0.001 shift max: 0.007 45 r_work: 0.13410 shift mean: 0.001 shift max: 0.008 46 r_work: 0.13405 shift mean: 0.001 shift max: 0.007 47 r_work: 0.13402 shift mean: 0.001 shift max: 0.009 48 r_work: 0.13400 shift mean: 0.001 shift max: 0.008 49 r_work: 0.13395 shift mean: 0.001 shift max: 0.010 50 r_work: 0.13393 shift mean: 0.001 shift max: 0.008 51 r_work: 0.13388 shift mean: 0.001 shift max: 0.010 52 0: Rw: 0.1339 Rf: 0.1874 Rf-Rw: 0.0535 bond: 0.009 angle: 1.56 clash: 1.0 rota: 0.00 rama: f: 97.22 o: 0.00 Z: -1.82 cb: 0.00 shift start/prev: 0.223 0.063 n_fev: 52 r_work: 0.13388 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13257 shift mean: 0.002 shift max: 0.032 2 r_work: 0.13257 shift mean: 0.000 shift max: 0.000 3 r_work: 0.13270 shift mean: 0.000 shift max: 0.005 4 r_work: 0.13280 shift mean: 0.000 shift max: 0.005 5 r_work: 0.13286 shift mean: 0.000 shift max: 0.004 6 r_work: 0.13290 shift mean: 0.000 shift max: 0.003 7 r_work: 0.13291 shift mean: 0.000 shift max: 0.003 8 r_work: 0.13291 shift mean: 0.000 shift max: 0.002 9 r_work: 0.13289 shift mean: 0.000 shift max: 0.002 10 r_work: 0.13287 shift mean: 0.000 shift max: 0.002 11 r_work: 0.13284 shift mean: 0.000 shift max: 0.002 12 r_work: 0.13279 shift mean: 0.000 shift max: 0.001 13 r_work: 0.13272 shift mean: 0.000 shift max: 0.001 14 r_work: 0.13262 shift mean: 0.000 shift max: 0.002 15 r_work: 0.13245 shift mean: 0.001 shift max: 0.003 16 r_work: 0.13220 shift mean: 0.001 shift max: 0.004 17 r_work: 0.13178 shift mean: 0.001 shift max: 0.007 18 r_work: 0.13147 shift mean: 0.001 shift max: 0.005 19 r_work: 0.13119 shift mean: 0.001 shift max: 0.005 20 r_work: 0.13089 shift mean: 0.001 shift max: 0.006 21 r_work: 0.13065 shift mean: 0.001 shift max: 0.004 22 r_work: 0.13042 shift mean: 0.001 shift max: 0.005 23 r_work: 0.13024 shift mean: 0.001 shift max: 0.004 24 r_work: 0.13003 shift mean: 0.001 shift max: 0.005 25 r_work: 0.12986 shift mean: 0.001 shift max: 0.006 26 r_work: 0.12975 shift mean: 0.001 shift max: 0.005 27 r_work: 0.12960 shift mean: 0.001 shift max: 0.006 28 r_work: 0.12949 shift mean: 0.001 shift max: 0.005 29 r_work: 0.12933 shift mean: 0.001 shift max: 0.007 30 r_work: 0.12920 shift mean: 0.001 shift max: 0.007 31 r_work: 0.12907 shift mean: 0.002 shift max: 0.009 32 r_work: 0.12896 shift mean: 0.002 shift max: 0.010 33 r_work: 0.12879 shift mean: 0.002 shift max: 0.011 34 r_work: 0.12865 shift mean: 0.002 shift max: 0.011 35 r_work: 0.12851 shift mean: 0.002 shift max: 0.014 36 r_work: 0.12839 shift mean: 0.002 shift max: 0.012 37 r_work: 0.12823 shift mean: 0.002 shift max: 0.015 38 r_work: 0.12815 shift mean: 0.002 shift max: 0.011 39 r_work: 0.12802 shift mean: 0.002 shift max: 0.013 40 r_work: 0.12791 shift mean: 0.002 shift max: 0.011 41 r_work: 0.12781 shift mean: 0.002 shift max: 0.012 42 r_work: 0.12776 shift mean: 0.002 shift max: 0.011 43 r_work: 0.12769 shift mean: 0.002 shift max: 0.011 44 r_work: 0.12764 shift mean: 0.001 shift max: 0.010 45 r_work: 0.12759 shift mean: 0.002 shift max: 0.011 46 r_work: 0.12756 shift mean: 0.001 shift max: 0.009 47 r_work: 0.12754 shift mean: 0.002 shift max: 0.011 48 r_work: 0.12755 shift mean: 0.001 shift max: 0.008 49 r_work: 0.12755 shift mean: 0.001 shift max: 0.010 50 r_work: 0.12752 shift mean: 0.001 shift max: 0.008 51 r_work: 0.12752 shift mean: 0.001 shift max: 0.009 52 1: Rw: 0.1275 Rf: 0.1930 Rf-Rw: 0.0654 bond: 0.010 angle: 1.64 clash: 1.2 rota: 0.00 rama: f: 97.22 o: 0.00 Z: -2.20 cb: 0.00 shift start/prev: 0.251 0.044 n_fev: 52 r_work: 0.12752 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12686 shift mean: 0.001 shift max: 0.016 2 r_work: 0.12686 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12693 shift mean: 0.000 shift max: 0.003 4 r_work: 0.12697 shift mean: 0.000 shift max: 0.003 5 r_work: 0.12700 shift mean: 0.000 shift max: 0.002 6 r_work: 0.12702 shift mean: 0.000 shift max: 0.002 7 r_work: 0.12702 shift mean: 0.000 shift max: 0.001 8 r_work: 0.12703 shift mean: 0.000 shift max: 0.001 9 r_work: 0.12703 shift mean: 0.000 shift max: 0.001 10 r_work: 0.12702 shift mean: 0.000 shift max: 0.001 11 r_work: 0.12700 shift mean: 0.000 shift max: 0.001 12 r_work: 0.12699 shift mean: 0.000 shift max: 0.001 13 r_work: 0.12695 shift mean: 0.000 shift max: 0.001 14 r_work: 0.12690 shift mean: 0.000 shift max: 0.002 15 r_work: 0.12684 shift mean: 0.000 shift max: 0.003 16 r_work: 0.12671 shift mean: 0.001 shift max: 0.004 17 r_work: 0.12657 shift mean: 0.001 shift max: 0.005 18 r_work: 0.12644 shift mean: 0.001 shift max: 0.003 19 r_work: 0.12634 shift mean: 0.001 shift max: 0.003 20 r_work: 0.12625 shift mean: 0.000 shift max: 0.003 21 r_work: 0.12617 shift mean: 0.000 shift max: 0.002 22 r_work: 0.12611 shift mean: 0.001 shift max: 0.003 23 r_work: 0.12605 shift mean: 0.000 shift max: 0.003 24 r_work: 0.12600 shift mean: 0.001 shift max: 0.004 25 r_work: 0.12596 shift mean: 0.000 shift max: 0.004 26 r_work: 0.12591 shift mean: 0.001 shift max: 0.004 27 r_work: 0.12588 shift mean: 0.001 shift max: 0.005 28 r_work: 0.12584 shift mean: 0.001 shift max: 0.006 29 r_work: 0.12583 shift mean: 0.001 shift max: 0.007 30 r_work: 0.12579 shift mean: 0.001 shift max: 0.009 31 r_work: 0.12580 shift mean: 0.001 shift max: 0.010 32 r_work: 0.12577 shift mean: 0.001 shift max: 0.011 33 r_work: 0.12575 shift mean: 0.001 shift max: 0.013 34 r_work: 0.12573 shift mean: 0.001 shift max: 0.013 35 r_work: 0.12571 shift mean: 0.001 shift max: 0.015 36 r_work: 0.12572 shift mean: 0.001 shift max: 0.014 37 r_work: 0.12571 shift mean: 0.001 shift max: 0.015 38 r_work: 0.12568 shift mean: 0.001 shift max: 0.014 39 r_work: 0.12565 shift mean: 0.001 shift max: 0.015 40 r_work: 0.12565 shift mean: 0.001 shift max: 0.013 41 r_work: 0.12561 shift mean: 0.001 shift max: 0.014 42 r_work: 0.12561 shift mean: 0.001 shift max: 0.013 43 r_work: 0.12560 shift mean: 0.001 shift max: 0.013 44 r_work: 0.12560 shift mean: 0.001 shift max: 0.011 45 r_work: 0.12561 shift mean: 0.001 shift max: 0.013 46 r_work: 0.12561 shift mean: 0.001 shift max: 0.011 47 r_work: 0.12560 shift mean: 0.001 shift max: 0.013 48 r_work: 0.12560 shift mean: 0.001 shift max: 0.010 49 r_work: 0.12559 shift mean: 0.001 shift max: 0.012 50 r_work: 0.12558 shift mean: 0.001 shift max: 0.011 51 r_work: 0.12557 shift mean: 0.001 shift max: 0.013 52 2: Rw: 0.1256 Rf: 0.1931 Rf-Rw: 0.0675 bond: 0.010 angle: 1.68 clash: 1.4 rota: 0.46 rama: f: 96.83 o: 0.00 Z: -2.44 cb: 0.00 shift start/prev: 0.264 0.029 n_fev: 52 r_work: 0.12557 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12524 shift mean: 0.001 shift max: 0.012 2 r_work: 0.12524 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12527 shift mean: 0.000 shift max: 0.002 4 r_work: 0.12529 shift mean: 0.000 shift max: 0.001 5 r_work: 0.12530 shift mean: 0.000 shift max: 0.001 6 r_work: 0.12530 shift mean: 0.000 shift max: 0.001 7 r_work: 0.12529 shift mean: 0.000 shift max: 0.001 8 r_work: 0.12529 shift mean: 0.000 shift max: 0.001 9 r_work: 0.12528 shift mean: 0.000 shift max: 0.001 10 r_work: 0.12527 shift mean: 0.000 shift max: 0.001 11 r_work: 0.12526 shift mean: 0.000 shift max: 0.001 12 r_work: 0.12524 shift mean: 0.000 shift max: 0.001 13 r_work: 0.12522 shift mean: 0.000 shift max: 0.001 14 r_work: 0.12518 shift mean: 0.000 shift max: 0.002 15 r_work: 0.12511 shift mean: 0.000 shift max: 0.004 16 r_work: 0.12503 shift mean: 0.001 shift max: 0.004 17 r_work: 0.12497 shift mean: 0.000 shift max: 0.004 18 r_work: 0.12490 shift mean: 0.000 shift max: 0.004 19 r_work: 0.12485 shift mean: 0.000 shift max: 0.004 20 r_work: 0.12482 shift mean: 0.000 shift max: 0.004 21 r_work: 0.12479 shift mean: 0.000 shift max: 0.004 22 r_work: 0.12476 shift mean: 0.000 shift max: 0.004 23 r_work: 0.12473 shift mean: 0.000 shift max: 0.005 24 r_work: 0.12470 shift mean: 0.000 shift max: 0.005 25 r_work: 0.12468 shift mean: 0.000 shift max: 0.006 26 r_work: 0.12465 shift mean: 0.000 shift max: 0.006 27 r_work: 0.12463 shift mean: 0.000 shift max: 0.007 28 r_work: 0.12462 shift mean: 0.001 shift max: 0.009 29 r_work: 0.12459 shift mean: 0.001 shift max: 0.010 30 r_work: 0.12457 shift mean: 0.001 shift max: 0.011 31 r_work: 0.12455 shift mean: 0.001 shift max: 0.012 32 r_work: 0.12452 shift mean: 0.001 shift max: 0.013 33 r_work: 0.12451 shift mean: 0.001 shift max: 0.014 34 r_work: 0.12449 shift mean: 0.001 shift max: 0.014 35 r_work: 0.12447 shift mean: 0.001 shift max: 0.014 36 r_work: 0.12446 shift mean: 0.001 shift max: 0.013 37 r_work: 0.12444 shift mean: 0.001 shift max: 0.013 38 r_work: 0.12443 shift mean: 0.001 shift max: 0.012 39 r_work: 0.12444 shift mean: 0.001 shift max: 0.013 40 r_work: 0.12444 shift mean: 0.001 shift max: 0.012 41 r_work: 0.12444 shift mean: 0.001 shift max: 0.012 42 r_work: 0.12444 shift mean: 0.001 shift max: 0.013 43 r_work: 0.12444 shift mean: 0.001 shift max: 0.012 44 r_work: 0.12444 shift mean: 0.001 shift max: 0.013 45 r_work: 0.12445 shift mean: 0.001 shift max: 0.015 46 r_work: 0.12444 shift mean: 0.001 shift max: 0.015 47 r_work: 0.12446 shift mean: 0.001 shift max: 0.016 48 r_work: 0.12448 shift mean: 0.001 shift max: 0.016 49 r_work: 0.12450 shift mean: 0.001 shift max: 0.016 50 r_work: 0.12451 shift mean: 0.001 shift max: 0.016 51 r_work: 0.12451 shift mean: 0.001 shift max: 0.017 52 3: Rw: 0.1245 Rf: 0.1956 Rf-Rw: 0.0711 bond: 0.010 angle: 1.70 clash: 1.2 rota: 0.46 rama: f: 96.83 o: 0.00 Z: -2.52 cb: 0.00 shift start/prev: 0.270 0.018 n_fev: 52 r_work: 0.12451 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12430 shift mean: 0.001 shift max: 0.003 2 r_work: 0.12430 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12430 shift mean: 0.000 shift max: 0.000 4 r_work: 0.12430 shift mean: 0.000 shift max: 0.001 5 r_work: 0.12428 shift mean: 0.000 shift max: 0.001 6 r_work: 0.12427 shift mean: 0.000 shift max: 0.001 7 r_work: 0.12426 shift mean: 0.000 shift max: 0.001 8 r_work: 0.12424 shift mean: 0.000 shift max: 0.001 9 r_work: 0.12421 shift mean: 0.000 shift max: 0.001 10 r_work: 0.12418 shift mean: 0.000 shift max: 0.002 11 r_work: 0.12414 shift mean: 0.000 shift max: 0.002 12 r_work: 0.12412 shift mean: 0.000 shift max: 0.002 13 r_work: 0.12410 shift mean: 0.000 shift max: 0.002 14 r_work: 0.12407 shift mean: 0.000 shift max: 0.002 15 r_work: 0.12405 shift mean: 0.000 shift max: 0.002 16 r_work: 0.12402 shift mean: 0.000 shift max: 0.002 17 r_work: 0.12400 shift mean: 0.000 shift max: 0.002 18 r_work: 0.12400 shift mean: 0.000 shift max: 0.002 19 r_work: 0.12399 shift mean: 0.000 shift max: 0.002 20 r_work: 0.12398 shift mean: 0.000 shift max: 0.002 21 r_work: 0.12398 shift mean: 0.000 shift max: 0.003 22 r_work: 0.12399 shift mean: 0.000 shift max: 0.003 23 r_work: 0.12399 shift mean: 0.000 shift max: 0.004 24 r_work: 0.12398 shift mean: 0.000 shift max: 0.004 25 r_work: 0.12398 shift mean: 0.000 shift max: 0.005 26 r_work: 0.12398 shift mean: 0.000 shift max: 0.005 27 r_work: 0.12397 shift mean: 0.000 shift max: 0.006 28 r_work: 0.12396 shift mean: 0.001 shift max: 0.006 29 r_work: 0.12397 shift mean: 0.001 shift max: 0.007 30 r_work: 0.12398 shift mean: 0.001 shift max: 0.007 31 r_work: 0.12397 shift mean: 0.001 shift max: 0.007 32 r_work: 0.12395 shift mean: 0.001 shift max: 0.008 33 r_work: 0.12394 shift mean: 0.001 shift max: 0.007 34 r_work: 0.12395 shift mean: 0.001 shift max: 0.007 35 r_work: 0.12396 shift mean: 0.001 shift max: 0.007 36 r_work: 0.12396 shift mean: 0.000 shift max: 0.006 37 r_work: 0.12395 shift mean: 0.000 shift max: 0.007 38 r_work: 0.12395 shift mean: 0.000 shift max: 0.007 39 r_work: 0.12396 shift mean: 0.000 shift max: 0.006 40 r_work: 0.12396 shift mean: 0.000 shift max: 0.006 41 r_work: 0.12397 shift mean: 0.000 shift max: 0.006 42 r_work: 0.12397 shift mean: 0.000 shift max: 0.007 43 r_work: 0.12397 shift mean: 0.000 shift max: 0.006 44 r_work: 0.12396 shift mean: 0.001 shift max: 0.007 45 r_work: 0.12395 shift mean: 0.000 shift max: 0.007 46 r_work: 0.12396 shift mean: 0.001 shift max: 0.008 47 r_work: 0.12394 shift mean: 0.001 shift max: 0.008 48 r_work: 0.12392 shift mean: 0.001 shift max: 0.008 49 r_work: 0.12392 shift mean: 0.001 shift max: 0.008 50 r_work: 0.12391 shift mean: 0.001 shift max: 0.009 51 4: Rw: 0.1239 Rf: 0.1963 Rf-Rw: 0.0724 bond: 0.010 angle: 1.71 clash: 1.4 rota: 0.46 rama: f: 96.83 o: 0.00 Z: -2.65 cb: 0.00 shift start/prev: 0.276 0.015 n_fev: 51 At refinement end: Rw: 0.1239 Rf: 0.1963 Rf-Rw: 0.0724 bond: 0.010 angle: 1.71 clash: 1.4 rota: 0.46 rama: f: 96.83 o: 0.00 Z: -2.65 cb: 0.00 shift start/prev: 0.276 0.015 Best Rwork, Rfree (after refinement): 0.1239 0.1963 See 2fdq_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 714.12 seconds wall clock time: 12 minutes 24.44 seconds (744.44 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)