Starting qr.refine on Tue May 21 03:11:24 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4yei/4yei.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4yei.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/4yei/4yei.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4yei/4yei.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4yei.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4yei.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)=0.5054 0.5078 0.4489 n_refl.: 12716 re-set all scales: r(all,work,free)=0.5054 0.5078 0.4489 n_refl.: 12716 remove outliers: r(all,work,free)=0.4962 0.4981 0.4489 n_refl.: 12706 bulk-solvent and scaling: r(all,work,free)=0.2667 0.2645 0.3108 n_refl.: 12706 remove outliers: r(all,work,free)=0.2666 0.2644 0.3108 n_refl.: 12705 Resolution Compl Nwork Nfree R_work kiso kani kmask 32.244-17.658 90.00 95 4 0.2413 2914.610 2879.916 2.285 1.093 0.430 17.650-14.285 98.02 94 5 0.1469 3072.743 3074.891 1.878 1.090 0.380 14.282-11.568 95.90 180 7 0.1329 3042.143 3008.537 1.982 1.075 0.360 11.530-9.354 97.49 335 14 0.2061 1647.940 1624.100 2.003 1.064 0.360 9.349-7.570 98.64 624 29 0.2356 1234.636 1185.944 1.656 1.043 0.310 7.566-6.123 98.85 1143 56 0.2731 959.094 911.970 1.673 1.014 0.250 6.123-4.955 97.48 2111 97 0.2865 851.510 800.988 1.905 0.967 0.250 4.954-4.009 97.40 3921 193 0.2493 1185.079 1157.779 2.348 0.898 0.180 4.009-3.554 97.79 3579 218 0.3369 714.830 640.185 2.281 0.832 0.130 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.8457 b_overall=-1.5099 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2644 r_free=0.3108 ------------------------------------------------------------------------------- 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 30": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 220": "OD1" <-> "OD2" Residue "B TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 220": "OD1" <-> "OD2" Residue "C TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 220": "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: 9333 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 3111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 3111 Classifications: {'peptide': 215} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "B" Number of atoms: 3111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 3111 Classifications: {'peptide': 215} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "C" Number of atoms: 3111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 3111 Classifications: {'peptide': 215} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 213} Time building chain proxies: 1.15, per 1000 atoms: 0.12 Number of scatterers: 9333 At special positions: 0 Unit cell: (110.36, 115.96, 164.12, 90, 90, 90) Space group: I 2 2 2 (No. 23) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 9 16.00 O 966 8.00 N 909 7.00 C 2865 6.00 H 4584 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: 1.79 Adding C-beta torsion restraints... Number of C-beta restraints generated: 1200 Time building geometry restraints manager: 2.06 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: 4581 1.13 - 1.30: 900 1.30 - 1.47: 1836 1.47 - 1.65: 2049 1.65 - 1.82: 15 Bond restraints: 9381 Sorted by residual: bond pdb=" ND1 HIS A 229 " pdb=" CE1 HIS A 229 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.62e+00 bond pdb=" ND1 HIS A 158 " pdb=" CE1 HIS A 158 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.61e+00 bond pdb=" ND1 HIS C 39 " pdb=" CE1 HIS C 39 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.56e+00 bond pdb=" ND1 HIS B 229 " pdb=" CE1 HIS B 229 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.50e+00 bond pdb=" ND1 HIS A 39 " pdb=" CE1 HIS A 39 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.42e+00 ... (remaining 9376 not shown) Histogram of bond angle deviations from ideal: 96.58 - 104.10: 28 104.10 - 111.62: 9846 111.62 - 119.15: 3551 119.15 - 126.67: 3325 126.67 - 134.19: 95 Bond angle restraints: 16845 Sorted by residual: angle pdb=" CD2 HIS B 64 " pdb=" NE2 HIS B 64 " pdb=" CE1 HIS B 64 " ideal model delta sigma weight residual 109.00 104.58 4.42 1.00e+00 1.00e+00 1.95e+01 angle pdb=" CD2 HIS A 64 " pdb=" NE2 HIS A 64 " pdb=" CE1 HIS A 64 " ideal model delta sigma weight residual 109.00 104.67 4.33 1.00e+00 1.00e+00 1.88e+01 angle pdb=" CD2 HIS C 64 " pdb=" NE2 HIS C 64 " pdb=" CE1 HIS C 64 " ideal model delta sigma weight residual 109.00 104.68 4.32 1.00e+00 1.00e+00 1.87e+01 angle pdb=" CD2 HIS B 39 " pdb=" NE2 HIS B 39 " pdb=" CE1 HIS B 39 " ideal model delta sigma weight residual 109.00 104.69 4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CD2 HIS A 39 " pdb=" NE2 HIS A 39 " pdb=" CE1 HIS A 39 " ideal model delta sigma weight residual 109.00 104.71 4.29 1.00e+00 1.00e+00 1.84e+01 ... (remaining 16840 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.17: 3858 12.17 - 24.33: 347 24.33 - 36.50: 106 36.50 - 48.66: 39 48.66 - 60.83: 33 Dihedral angle restraints: 4383 sinusoidal: 2373 harmonic: 2010 Sorted by residual: dihedral pdb=" CA SER C 211 " pdb=" C SER C 211 " pdb=" N LEU C 212 " pdb=" CA LEU C 212 " ideal model delta harmonic sigma weight residual -180.00 -160.89 -19.11 0 5.00e+00 4.00e-02 1.46e+01 dihedral pdb=" CA SER B 211 " pdb=" C SER B 211 " pdb=" N LEU B 212 " pdb=" CA LEU B 212 " ideal model delta harmonic sigma weight residual 180.00 -160.90 -19.10 0 5.00e+00 4.00e-02 1.46e+01 dihedral pdb=" CA SER A 211 " pdb=" C SER A 211 " pdb=" N LEU A 212 " pdb=" CA LEU A 212 " ideal model delta harmonic sigma weight residual 180.00 -161.50 -18.50 0 5.00e+00 4.00e-02 1.37e+01 ... (remaining 4380 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 410 0.064 - 0.128: 170 0.128 - 0.192: 92 0.192 - 0.256: 55 0.256 - 0.320: 38 Chirality restraints: 765 Sorted by residual: chirality pdb=" CA HIS B 39 " pdb=" N HIS B 39 " pdb=" C HIS B 39 " pdb=" CB HIS B 39 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.56e+00 chirality pdb=" CA HIS C 39 " pdb=" N HIS C 39 " pdb=" C HIS C 39 " pdb=" CB HIS C 39 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.48e+00 chirality pdb=" CB THR A 53 " pdb=" CA THR A 53 " pdb=" OG1 THR A 53 " pdb=" CG2 THR A 53 " both_signs ideal model delta sigma weight residual False 2.55 2.24 0.31 2.00e-01 2.50e+01 2.46e+00 ... (remaining 762 not shown) Planarity restraints: 1539 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG C 78 " -0.140 9.50e-02 1.11e+02 1.30e-01 3.33e+02 pdb=" NE ARG C 78 " -0.005 2.00e-02 2.50e+03 pdb=" CZ ARG C 78 " -0.038 2.00e-02 2.50e+03 pdb=" NH1 ARG C 78 " -0.034 2.00e-02 2.50e+03 pdb=" NH2 ARG C 78 " -0.122 2.00e-02 2.50e+03 pdb="HH11 ARG C 78 " 0.178 2.00e-02 2.50e+03 pdb="HH12 ARG C 78 " -0.189 2.00e-02 2.50e+03 pdb="HH21 ARG C 78 " -0.001 2.00e-02 2.50e+03 pdb="HH22 ARG C 78 " 0.217 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 78 " -0.149 9.50e-02 1.11e+02 1.29e-01 3.24e+02 pdb=" NE ARG A 78 " -0.006 2.00e-02 2.50e+03 pdb=" CZ ARG A 78 " -0.033 2.00e-02 2.50e+03 pdb=" NH1 ARG A 78 " -0.018 2.00e-02 2.50e+03 pdb=" NH2 ARG A 78 " -0.126 2.00e-02 2.50e+03 pdb="HH11 ARG A 78 " 0.167 2.00e-02 2.50e+03 pdb="HH12 ARG A 78 " -0.192 2.00e-02 2.50e+03 pdb="HH21 ARG A 78 " -0.000 2.00e-02 2.50e+03 pdb="HH22 ARG A 78 " 0.215 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 73 " -0.013 9.50e-02 1.11e+02 1.19e-01 3.19e+02 pdb=" NE ARG A 73 " -0.029 2.00e-02 2.50e+03 pdb=" CZ ARG A 73 " -0.075 2.00e-02 2.50e+03 pdb=" NH1 ARG A 73 " -0.194 2.00e-02 2.50e+03 pdb=" NH2 ARG A 73 " -0.113 2.00e-02 2.50e+03 pdb="HH11 ARG A 73 " 0.222 2.00e-02 2.50e+03 pdb="HH12 ARG A 73 " -0.003 2.00e-02 2.50e+03 pdb="HH21 ARG A 73 " 0.135 2.00e-02 2.50e+03 pdb="HH22 ARG A 73 " 0.056 2.00e-02 2.50e+03 ... (remaining 1536 not shown) Histogram of nonbonded interaction distances: 1.35 - 2.00: 476 2.00 - 2.65: 11642 2.65 - 3.30: 30923 3.30 - 3.95: 40466 3.95 - 4.60: 60854 Nonbonded interactions: 144361 Sorted by model distance: nonbonded pdb=" HA THR A 209 " pdb=" HD3 ARG A 208 " model vdw sym.op. 1.348 2.340 -x+2,y,-z+2 nonbonded pdb=" HD3 ARG A 208 " pdb=" HA THR A 209 " model vdw sym.op. 1.348 2.340 -x+2,y,-z+2 nonbonded pdb=" HE1 PHE A 225 " pdb=" HE1 PHE A 225 " model vdw sym.op. 1.375 2.000 x,-y+2,-z+2 nonbonded pdb=" HB3 ALA B 234 " pdb=" HE ARG C 216 " model vdw sym.op. 1.472 2.170 x,-y+2,-z+2 nonbonded pdb=" HE1 PHE B 225 " pdb=" HE1 PHE C 225 " model vdw sym.op. 1.486 2.000 x,-y+2,-z+2 ... (remaining 144356 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 966 7.97 2 N 909 6.97 2 C 2865 5.97 2 H 4584 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: 0.2644 Rf: 0.3108 Rf-Rw: 0.0464 bond: 0.009 angle: 1.53 clash: 0.0 rota: 0.00 rama: f: 99.22 o: 0.00 Z: -1.67 cb: 0.00 shift start/prev: 0.016 0.016 Optimal weight search: Data weight (initial): 127.5303856160478 r_work: 0.26437 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26216 shift mean: 0.004 shift max: 0.200 2 r_work: 0.26216 shift mean: 0.000 shift max: 0.000 3 r_work: 0.26238 shift mean: 0.000 shift max: 0.022 4 r_work: 0.26255 shift mean: 0.000 shift max: 0.017 5 r_work: 0.26265 shift mean: 0.000 shift max: 0.012 6 r_work: 0.26270 shift mean: 0.000 shift max: 0.007 7 r_work: 0.26270 shift mean: 0.000 shift max: 0.007 8 r_work: 0.26267 shift mean: 0.000 shift max: 0.008 9 r_work: 0.26261 shift mean: 0.000 shift max: 0.009 10 r_work: 0.26254 shift mean: 0.000 shift max: 0.010 11 r_work: 0.26246 shift mean: 0.000 shift max: 0.010 12 r_work: 0.26237 shift mean: 0.000 shift max: 0.011 13 r_work: 0.26221 shift mean: 0.000 shift max: 0.013 14 r_work: 0.26202 shift mean: 0.000 shift max: 0.016 15 r_work: 0.26173 shift mean: 0.001 shift max: 0.022 16 r_work: 0.26131 shift mean: 0.001 shift max: 0.032 17 r_work: 0.26064 shift mean: 0.001 shift max: 0.049 18 r_work: 0.25979 shift mean: 0.002 shift max: 0.060 19 r_work: 0.25911 shift mean: 0.001 shift max: 0.046 20 r_work: 0.25817 shift mean: 0.002 shift max: 0.058 21 r_work: 0.25755 shift mean: 0.001 shift max: 0.038 22 r_work: 0.25691 shift mean: 0.001 shift max: 0.035 23 r_work: 0.25614 shift mean: 0.002 shift max: 0.042 24 r_work: 0.25554 shift mean: 0.001 shift max: 0.030 25 r_work: 0.25480 shift mean: 0.002 shift max: 0.038 26 r_work: 0.25411 shift mean: 0.002 shift max: 0.034 27 r_work: 0.25338 shift mean: 0.002 shift max: 0.035 28 r_work: 0.25261 shift mean: 0.002 shift max: 0.037 29 r_work: 0.25198 shift mean: 0.002 shift max: 0.031 30 r_work: 0.25123 shift mean: 0.002 shift max: 0.036 31 r_work: 0.25058 shift mean: 0.002 shift max: 0.032 32 r_work: 0.24993 shift mean: 0.002 shift max: 0.034 33 r_work: 0.24929 shift mean: 0.002 shift max: 0.034 34 r_work: 0.24868 shift mean: 0.002 shift max: 0.033 35 r_work: 0.24811 shift mean: 0.002 shift max: 0.031 36 r_work: 0.24750 shift mean: 0.002 shift max: 0.033 37 r_work: 0.24701 shift mean: 0.002 shift max: 0.027 38 r_work: 0.24649 shift mean: 0.002 shift max: 0.029 39 r_work: 0.24607 shift mean: 0.002 shift max: 0.023 40 r_work: 0.24560 shift mean: 0.002 shift max: 0.024 41 r_work: 0.24521 shift mean: 0.002 shift max: 0.021 42 r_work: 0.24484 shift mean: 0.002 shift max: 0.023 43 r_work: 0.24452 shift mean: 0.002 shift max: 0.020 44 r_work: 0.24424 shift mean: 0.002 shift max: 0.019 45 r_work: 0.24395 shift mean: 0.002 shift max: 0.022 46 r_work: 0.24373 shift mean: 0.002 shift max: 0.019 47 r_work: 0.24348 shift mean: 0.002 shift max: 0.020 48 r_work: 0.24327 shift mean: 0.002 shift max: 0.020 49 r_work: 0.24312 shift mean: 0.002 shift max: 0.017 50 r_work: 0.24295 shift mean: 0.002 shift max: 0.020 51 r_work: 0.24284 shift mean: 0.001 shift max: 0.015 52 r_work: 0.24271 shift mean: 0.002 shift max: 0.017 53 r_work: 0.24260 shift mean: 0.002 shift max: 0.017 54 r_work: 0.24249 shift mean: 0.002 shift max: 0.018 55 r_work: 0.24241 shift mean: 0.002 shift max: 0.018 56 r_work: 0.24231 shift mean: 0.002 shift max: 0.018 57 r_work: 0.24221 shift mean: 0.002 shift max: 0.020 58 r_work: 0.24213 shift mean: 0.001 shift max: 0.019 59 r_work: 0.24206 shift mean: 0.001 shift max: 0.019 60 r_work: 0.24197 shift mean: 0.001 shift max: 0.021 61 r_work: 0.24191 shift mean: 0.001 shift max: 0.016 62 r_work: 0.24183 shift mean: 0.001 shift max: 0.020 63 r_work: 0.24176 shift mean: 0.001 shift max: 0.016 64 r_work: 0.24166 shift mean: 0.001 shift max: 0.018 65 r_work: 0.24158 shift mean: 0.001 shift max: 0.018 66 r_work: 0.24150 shift mean: 0.001 shift max: 0.017 67 r_work: 0.24143 shift mean: 0.001 shift max: 0.017 68 r_work: 0.24136 shift mean: 0.001 shift max: 0.013 69 r_work: 0.24126 shift mean: 0.001 shift max: 0.014 70 r_work: 0.24118 shift mean: 0.001 shift max: 0.012 71 r_work: 0.24110 shift mean: 0.001 shift max: 0.013 72 r_work: 0.24102 shift mean: 0.001 shift max: 0.015 73 r_work: 0.24093 shift mean: 0.001 shift max: 0.012 74 r_work: 0.24083 shift mean: 0.001 shift max: 0.016 75 r_work: 0.24074 shift mean: 0.001 shift max: 0.013 76 r_work: 0.24064 shift mean: 0.001 shift max: 0.015 77 r_work: 0.24057 shift mean: 0.001 shift max: 0.014 78 r_work: 0.24049 shift mean: 0.001 shift max: 0.014 79 r_work: 0.24038 shift mean: 0.001 shift max: 0.014 80 r_work: 0.24029 shift mean: 0.001 shift max: 0.011 81 r_work: 0.24020 shift mean: 0.001 shift max: 0.012 82 r_work: 0.24012 shift mean: 0.001 shift max: 0.009 83 r_work: 0.24006 shift mean: 0.001 shift max: 0.010 84 r_work: 0.23997 shift mean: 0.001 shift max: 0.010 85 r_work: 0.23990 shift mean: 0.001 shift max: 0.009 86 r_work: 0.23982 shift mean: 0.001 shift max: 0.011 87 r_work: 0.23974 shift mean: 0.001 shift max: 0.009 88 r_work: 0.23966 shift mean: 0.001 shift max: 0.010 89 r_work: 0.23960 shift mean: 0.001 shift max: 0.008 90 r_work: 0.23951 shift mean: 0.001 shift max: 0.009 91 r_work: 0.23946 shift mean: 0.001 shift max: 0.008 92 r_work: 0.23940 shift mean: 0.001 shift max: 0.009 93 r_work: 0.23934 shift mean: 0.001 shift max: 0.008 94 r_work: 0.23928 shift mean: 0.001 shift max: 0.010 95 r_work: 0.23922 shift mean: 0.001 shift max: 0.010 96 r_work: 0.23914 shift mean: 0.001 shift max: 0.010 97 r_work: 0.23906 shift mean: 0.001 shift max: 0.010 98 r_work: 0.23899 shift mean: 0.001 shift max: 0.011 99 r_work: 0.23895 shift mean: 0.001 shift max: 0.009 100 r_work: 0.23888 shift mean: 0.001 shift max: 0.011 101 r_work: 0.23883 shift mean: 0.001 shift max: 0.009 102 0: Rw: 0.2388 Rf: 0.2923 Rf-Rw: 0.0535 bond: 0.009 angle: 1.56 clash: 0.0 rota: 0.00 rama: f: 99.22 o: 0.00 Z: -1.58 cb: 0.00 shift start/prev: 0.109 0.094 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2388 Rf: 0.2923 Rf-Rw: 0.0535 bond: 0.009 angle: 1.56 clash: 0.0 rota: 0.00 rama: f: 99.22 o: 0.00 Z: -1.58 cb: 0.00 shift start/prev: 0.109 0.094 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.26437 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26109 shift mean: 0.004 shift max: 0.200 2 r_work: 0.26109 shift mean: 0.000 shift max: 0.000 3 r_work: 0.26143 shift mean: 0.001 shift max: 0.021 4 r_work: 0.26167 shift mean: 0.000 shift max: 0.016 5 r_work: 0.26181 shift mean: 0.000 shift max: 0.012 6 r_work: 0.26187 shift mean: 0.000 shift max: 0.007 7 r_work: 0.26186 shift mean: 0.000 shift max: 0.008 8 r_work: 0.26180 shift mean: 0.000 shift max: 0.009 9 r_work: 0.26171 shift mean: 0.000 shift max: 0.010 10 r_work: 0.26161 shift mean: 0.000 shift max: 0.010 11 r_work: 0.26149 shift mean: 0.000 shift max: 0.011 12 r_work: 0.26129 shift mean: 0.000 shift max: 0.012 13 r_work: 0.26105 shift mean: 0.001 shift max: 0.015 14 r_work: 0.26071 shift mean: 0.001 shift max: 0.019 15 r_work: 0.26020 shift mean: 0.001 shift max: 0.028 16 r_work: 0.25942 shift mean: 0.001 shift max: 0.041 17 r_work: 0.25812 shift mean: 0.002 shift max: 0.066 18 r_work: 0.25709 shift mean: 0.002 shift max: 0.052 19 r_work: 0.25603 shift mean: 0.002 shift max: 0.047 20 r_work: 0.25456 shift mean: 0.003 shift max: 0.064 21 r_work: 0.25357 shift mean: 0.002 shift max: 0.042 22 r_work: 0.25245 shift mean: 0.002 shift max: 0.041 23 r_work: 0.25147 shift mean: 0.002 shift max: 0.037 24 r_work: 0.25055 shift mean: 0.002 shift max: 0.036 25 r_work: 0.24932 shift mean: 0.003 shift max: 0.045 26 r_work: 0.24845 shift mean: 0.002 shift max: 0.033 27 r_work: 0.24741 shift mean: 0.003 shift max: 0.041 28 r_work: 0.24661 shift mean: 0.002 shift max: 0.032 29 r_work: 0.24577 shift mean: 0.003 shift max: 0.035 30 r_work: 0.24497 shift mean: 0.003 shift max: 0.033 31 r_work: 0.24420 shift mean: 0.003 shift max: 0.033 32 r_work: 0.24344 shift mean: 0.003 shift max: 0.034 33 r_work: 0.24274 shift mean: 0.003 shift max: 0.033 34 r_work: 0.24208 shift mean: 0.003 shift max: 0.033 35 r_work: 0.24144 shift mean: 0.003 shift max: 0.031 36 r_work: 0.24086 shift mean: 0.003 shift max: 0.030 37 r_work: 0.24036 shift mean: 0.003 shift max: 0.026 38 r_work: 0.23989 shift mean: 0.003 shift max: 0.025 39 r_work: 0.23945 shift mean: 0.003 shift max: 0.025 40 r_work: 0.23907 shift mean: 0.002 shift max: 0.021 41 r_work: 0.23874 shift mean: 0.002 shift max: 0.022 42 r_work: 0.23844 shift mean: 0.002 shift max: 0.021 43 r_work: 0.23820 shift mean: 0.002 shift max: 0.019 44 r_work: 0.23798 shift mean: 0.002 shift max: 0.020 45 r_work: 0.23780 shift mean: 0.002 shift max: 0.019 46 r_work: 0.23759 shift mean: 0.002 shift max: 0.019 47 r_work: 0.23742 shift mean: 0.002 shift max: 0.019 48 r_work: 0.23728 shift mean: 0.002 shift max: 0.017 49 r_work: 0.23719 shift mean: 0.002 shift max: 0.017 50 r_work: 0.23709 shift mean: 0.002 shift max: 0.016 51 r_work: 0.23699 shift mean: 0.002 shift max: 0.018 52 r_work: 0.23690 shift mean: 0.002 shift max: 0.015 53 r_work: 0.23682 shift mean: 0.002 shift max: 0.019 54 r_work: 0.23677 shift mean: 0.002 shift max: 0.020 55 r_work: 0.23671 shift mean: 0.002 shift max: 0.020 56 r_work: 0.23662 shift mean: 0.002 shift max: 0.022 57 r_work: 0.23656 shift mean: 0.002 shift max: 0.018 58 r_work: 0.23650 shift mean: 0.002 shift max: 0.021 59 r_work: 0.23642 shift mean: 0.002 shift max: 0.019 60 r_work: 0.23634 shift mean: 0.002 shift max: 0.019 61 r_work: 0.23624 shift mean: 0.002 shift max: 0.020 62 r_work: 0.23616 shift mean: 0.001 shift max: 0.018 63 r_work: 0.23606 shift mean: 0.002 shift max: 0.019 64 r_work: 0.23598 shift mean: 0.001 shift max: 0.017 65 r_work: 0.23584 shift mean: 0.001 shift max: 0.017 66 r_work: 0.23574 shift mean: 0.001 shift max: 0.016 67 r_work: 0.23562 shift mean: 0.001 shift max: 0.016 68 r_work: 0.23548 shift mean: 0.001 shift max: 0.015 69 r_work: 0.23536 shift mean: 0.001 shift max: 0.013 70 r_work: 0.23521 shift mean: 0.002 shift max: 0.016 71 r_work: 0.23510 shift mean: 0.001 shift max: 0.011 72 r_work: 0.23494 shift mean: 0.001 shift max: 0.015 73 r_work: 0.23484 shift mean: 0.001 shift max: 0.012 74 r_work: 0.23471 shift mean: 0.001 shift max: 0.014 75 r_work: 0.23458 shift mean: 0.001 shift max: 0.013 76 r_work: 0.23446 shift mean: 0.001 shift max: 0.013 77 r_work: 0.23432 shift mean: 0.001 shift max: 0.014 78 r_work: 0.23421 shift mean: 0.001 shift max: 0.011 79 r_work: 0.23407 shift mean: 0.001 shift max: 0.012 80 r_work: 0.23397 shift mean: 0.001 shift max: 0.011 81 r_work: 0.23388 shift mean: 0.001 shift max: 0.011 82 r_work: 0.23376 shift mean: 0.001 shift max: 0.012 83 r_work: 0.23367 shift mean: 0.001 shift max: 0.009 84 r_work: 0.23356 shift mean: 0.001 shift max: 0.011 85 r_work: 0.23346 shift mean: 0.001 shift max: 0.008 86 r_work: 0.23335 shift mean: 0.001 shift max: 0.010 87 r_work: 0.23325 shift mean: 0.001 shift max: 0.009 88 r_work: 0.23316 shift mean: 0.001 shift max: 0.009 89 r_work: 0.23306 shift mean: 0.001 shift max: 0.010 90 r_work: 0.23298 shift mean: 0.001 shift max: 0.008 91 r_work: 0.23289 shift mean: 0.001 shift max: 0.010 92 r_work: 0.23282 shift mean: 0.001 shift max: 0.009 93 r_work: 0.23273 shift mean: 0.001 shift max: 0.009 94 r_work: 0.23265 shift mean: 0.001 shift max: 0.012 95 r_work: 0.23259 shift mean: 0.001 shift max: 0.008 96 r_work: 0.23252 shift mean: 0.001 shift max: 0.011 97 r_work: 0.23244 shift mean: 0.001 shift max: 0.008 98 r_work: 0.23237 shift mean: 0.001 shift max: 0.010 99 r_work: 0.23230 shift mean: 0.001 shift max: 0.009 100 r_work: 0.23223 shift mean: 0.001 shift max: 0.011 101 r_work: 0.23217 shift mean: 0.001 shift max: 0.011 102 1: Rw: 0.2322 Rf: 0.2883 Rf-Rw: 0.0562 bond: 0.009 angle: 1.58 clash: 0.0 rota: 0.00 rama: f: 99.37 o: 0.00 Z: -1.61 cb: 0.00 shift start/prev: 0.133 0.029 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2322 Rf: 0.2883 Rf-Rw: 0.0562 bond: 0.009 angle: 1.58 clash: 0.0 rota: 0.00 rama: f: 99.37 o: 0.00 Z: -1.61 cb: 0.00 shift start/prev: 0.133 0.029 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.26437 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25951 shift mean: 0.006 shift max: 0.200 2 r_work: 0.25951 shift mean: 0.000 shift max: 0.000 3 r_work: 0.26000 shift mean: 0.001 shift max: 0.021 4 r_work: 0.26035 shift mean: 0.001 shift max: 0.016 5 r_work: 0.26053 shift mean: 0.000 shift max: 0.013 6 r_work: 0.26059 shift mean: 0.000 shift max: 0.008 7 r_work: 0.26053 shift mean: 0.000 shift max: 0.009 8 r_work: 0.26045 shift mean: 0.000 shift max: 0.010 9 r_work: 0.26030 shift mean: 0.000 shift max: 0.011 10 r_work: 0.26011 shift mean: 0.001 shift max: 0.012 11 r_work: 0.25989 shift mean: 0.001 shift max: 0.013 12 r_work: 0.25959 shift mean: 0.001 shift max: 0.015 13 r_work: 0.25914 shift mean: 0.001 shift max: 0.018 14 r_work: 0.25852 shift mean: 0.001 shift max: 0.025 15 r_work: 0.25755 shift mean: 0.002 shift max: 0.037 16 r_work: 0.25601 shift mean: 0.003 shift max: 0.056 17 r_work: 0.25413 shift mean: 0.004 shift max: 0.069 18 r_work: 0.25250 shift mean: 0.003 shift max: 0.054 19 r_work: 0.25036 shift mean: 0.004 shift max: 0.068 20 r_work: 0.24897 shift mean: 0.003 shift max: 0.043 21 r_work: 0.24766 shift mean: 0.003 shift max: 0.037 22 r_work: 0.24599 shift mean: 0.004 shift max: 0.047 23 r_work: 0.24488 shift mean: 0.003 shift max: 0.032 24 r_work: 0.24356 shift mean: 0.004 shift max: 0.039 25 r_work: 0.24236 shift mean: 0.004 shift max: 0.037 26 r_work: 0.24133 shift mean: 0.003 shift max: 0.033 27 r_work: 0.24022 shift mean: 0.004 shift max: 0.038 28 r_work: 0.23936 shift mean: 0.003 shift max: 0.031 29 r_work: 0.23842 shift mean: 0.004 shift max: 0.038 30 r_work: 0.23773 shift mean: 0.003 shift max: 0.030 31 r_work: 0.23703 shift mean: 0.004 shift max: 0.034 32 r_work: 0.23638 shift mean: 0.003 shift max: 0.031 33 r_work: 0.23575 shift mean: 0.004 shift max: 0.030 34 r_work: 0.23521 shift mean: 0.003 shift max: 0.030 35 r_work: 0.23468 shift mean: 0.004 shift max: 0.029 36 r_work: 0.23422 shift mean: 0.003 shift max: 0.025 37 r_work: 0.23378 shift mean: 0.003 shift max: 0.024 38 r_work: 0.23336 shift mean: 0.003 shift max: 0.024 39 r_work: 0.23301 shift mean: 0.003 shift max: 0.022 40 r_work: 0.23265 shift mean: 0.003 shift max: 0.025 41 r_work: 0.23236 shift mean: 0.003 shift max: 0.022 42 r_work: 0.23204 shift mean: 0.003 shift max: 0.022 43 r_work: 0.23178 shift mean: 0.003 shift max: 0.022 44 r_work: 0.23156 shift mean: 0.002 shift max: 0.018 45 r_work: 0.23134 shift mean: 0.003 shift max: 0.020 46 r_work: 0.23115 shift mean: 0.002 shift max: 0.018 47 r_work: 0.23096 shift mean: 0.003 shift max: 0.020 48 r_work: 0.23082 shift mean: 0.003 shift max: 0.019 49 r_work: 0.23066 shift mean: 0.003 shift max: 0.019 50 r_work: 0.23051 shift mean: 0.003 shift max: 0.020 51 r_work: 0.23038 shift mean: 0.002 shift max: 0.019 52 r_work: 0.23024 shift mean: 0.003 shift max: 0.021 53 r_work: 0.23011 shift mean: 0.002 shift max: 0.020 54 r_work: 0.23000 shift mean: 0.002 shift max: 0.021 55 r_work: 0.22987 shift mean: 0.002 shift max: 0.021 56 r_work: 0.22977 shift mean: 0.002 shift max: 0.018 57 r_work: 0.22964 shift mean: 0.002 shift max: 0.020 58 r_work: 0.22954 shift mean: 0.002 shift max: 0.017 59 r_work: 0.22942 shift mean: 0.002 shift max: 0.018 60 r_work: 0.22928 shift mean: 0.002 shift max: 0.017 61 r_work: 0.22917 shift mean: 0.002 shift max: 0.016 62 r_work: 0.22901 shift mean: 0.002 shift max: 0.018 63 r_work: 0.22891 shift mean: 0.002 shift max: 0.015 64 r_work: 0.22877 shift mean: 0.002 shift max: 0.018 65 r_work: 0.22866 shift mean: 0.002 shift max: 0.014 66 r_work: 0.22854 shift mean: 0.002 shift max: 0.015 67 r_work: 0.22841 shift mean: 0.002 shift max: 0.015 68 r_work: 0.22829 shift mean: 0.002 shift max: 0.014 69 r_work: 0.22815 shift mean: 0.002 shift max: 0.016 70 r_work: 0.22802 shift mean: 0.002 shift max: 0.013 71 r_work: 0.22788 shift mean: 0.002 shift max: 0.014 72 r_work: 0.22777 shift mean: 0.001 shift max: 0.012 73 r_work: 0.22763 shift mean: 0.002 shift max: 0.014 74 r_work: 0.22751 shift mean: 0.001 shift max: 0.011 75 r_work: 0.22739 shift mean: 0.002 shift max: 0.013 76 r_work: 0.22727 shift mean: 0.001 shift max: 0.011 77 r_work: 0.22717 shift mean: 0.001 shift max: 0.011 78 r_work: 0.22707 shift mean: 0.001 shift max: 0.011 79 r_work: 0.22697 shift mean: 0.001 shift max: 0.009 80 r_work: 0.22689 shift mean: 0.001 shift max: 0.010 81 r_work: 0.22682 shift mean: 0.001 shift max: 0.009 82 r_work: 0.22673 shift mean: 0.001 shift max: 0.009 83 r_work: 0.22664 shift mean: 0.001 shift max: 0.010 84 r_work: 0.22659 shift mean: 0.001 shift max: 0.008 85 r_work: 0.22653 shift mean: 0.001 shift max: 0.009 86 r_work: 0.22648 shift mean: 0.001 shift max: 0.008 87 r_work: 0.22641 shift mean: 0.001 shift max: 0.009 88 r_work: 0.22634 shift mean: 0.001 shift max: 0.009 89 r_work: 0.22627 shift mean: 0.001 shift max: 0.009 90 r_work: 0.22620 shift mean: 0.001 shift max: 0.010 91 r_work: 0.22615 shift mean: 0.001 shift max: 0.009 92 r_work: 0.22611 shift mean: 0.001 shift max: 0.010 93 r_work: 0.22606 shift mean: 0.001 shift max: 0.009 94 r_work: 0.22601 shift mean: 0.001 shift max: 0.009 95 r_work: 0.22596 shift mean: 0.001 shift max: 0.010 96 r_work: 0.22592 shift mean: 0.001 shift max: 0.007 97 r_work: 0.22586 shift mean: 0.001 shift max: 0.011 98 r_work: 0.22582 shift mean: 0.001 shift max: 0.009 99 r_work: 0.22576 shift mean: 0.001 shift max: 0.011 100 r_work: 0.22572 shift mean: 0.001 shift max: 0.011 101 r_work: 0.22566 shift mean: 0.001 shift max: 0.011 102 2: Rw: 0.2257 Rf: 0.2854 Rf-Rw: 0.0598 bond: 0.009 angle: 1.62 clash: 0.0 rota: 0.00 rama: f: 99.22 o: 0.00 Z: -1.68 cb: 0.00 shift start/prev: 0.161 0.034 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.2257 Rf: 0.2854 Rf-Rw: 0.0598 bond: 0.009 angle: 1.62 clash: 0.0 rota: 0.00 rama: f: 99.22 o: 0.00 Z: -1.68 cb: 0.00 shift start/prev: 0.161 0.034 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.26437 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25924 shift mean: 0.005 shift max: 0.141 2 r_work: 0.25924 shift mean: 0.000 shift max: 0.000 3 r_work: 0.25952 shift mean: 0.000 shift max: 0.011 4 r_work: 0.25964 shift mean: 0.000 shift max: 0.007 5 r_work: 0.25954 shift mean: 0.001 shift max: 0.009 6 r_work: 0.25929 shift mean: 0.001 shift max: 0.012 7 r_work: 0.25887 shift mean: 0.001 shift max: 0.016 8 r_work: 0.25838 shift mean: 0.001 shift max: 0.019 9 r_work: 0.25778 shift mean: 0.001 shift max: 0.021 10 r_work: 0.25709 shift mean: 0.001 shift max: 0.024 11 r_work: 0.25618 shift mean: 0.002 shift max: 0.030 12 r_work: 0.25483 shift mean: 0.002 shift max: 0.043 13 r_work: 0.25279 shift mean: 0.004 shift max: 0.059 14 r_work: 0.24923 shift mean: 0.007 shift max: 0.101 15 r_work: 0.24755 shift mean: 0.003 shift max: 0.049 16 r_work: 0.24590 shift mean: 0.004 shift max: 0.042 17 r_work: 0.24363 shift mean: 0.005 shift max: 0.058 18 r_work: 0.24209 shift mean: 0.004 shift max: 0.038 19 r_work: 0.24070 shift mean: 0.004 shift max: 0.038 20 r_work: 0.23895 shift mean: 0.005 shift max: 0.048 21 r_work: 0.23777 shift mean: 0.004 shift max: 0.035 22 r_work: 0.23659 shift mean: 0.005 shift max: 0.036 23 r_work: 0.23567 shift mean: 0.004 shift max: 0.030 24 r_work: 0.23472 shift mean: 0.004 shift max: 0.034 25 r_work: 0.23382 shift mean: 0.004 shift max: 0.035 26 r_work: 0.23304 shift mean: 0.004 shift max: 0.035 27 r_work: 0.23228 shift mean: 0.005 shift max: 0.038 28 r_work: 0.23165 shift mean: 0.004 shift max: 0.034 29 r_work: 0.23096 shift mean: 0.004 shift max: 0.036 30 r_work: 0.23045 shift mean: 0.004 shift max: 0.029 31 r_work: 0.22984 shift mean: 0.004 shift max: 0.032 32 r_work: 0.22933 shift mean: 0.004 shift max: 0.027 33 r_work: 0.22887 shift mean: 0.004 shift max: 0.025 34 r_work: 0.22834 shift mean: 0.004 shift max: 0.028 35 r_work: 0.22790 shift mean: 0.004 shift max: 0.024 36 r_work: 0.22747 shift mean: 0.004 shift max: 0.026 37 r_work: 0.22705 shift mean: 0.004 shift max: 0.025 38 r_work: 0.22666 shift mean: 0.004 shift max: 0.023 39 r_work: 0.22626 shift mean: 0.004 shift max: 0.023 40 r_work: 0.22593 shift mean: 0.003 shift max: 0.021 41 r_work: 0.22562 shift mean: 0.004 shift max: 0.023 42 r_work: 0.22535 shift mean: 0.003 shift max: 0.018 43 r_work: 0.22506 shift mean: 0.004 shift max: 0.023 44 r_work: 0.22485 shift mean: 0.003 shift max: 0.017 45 r_work: 0.22462 shift mean: 0.003 shift max: 0.020 46 r_work: 0.22444 shift mean: 0.003 shift max: 0.019 47 r_work: 0.22423 shift mean: 0.003 shift max: 0.021 48 r_work: 0.22402 shift mean: 0.003 shift max: 0.022 49 r_work: 0.22383 shift mean: 0.003 shift max: 0.022 50 r_work: 0.22364 shift mean: 0.003 shift max: 0.025 51 r_work: 0.22350 shift mean: 0.003 shift max: 0.022 52 r_work: 0.22334 shift mean: 0.003 shift max: 0.023 53 r_work: 0.22317 shift mean: 0.003 shift max: 0.021 54 r_work: 0.22305 shift mean: 0.002 shift max: 0.020 55 r_work: 0.22289 shift mean: 0.003 shift max: 0.020 56 r_work: 0.22277 shift mean: 0.002 shift max: 0.016 57 r_work: 0.22263 shift mean: 0.003 shift max: 0.018 58 r_work: 0.22250 shift mean: 0.002 shift max: 0.016 59 r_work: 0.22234 shift mean: 0.002 shift max: 0.018 60 r_work: 0.22221 shift mean: 0.003 shift max: 0.018 61 r_work: 0.22208 shift mean: 0.002 shift max: 0.017 62 r_work: 0.22190 shift mean: 0.003 shift max: 0.020 63 r_work: 0.22178 shift mean: 0.002 shift max: 0.015 64 r_work: 0.22162 shift mean: 0.002 shift max: 0.016 65 r_work: 0.22147 shift mean: 0.002 shift max: 0.016 66 r_work: 0.22137 shift mean: 0.002 shift max: 0.013 67 r_work: 0.22122 shift mean: 0.002 shift max: 0.016 68 r_work: 0.22111 shift mean: 0.002 shift max: 0.011 69 r_work: 0.22099 shift mean: 0.002 shift max: 0.013 70 r_work: 0.22085 shift mean: 0.002 shift max: 0.013 71 r_work: 0.22074 shift mean: 0.002 shift max: 0.013 72 r_work: 0.22062 shift mean: 0.002 shift max: 0.014 73 r_work: 0.22053 shift mean: 0.002 shift max: 0.011 74 r_work: 0.22040 shift mean: 0.002 shift max: 0.012 75 r_work: 0.22033 shift mean: 0.002 shift max: 0.009 76 r_work: 0.22025 shift mean: 0.002 shift max: 0.010 77 r_work: 0.22019 shift mean: 0.002 shift max: 0.010 78 r_work: 0.22012 shift mean: 0.002 shift max: 0.009 79 r_work: 0.22005 shift mean: 0.002 shift max: 0.011 80 r_work: 0.21998 shift mean: 0.001 shift max: 0.009 81 r_work: 0.21991 shift mean: 0.002 shift max: 0.011 82 r_work: 0.21985 shift mean: 0.002 shift max: 0.010 83 r_work: 0.21979 shift mean: 0.002 shift max: 0.011 84 r_work: 0.21973 shift mean: 0.002 shift max: 0.010 85 r_work: 0.21968 shift mean: 0.002 shift max: 0.010 86 r_work: 0.21962 shift mean: 0.002 shift max: 0.010 87 r_work: 0.21958 shift mean: 0.002 shift max: 0.010 88 r_work: 0.21952 shift mean: 0.002 shift max: 0.011 89 r_work: 0.21950 shift mean: 0.002 shift max: 0.010 90 r_work: 0.21945 shift mean: 0.002 shift max: 0.010 91 r_work: 0.21939 shift mean: 0.002 shift max: 0.011 92 r_work: 0.21935 shift mean: 0.001 shift max: 0.010 93 r_work: 0.21931 shift mean: 0.002 shift max: 0.011 94 r_work: 0.21928 shift mean: 0.001 shift max: 0.010 95 r_work: 0.21923 shift mean: 0.001 shift max: 0.011 96 r_work: 0.21918 shift mean: 0.001 shift max: 0.010 97 r_work: 0.21913 shift mean: 0.001 shift max: 0.012 98 r_work: 0.21909 shift mean: 0.001 shift max: 0.011 99 r_work: 0.21904 shift mean: 0.001 shift max: 0.011 100 r_work: 0.21898 shift mean: 0.001 shift max: 0.011 101 r_work: 0.21894 shift mean: 0.001 shift max: 0.012 102 3: Rw: 0.2189 Rf: 0.2836 Rf-Rw: 0.0646 bond: 0.009 angle: 1.66 clash: 0.1 rota: 0.21 rama: f: 98.90 o: 0.00 Z: -1.87 cb: 0.00 shift start/prev: 0.197 0.044 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.2189 Rf: 0.2836 Rf-Rw: 0.0646 bond: 0.009 angle: 1.66 clash: 0.1 rota: 0.21 rama: f: 98.90 o: 0.00 Z: -1.87 cb: 0.00 shift start/prev: 0.197 0.044 rws(prev): 0.296 rws: 0.198 n_fev: 102 (NEXT) r_work: 0.26437 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25926 shift mean: 0.005 shift max: 0.094 2 r_work: 0.25915 shift mean: 0.000 shift max: 0.006 3 r_work: 0.25858 shift mean: 0.001 shift max: 0.015 4 r_work: 0.25759 shift mean: 0.002 shift max: 0.024 5 r_work: 0.25633 shift mean: 0.002 shift max: 0.030 6 r_work: 0.25481 shift mean: 0.002 shift max: 0.037 7 r_work: 0.25308 shift mean: 0.003 shift max: 0.042 8 r_work: 0.25090 shift mean: 0.004 shift max: 0.051 9 r_work: 0.24821 shift mean: 0.005 shift max: 0.064 10 r_work: 0.24583 shift mean: 0.004 shift max: 0.057 11 r_work: 0.24345 shift mean: 0.005 shift max: 0.054 12 r_work: 0.24045 shift mean: 0.007 shift max: 0.067 13 r_work: 0.23846 shift mean: 0.005 shift max: 0.046 14 r_work: 0.23654 shift mean: 0.006 shift max: 0.049 15 r_work: 0.23460 shift mean: 0.006 shift max: 0.053 16 r_work: 0.23326 shift mean: 0.005 shift max: 0.039 17 r_work: 0.23181 shift mean: 0.006 shift max: 0.047 18 r_work: 0.23080 shift mean: 0.005 shift max: 0.035 19 r_work: 0.22989 shift mean: 0.005 shift max: 0.032 20 r_work: 0.22898 shift mean: 0.005 shift max: 0.035 21 r_work: 0.22819 shift mean: 0.005 shift max: 0.032 22 r_work: 0.22742 shift mean: 0.005 shift max: 0.035 23 r_work: 0.22673 shift mean: 0.005 shift max: 0.034 24 r_work: 0.22604 shift mean: 0.005 shift max: 0.035 25 r_work: 0.22538 shift mean: 0.005 shift max: 0.034 26 r_work: 0.22470 shift mean: 0.005 shift max: 0.034 27 r_work: 0.22409 shift mean: 0.005 shift max: 0.031 28 r_work: 0.22347 shift mean: 0.005 shift max: 0.029 29 r_work: 0.22292 shift mean: 0.005 shift max: 0.028 30 r_work: 0.22233 shift mean: 0.005 shift max: 0.031 31 r_work: 0.22188 shift mean: 0.004 shift max: 0.026 32 r_work: 0.22137 shift mean: 0.005 shift max: 0.028 33 r_work: 0.22095 shift mean: 0.004 shift max: 0.026 34 r_work: 0.22054 shift mean: 0.004 shift max: 0.027 35 r_work: 0.22016 shift mean: 0.004 shift max: 0.026 36 r_work: 0.21983 shift mean: 0.004 shift max: 0.025 37 r_work: 0.21948 shift mean: 0.004 shift max: 0.027 38 r_work: 0.21919 shift mean: 0.004 shift max: 0.024 39 r_work: 0.21888 shift mean: 0.004 shift max: 0.026 40 r_work: 0.21860 shift mean: 0.004 shift max: 0.025 41 r_work: 0.21838 shift mean: 0.004 shift max: 0.024 42 r_work: 0.21811 shift mean: 0.004 shift max: 0.026 43 r_work: 0.21791 shift mean: 0.003 shift max: 0.022 44 r_work: 0.21770 shift mean: 0.004 shift max: 0.024 45 r_work: 0.21750 shift mean: 0.003 shift max: 0.020 46 r_work: 0.21734 shift mean: 0.004 shift max: 0.023 47 r_work: 0.21715 shift mean: 0.003 shift max: 0.022 48 r_work: 0.21698 shift mean: 0.003 shift max: 0.022 49 r_work: 0.21680 shift mean: 0.003 shift max: 0.023 50 r_work: 0.21665 shift mean: 0.003 shift max: 0.019 51 r_work: 0.21647 shift mean: 0.003 shift max: 0.021 52 r_work: 0.21634 shift mean: 0.003 shift max: 0.017 53 r_work: 0.21620 shift mean: 0.003 shift max: 0.017 54 r_work: 0.21604 shift mean: 0.003 shift max: 0.017 55 r_work: 0.21591 shift mean: 0.003 shift max: 0.015 56 r_work: 0.21576 shift mean: 0.003 shift max: 0.018 57 r_work: 0.21564 shift mean: 0.003 shift max: 0.014 58 r_work: 0.21551 shift mean: 0.003 shift max: 0.016 59 r_work: 0.21535 shift mean: 0.002 shift max: 0.014 60 r_work: 0.21523 shift mean: 0.002 shift max: 0.014 61 r_work: 0.21507 shift mean: 0.003 shift max: 0.014 62 r_work: 0.21497 shift mean: 0.002 shift max: 0.012 63 r_work: 0.21484 shift mean: 0.003 shift max: 0.015 64 r_work: 0.21473 shift mean: 0.002 shift max: 0.011 65 r_work: 0.21462 shift mean: 0.002 shift max: 0.013 66 r_work: 0.21452 shift mean: 0.002 shift max: 0.011 67 r_work: 0.21441 shift mean: 0.002 shift max: 0.011 68 r_work: 0.21432 shift mean: 0.002 shift max: 0.012 69 r_work: 0.21421 shift mean: 0.002 shift max: 0.010 70 r_work: 0.21412 shift mean: 0.002 shift max: 0.011 71 r_work: 0.21406 shift mean: 0.002 shift max: 0.010 72 r_work: 0.21398 shift mean: 0.002 shift max: 0.011 73 r_work: 0.21393 shift mean: 0.002 shift max: 0.009 74 r_work: 0.21386 shift mean: 0.002 shift max: 0.011 75 r_work: 0.21382 shift mean: 0.002 shift max: 0.009 76 r_work: 0.21376 shift mean: 0.002 shift max: 0.011 77 r_work: 0.21372 shift mean: 0.002 shift max: 0.009 78 r_work: 0.21367 shift mean: 0.002 shift max: 0.010 79 r_work: 0.21361 shift mean: 0.002 shift max: 0.010 80 r_work: 0.21360 shift mean: 0.002 shift max: 0.010 81 r_work: 0.21354 shift mean: 0.002 shift max: 0.011 82 r_work: 0.21348 shift mean: 0.002 shift max: 0.010 83 r_work: 0.21345 shift mean: 0.002 shift max: 0.010 84 r_work: 0.21341 shift mean: 0.002 shift max: 0.011 85 r_work: 0.21338 shift mean: 0.001 shift max: 0.009 86 r_work: 0.21335 shift mean: 0.002 shift max: 0.012 87 r_work: 0.21333 shift mean: 0.001 shift max: 0.009 88 r_work: 0.21328 shift mean: 0.002 shift max: 0.011 89 r_work: 0.21323 shift mean: 0.002 shift max: 0.011 90 r_work: 0.21316 shift mean: 0.002 shift max: 0.013 91 r_work: 0.21311 shift mean: 0.002 shift max: 0.013 92 r_work: 0.21306 shift mean: 0.001 shift max: 0.013 93 r_work: 0.21300 shift mean: 0.002 shift max: 0.013 94 r_work: 0.21293 shift mean: 0.001 shift max: 0.014 95 r_work: 0.21289 shift mean: 0.001 shift max: 0.013 96 r_work: 0.21284 shift mean: 0.002 shift max: 0.016 97 r_work: 0.21281 shift mean: 0.001 shift max: 0.013 98 r_work: 0.21276 shift mean: 0.002 shift max: 0.017 99 r_work: 0.21271 shift mean: 0.001 shift max: 0.015 100 r_work: 0.21266 shift mean: 0.001 shift max: 0.018 101 4: Rw: 0.2127 Rf: 0.2825 Rf-Rw: 0.0698 bond: 0.009 angle: 1.73 clash: 0.4 rota: 0.64 rama: f: 97.81 o: 0.00 Z: -2.21 cb: 0.17 shift start/prev: 0.229 0.042 rws(prev): 0.198 rws: 0.198 n_fev: 101 4: Rw: 0.2127 Rf: 0.2825 Rf-Rw: 0.0698 bond: 0.009 angle: 1.73 clash: 0.4 rota: 0.64 rama: f: 97.81 o: 0.00 Z: -2.21 cb: 0.17 shift start/prev: 0.229 0.042 rws(prev): 0.198 rws: 0.296 n_fev: 101 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2836 Best restraints scale: 0.296 Best Rwork, Rfree (at refinement start): 0.2280 0.2831 At refinement start Rw: 0.2280 Rf: 0.2831 Rf-Rw: 0.0552 bond: 0.009 angle: 1.66 clash: 0.1 rota: 0.21 rama: f: 98.90 o: 0.00 Z: -1.87 cb: 0.00 shift start/prev: 0.197 0.042 Refinement: r_work: 0.22796 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22727 shift mean: 0.001 shift max: 0.046 2 r_work: 0.22727 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22732 shift mean: 0.000 shift max: 0.007 4 r_work: 0.22734 shift mean: 0.000 shift max: 0.005 5 r_work: 0.22734 shift mean: 0.000 shift max: 0.005 6 r_work: 0.22731 shift mean: 0.000 shift max: 0.005 7 r_work: 0.22725 shift mean: 0.000 shift max: 0.005 8 r_work: 0.22718 shift mean: 0.000 shift max: 0.005 9 r_work: 0.22709 shift mean: 0.000 shift max: 0.005 10 r_work: 0.22699 shift mean: 0.000 shift max: 0.005 11 r_work: 0.22686 shift mean: 0.000 shift max: 0.006 12 r_work: 0.22668 shift mean: 0.001 shift max: 0.008 13 r_work: 0.22638 shift mean: 0.001 shift max: 0.012 14 r_work: 0.22594 shift mean: 0.002 shift max: 0.018 15 r_work: 0.22544 shift mean: 0.002 shift max: 0.020 16 r_work: 0.22506 shift mean: 0.002 shift max: 0.016 17 r_work: 0.22461 shift mean: 0.002 shift max: 0.020 18 r_work: 0.22430 shift mean: 0.002 shift max: 0.014 19 r_work: 0.22398 shift mean: 0.002 shift max: 0.016 20 r_work: 0.22364 shift mean: 0.002 shift max: 0.017 21 r_work: 0.22339 shift mean: 0.002 shift max: 0.014 22 r_work: 0.22308 shift mean: 0.002 shift max: 0.018 23 r_work: 0.22286 shift mean: 0.002 shift max: 0.015 24 r_work: 0.22262 shift mean: 0.002 shift max: 0.019 25 r_work: 0.22242 shift mean: 0.002 shift max: 0.015 26 r_work: 0.22221 shift mean: 0.002 shift max: 0.017 27 r_work: 0.22202 shift mean: 0.002 shift max: 0.017 28 r_work: 0.22184 shift mean: 0.002 shift max: 0.016 29 r_work: 0.22164 shift mean: 0.002 shift max: 0.018 30 r_work: 0.22148 shift mean: 0.002 shift max: 0.015 31 r_work: 0.22133 shift mean: 0.002 shift max: 0.017 32 r_work: 0.22119 shift mean: 0.002 shift max: 0.015 33 r_work: 0.22105 shift mean: 0.002 shift max: 0.014 34 r_work: 0.22092 shift mean: 0.002 shift max: 0.017 35 r_work: 0.22079 shift mean: 0.002 shift max: 0.012 36 r_work: 0.22066 shift mean: 0.002 shift max: 0.017 37 r_work: 0.22054 shift mean: 0.002 shift max: 0.013 38 r_work: 0.22044 shift mean: 0.002 shift max: 0.016 39 r_work: 0.22033 shift mean: 0.002 shift max: 0.016 40 r_work: 0.22026 shift mean: 0.002 shift max: 0.015 41 r_work: 0.22014 shift mean: 0.002 shift max: 0.018 42 r_work: 0.22006 shift mean: 0.002 shift max: 0.013 43 r_work: 0.21998 shift mean: 0.002 shift max: 0.015 44 r_work: 0.21991 shift mean: 0.002 shift max: 0.013 45 r_work: 0.21984 shift mean: 0.002 shift max: 0.013 46 r_work: 0.21976 shift mean: 0.002 shift max: 0.015 47 r_work: 0.21971 shift mean: 0.001 shift max: 0.011 48 r_work: 0.21967 shift mean: 0.002 shift max: 0.015 49 r_work: 0.21961 shift mean: 0.001 shift max: 0.012 50 r_work: 0.21955 shift mean: 0.002 shift max: 0.015 51 r_work: 0.21950 shift mean: 0.002 shift max: 0.014 52 0: Rw: 0.2195 Rf: 0.2831 Rf-Rw: 0.0636 bond: 0.009 angle: 1.70 clash: 0.5 rota: 0.42 rama: f: 98.44 o: 0.00 Z: -2.07 cb: 0.00 shift start/prev: 0.245 0.062 n_fev: 52 r_work: 0.21950 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21954 shift mean: 0.001 shift max: 0.023 2 r_work: 0.21954 shift mean: 0.000 shift max: 0.000 3 r_work: 0.21954 shift mean: 0.000 shift max: 0.003 4 r_work: 0.21954 shift mean: 0.000 shift max: 0.003 5 r_work: 0.21954 shift mean: 0.000 shift max: 0.003 6 r_work: 0.21953 shift mean: 0.000 shift max: 0.002 7 r_work: 0.21953 shift mean: 0.000 shift max: 0.002 8 r_work: 0.21953 shift mean: 0.000 shift max: 0.002 9 r_work: 0.21953 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21953 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21953 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21954 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21954 shift mean: 0.000 shift max: 0.002 14 r_work: 0.21954 shift mean: 0.000 shift max: 0.003 15 r_work: 0.21956 shift mean: 0.001 shift max: 0.004 16 r_work: 0.21956 shift mean: 0.001 shift max: 0.006 17 r_work: 0.21956 shift mean: 0.001 shift max: 0.007 18 r_work: 0.21957 shift mean: 0.001 shift max: 0.005 19 r_work: 0.21958 shift mean: 0.001 shift max: 0.006 20 r_work: 0.21959 shift mean: 0.001 shift max: 0.005 21 r_work: 0.21957 shift mean: 0.001 shift max: 0.006 22 r_work: 0.21954 shift mean: 0.001 shift max: 0.008 23 r_work: 0.21955 shift mean: 0.001 shift max: 0.007 24 r_work: 0.21953 shift mean: 0.001 shift max: 0.011 25 r_work: 0.21952 shift mean: 0.001 shift max: 0.009 26 r_work: 0.21950 shift mean: 0.001 shift max: 0.013 27 r_work: 0.21948 shift mean: 0.001 shift max: 0.010 28 r_work: 0.21945 shift mean: 0.001 shift max: 0.014 29 r_work: 0.21943 shift mean: 0.001 shift max: 0.013 30 r_work: 0.21941 shift mean: 0.001 shift max: 0.014 31 r_work: 0.21939 shift mean: 0.001 shift max: 0.015 32 r_work: 0.21937 shift mean: 0.001 shift max: 0.014 33 r_work: 0.21937 shift mean: 0.001 shift max: 0.016 34 r_work: 0.21937 shift mean: 0.001 shift max: 0.017 35 r_work: 0.21937 shift mean: 0.001 shift max: 0.015 36 r_work: 0.21938 shift mean: 0.002 shift max: 0.022 37 r_work: 0.21937 shift mean: 0.001 shift max: 0.015 38 r_work: 0.21940 shift mean: 0.002 shift max: 0.025 39 r_work: 0.21939 shift mean: 0.001 shift max: 0.021 40 r_work: 0.21943 shift mean: 0.002 shift max: 0.026 41 r_work: 0.21945 shift mean: 0.002 shift max: 0.024 42 r_work: 0.21950 shift mean: 0.001 shift max: 0.022 43 r_work: 0.21954 shift mean: 0.002 shift max: 0.024 44 r_work: 0.21957 shift mean: 0.001 shift max: 0.018 45 r_work: 0.21961 shift mean: 0.001 shift max: 0.019 46 r_work: 0.21964 shift mean: 0.001 shift max: 0.018 47 r_work: 0.21967 shift mean: 0.001 shift max: 0.015 48 r_work: 0.21971 shift mean: 0.001 shift max: 0.019 49 r_work: 0.21974 shift mean: 0.001 shift max: 0.015 50 r_work: 0.21976 shift mean: 0.001 shift max: 0.022 51 r_work: 0.21976 shift mean: 0.001 shift max: 0.019 52 1: Rw: 0.2198 Rf: 0.2839 Rf-Rw: 0.0641 bond: 0.009 angle: 1.69 clash: 0.3 rota: 0.64 rama: f: 98.59 o: 0.00 Z: -2.09 cb: 0.00 shift start/prev: 0.258 0.037 n_fev: 52 r_work: 0.21976 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21970 shift mean: 0.001 shift max: 0.017 2 r_work: 0.21970 shift mean: 0.000 shift max: 0.000 3 r_work: 0.21971 shift mean: 0.000 shift max: 0.003 4 r_work: 0.21972 shift mean: 0.000 shift max: 0.002 5 r_work: 0.21972 shift mean: 0.000 shift max: 0.002 6 r_work: 0.21971 shift mean: 0.000 shift max: 0.002 7 r_work: 0.21971 shift mean: 0.000 shift max: 0.001 8 r_work: 0.21970 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21969 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21969 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21967 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21966 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21964 shift mean: 0.000 shift max: 0.002 14 r_work: 0.21962 shift mean: 0.000 shift max: 0.002 15 r_work: 0.21958 shift mean: 0.000 shift max: 0.004 16 r_work: 0.21953 shift mean: 0.000 shift max: 0.005 17 r_work: 0.21945 shift mean: 0.001 shift max: 0.009 18 r_work: 0.21937 shift mean: 0.001 shift max: 0.009 19 r_work: 0.21929 shift mean: 0.001 shift max: 0.007 20 r_work: 0.21923 shift mean: 0.001 shift max: 0.007 21 r_work: 0.21918 shift mean: 0.000 shift max: 0.006 22 r_work: 0.21914 shift mean: 0.001 shift max: 0.007 23 r_work: 0.21910 shift mean: 0.001 shift max: 0.008 24 r_work: 0.21905 shift mean: 0.001 shift max: 0.009 25 r_work: 0.21898 shift mean: 0.001 shift max: 0.012 26 r_work: 0.21893 shift mean: 0.001 shift max: 0.013 27 r_work: 0.21885 shift mean: 0.001 shift max: 0.017 28 r_work: 0.21878 shift mean: 0.001 shift max: 0.016 29 r_work: 0.21871 shift mean: 0.001 shift max: 0.021 30 r_work: 0.21867 shift mean: 0.001 shift max: 0.018 31 r_work: 0.21859 shift mean: 0.001 shift max: 0.024 32 r_work: 0.21855 shift mean: 0.001 shift max: 0.021 33 r_work: 0.21850 shift mean: 0.001 shift max: 0.027 34 r_work: 0.21846 shift mean: 0.001 shift max: 0.027 35 r_work: 0.21842 shift mean: 0.001 shift max: 0.029 36 r_work: 0.21836 shift mean: 0.001 shift max: 0.030 37 r_work: 0.21832 shift mean: 0.001 shift max: 0.033 38 r_work: 0.21830 shift mean: 0.001 shift max: 0.030 39 r_work: 0.21826 shift mean: 0.001 shift max: 0.036 40 r_work: 0.21824 shift mean: 0.001 shift max: 0.025 41 r_work: 0.21821 shift mean: 0.001 shift max: 0.028 42 r_work: 0.21818 shift mean: 0.001 shift max: 0.024 43 r_work: 0.21816 shift mean: 0.001 shift max: 0.022 44 r_work: 0.21815 shift mean: 0.001 shift max: 0.022 45 r_work: 0.21815 shift mean: 0.001 shift max: 0.017 46 r_work: 0.21813 shift mean: 0.001 shift max: 0.018 47 r_work: 0.21814 shift mean: 0.001 shift max: 0.014 48 r_work: 0.21813 shift mean: 0.001 shift max: 0.014 49 r_work: 0.21812 shift mean: 0.001 shift max: 0.015 50 r_work: 0.21812 shift mean: 0.001 shift max: 0.012 51 r_work: 0.21811 shift mean: 0.001 shift max: 0.018 52 2: Rw: 0.2181 Rf: 0.2840 Rf-Rw: 0.0659 bond: 0.009 angle: 1.70 clash: 0.6 rota: 0.85 rama: f: 98.28 o: 0.00 Z: -2.15 cb: 0.00 shift start/prev: 0.274 0.025 n_fev: 52 r_work: 0.21811 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21810 shift mean: 0.001 shift max: 0.031 2 r_work: 0.21811 shift mean: 0.000 shift max: 0.007 3 r_work: 0.21811 shift mean: 0.000 shift max: 0.004 4 r_work: 0.21811 shift mean: 0.000 shift max: 0.004 5 r_work: 0.21811 shift mean: 0.000 shift max: 0.003 6 r_work: 0.21811 shift mean: 0.000 shift max: 0.002 7 r_work: 0.21811 shift mean: 0.000 shift max: 0.002 8 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21810 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21811 shift mean: 0.000 shift max: 0.001 16 r_work: 0.21811 shift mean: 0.000 shift max: 0.002 17 r_work: 0.21811 shift mean: 0.000 shift max: 0.003 18 r_work: 0.21812 shift mean: 0.000 shift max: 0.004 19 r_work: 0.21813 shift mean: 0.001 shift max: 0.006 20 r_work: 0.21813 shift mean: 0.000 shift max: 0.004 21 r_work: 0.21814 shift mean: 0.000 shift max: 0.004 22 r_work: 0.21816 shift mean: 0.000 shift max: 0.004 23 r_work: 0.21816 shift mean: 0.000 shift max: 0.004 24 r_work: 0.21815 shift mean: 0.000 shift max: 0.005 25 r_work: 0.21815 shift mean: 0.001 shift max: 0.006 26 r_work: 0.21815 shift mean: 0.001 shift max: 0.007 27 r_work: 0.21815 shift mean: 0.001 shift max: 0.009 28 r_work: 0.21815 shift mean: 0.001 shift max: 0.008 29 r_work: 0.21816 shift mean: 0.001 shift max: 0.012 30 r_work: 0.21816 shift mean: 0.001 shift max: 0.009 31 r_work: 0.21816 shift mean: 0.001 shift max: 0.013 32 r_work: 0.21817 shift mean: 0.001 shift max: 0.010 33 r_work: 0.21818 shift mean: 0.001 shift max: 0.012 34 r_work: 0.21817 shift mean: 0.001 shift max: 0.013 35 r_work: 0.21817 shift mean: 0.001 shift max: 0.012 36 r_work: 0.21818 shift mean: 0.001 shift max: 0.014 37 r_work: 0.21818 shift mean: 0.001 shift max: 0.014 38 r_work: 0.21818 shift mean: 0.001 shift max: 0.014 39 r_work: 0.21821 shift mean: 0.001 shift max: 0.019 40 r_work: 0.21822 shift mean: 0.001 shift max: 0.013 41 r_work: 0.21823 shift mean: 0.001 shift max: 0.019 42 r_work: 0.21823 shift mean: 0.001 shift max: 0.014 43 r_work: 0.21825 shift mean: 0.001 shift max: 0.018 44 r_work: 0.21827 shift mean: 0.001 shift max: 0.016 45 r_work: 0.21829 shift mean: 0.001 shift max: 0.016 46 r_work: 0.21830 shift mean: 0.001 shift max: 0.016 47 r_work: 0.21832 shift mean: 0.001 shift max: 0.013 48 r_work: 0.21834 shift mean: 0.001 shift max: 0.014 49 r_work: 0.21835 shift mean: 0.001 shift max: 0.013 50 r_work: 0.21835 shift mean: 0.001 shift max: 0.012 51 r_work: 0.21836 shift mean: 0.001 shift max: 0.017 52 3: Rw: 0.2184 Rf: 0.2839 Rf-Rw: 0.0656 bond: 0.009 angle: 1.69 clash: 0.4 rota: 0.85 rama: f: 98.28 o: 0.00 Z: -2.15 cb: 0.00 shift start/prev: 0.280 0.020 n_fev: 52 r_work: 0.21836 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21834 shift mean: 0.000 shift max: 0.015 2 r_work: 0.21834 shift mean: 0.000 shift max: 0.002 3 r_work: 0.21835 shift mean: 0.000 shift max: 0.002 4 r_work: 0.21835 shift mean: 0.000 shift max: 0.002 5 r_work: 0.21835 shift mean: 0.000 shift max: 0.001 6 r_work: 0.21835 shift mean: 0.000 shift max: 0.001 7 r_work: 0.21835 shift mean: 0.000 shift max: 0.001 8 r_work: 0.21835 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21834 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21834 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21834 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21833 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21833 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21832 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21832 shift mean: 0.000 shift max: 0.002 16 r_work: 0.21830 shift mean: 0.000 shift max: 0.003 17 r_work: 0.21827 shift mean: 0.000 shift max: 0.005 18 r_work: 0.21822 shift mean: 0.001 shift max: 0.008 19 r_work: 0.21819 shift mean: 0.000 shift max: 0.006 20 r_work: 0.21816 shift mean: 0.000 shift max: 0.006 21 r_work: 0.21814 shift mean: 0.000 shift max: 0.005 22 r_work: 0.21811 shift mean: 0.000 shift max: 0.005 23 r_work: 0.21809 shift mean: 0.000 shift max: 0.005 24 r_work: 0.21807 shift mean: 0.000 shift max: 0.005 25 r_work: 0.21804 shift mean: 0.000 shift max: 0.007 26 r_work: 0.21802 shift mean: 0.000 shift max: 0.008 27 r_work: 0.21799 shift mean: 0.000 shift max: 0.008 28 r_work: 0.21795 shift mean: 0.001 shift max: 0.011 29 r_work: 0.21792 shift mean: 0.001 shift max: 0.011 30 r_work: 0.21789 shift mean: 0.001 shift max: 0.013 31 r_work: 0.21785 shift mean: 0.001 shift max: 0.013 32 r_work: 0.21782 shift mean: 0.001 shift max: 0.015 33 r_work: 0.21779 shift mean: 0.001 shift max: 0.014 34 r_work: 0.21775 shift mean: 0.001 shift max: 0.016 35 r_work: 0.21772 shift mean: 0.001 shift max: 0.015 36 r_work: 0.21769 shift mean: 0.001 shift max: 0.016 37 r_work: 0.21766 shift mean: 0.001 shift max: 0.015 38 r_work: 0.21764 shift mean: 0.001 shift max: 0.015 39 r_work: 0.21762 shift mean: 0.001 shift max: 0.014 40 r_work: 0.21760 shift mean: 0.001 shift max: 0.013 41 r_work: 0.21759 shift mean: 0.001 shift max: 0.011 42 r_work: 0.21758 shift mean: 0.001 shift max: 0.010 43 r_work: 0.21757 shift mean: 0.000 shift max: 0.008 44 r_work: 0.21755 shift mean: 0.000 shift max: 0.009 45 r_work: 0.21755 shift mean: 0.000 shift max: 0.007 46 r_work: 0.21754 shift mean: 0.000 shift max: 0.009 47 r_work: 0.21754 shift mean: 0.000 shift max: 0.007 48 r_work: 0.21754 shift mean: 0.000 shift max: 0.009 49 r_work: 0.21754 shift mean: 0.000 shift max: 0.008 50 r_work: 0.21756 shift mean: 0.001 shift max: 0.012 51 r_work: 0.21756 shift mean: 0.001 shift max: 0.010 52 4: Rw: 0.2176 Rf: 0.2838 Rf-Rw: 0.0663 bond: 0.009 angle: 1.70 clash: 0.5 rota: 0.85 rama: f: 97.97 o: 0.00 Z: -2.20 cb: 0.00 shift start/prev: 0.289 0.016 n_fev: 52 At refinement end: Rw: 0.2176 Rf: 0.2838 Rf-Rw: 0.0663 bond: 0.009 angle: 1.70 clash: 0.5 rota: 0.85 rama: f: 97.97 o: 0.00 Z: -2.20 cb: 0.00 shift start/prev: 0.289 0.016 Best Rwork, Rfree (after refinement): 0.2176 0.2838 See 4yei_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1972.40 seconds wall clock time: 24 minutes 16.70 seconds (1456.70 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)