Starting qr.refine on Thu Jun 20 17:18:41 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//4O8H.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/4O8H.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.03 max_angle_rmsd=3.0 gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//4O8H.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//4O8H.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/4O8H.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/4O8H.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_angle_rmsd = 3.0 } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.1310 0.1315 0.1270 n_refl.: 123342 re-set all scales: r(all,work,free)=0.1310 0.1315 0.1270 n_refl.: 123342 remove outliers: r(all,work,free)=0.1301 0.1307 0.1270 n_refl.: 123340 bulk-solvent and scaling: r(all,work,free)=0.1047 0.1041 0.1167 n_refl.: 123340 remove outliers: r(all,work,free)=0.1047 0.1041 0.1167 n_refl.: 123340 Resolution Compl Nwork Nfree R_work kiso kani kmask 29.596-10.246 100.00 93 6 0.1940 501.763 472.028 1.163 0.899 0.400 10.177-7.930 100.00 91 9 0.1746 479.446 466.441 1.161 0.900 0.400 7.929-6.185 100.00 198 10 0.1815 368.221 364.283 1.189 0.900 0.410 6.173-4.813 100.00 395 17 0.1446 435.838 425.627 1.166 0.900 0.440 4.812-3.754 100.00 805 46 0.1124 582.622 577.475 1.202 0.900 0.440 3.748-2.922 100.00 1685 76 0.1231 509.393 502.445 1.202 0.900 0.260 2.922-2.277 100.00 3410 183 0.1302 334.469 328.589 1.159 0.900 0.000 2.276-1.774 99.99 7110 384 0.1091 251.691 247.484 1.208 0.900 0.000 1.774-1.382 100.00 14808 836 0.0981 141.287 138.870 1.189 0.900 0.000 1.382-1.077 99.96 31030 1619 0.0794 95.308 93.755 1.184 0.899 0.000 1.077-0.850 95.46 57526 3003 0.1064 46.673 45.766 1.191 0.898 0.000 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.0669 b_overall=-0.0081 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1041 r_free=0.1167 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.03 max_angle_rmsd = 3 stop_one_found_first_good_weight = True max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A ASP 9": "OD1" <-> "OD2" Residue "A PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 137": "OD1" <-> "OD2" Residue "A PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 3428 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 2473 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 2473 Classifications: {'peptide': 164} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 7, 'TRANS': 156} Chain: "A" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 955 Unusual residues: {'1PE': 1, 'PEG': 1} Classifications: {'undetermined': 2, 'water': 300} Link IDs: {None: 301} Time building chain proxies: 0.50, per 1000 atoms: 0.15 Number of scatterers: 3428 At special positions: 0 Unit cell: (57.02, 57.02, 87.159, 90, 90, 90) Space group: P 41 21 2 (No. 92) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 7 16.00 O 541 8.00 N 216 7.00 C 799 6.00 H 1865 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: 1.30 Adding C-beta torsion restraints... Number of C-beta restraints generated: 284 Time building geometry restraints manager: 1.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 1861 1.04 - 1.24: 133 1.24 - 1.44: 430 1.44 - 1.64: 719 1.64 - 1.83: 10 Bond restraints: 3153 Sorted by residual: bond pdb=" NH2 ARG A 55 " pdb="HH21 ARG A 55 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N VAL A 138 " pdb=" H VAL A 138 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" NE2 HIS A 126 " pdb=" HE2 HIS A 126 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N TYR A 48 " pdb=" H TYR A 48 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 bond pdb=" NH1 ARG A 55 " pdb="HH11 ARG A 55 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 ... (remaining 3148 not shown) Histogram of bond angle deviations from ideal: 93.38 - 101.57: 3 101.57 - 109.76: 2091 109.76 - 117.95: 1680 117.95 - 126.14: 1111 126.14 - 134.34: 26 Bond angle restraints: 4911 Sorted by residual: angle pdb=" CA ASP A 11 " pdb=" CB ASP A 11 " pdb=" CG ASP A 11 " ideal model delta sigma weight residual 112.60 117.76 -5.16 1.00e+00 1.00e+00 2.66e+01 angle pdb=" C ASP A 11 " pdb=" CA ASP A 11 " pdb=" CB ASP A 11 " ideal model delta sigma weight residual 110.10 102.28 7.82 1.90e+00 2.77e-01 1.69e+01 angle pdb=" CG MET A 136 " pdb=" SD MET A 136 " pdb=" CE MET A 136 " ideal model delta sigma weight residual 100.90 93.38 7.52 2.20e+00 2.07e-01 1.17e+01 angle pdb=" CB GLU A 23 " pdb=" CG GLU A 23 " pdb=" CD GLU A 23 " ideal model delta sigma weight residual 112.60 117.98 -5.38 1.70e+00 3.46e-01 1.00e+01 angle pdb=" N ARG A 151 " pdb=" CA ARG A 151 " pdb=" CB ARG A 151 " ideal model delta sigma weight residual 110.50 105.68 4.82 1.70e+00 3.46e-01 8.02e+00 ... (remaining 4906 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.66: 1150 25.66 - 51.33: 32 51.33 - 76.99: 15 76.99 - 102.65: 0 102.65 - 128.32: 1 Dihedral angle restraints: 1198 sinusoidal: 659 harmonic: 539 Sorted by residual: dihedral pdb=" CA THR A 52 " pdb=" C THR A 52 " pdb=" N PHE A 53 " pdb=" CA PHE A 53 " ideal model delta harmonic sigma weight residual 180.00 158.71 21.29 0 5.00e+00 4.00e-02 1.81e+01 dihedral pdb=" OH4 1PE A 202 " pdb=" C14 1PE A 202 " pdb=" C24 1PE A 202 " pdb=" OH5 1PE A 202 " ideal model delta sinusoidal sigma weight residual -65.42 62.90 -128.32 1 3.00e+01 1.11e-03 1.73e+01 dihedral pdb=" C ASP A 11 " pdb=" N ASP A 11 " pdb=" CA ASP A 11 " pdb=" CB ASP A 11 " ideal model delta harmonic sigma weight residual -122.60 -113.35 -9.25 0 2.50e+00 1.60e-01 1.37e+01 ... (remaining 1195 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.058: 83 0.058 - 0.115: 58 0.115 - 0.172: 32 0.172 - 0.229: 9 0.229 - 0.286: 4 Chirality restraints: 186 Sorted by residual: chirality pdb=" CA GLU A 134 " pdb=" N GLU A 134 " pdb=" C GLU A 134 " pdb=" CB GLU A 134 " both_signs ideal model delta sigma weight residual False 2.51 2.80 -0.29 2.00e-01 2.50e+01 2.05e+00 chirality pdb=" CA ILE A 117 " pdb=" N ILE A 117 " pdb=" C ILE A 117 " pdb=" CB ILE A 117 " both_signs ideal model delta sigma weight residual False 2.43 2.68 -0.25 2.00e-01 2.50e+01 1.56e+00 chirality pdb=" CA ASP A 11 " pdb=" N ASP A 11 " pdb=" C ASP A 11 " pdb=" CB ASP A 11 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.51e+00 ... (remaining 183 not shown) Planarity restraints: 379 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE A 112 " 0.052 2.00e-02 2.50e+03 2.29e-02 1.58e+01 pdb=" CG PHE A 112 " 0.010 2.00e-02 2.50e+03 pdb=" CD1 PHE A 112 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE A 112 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 PHE A 112 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE A 112 " -0.003 2.00e-02 2.50e+03 pdb=" CZ PHE A 112 " 0.011 2.00e-02 2.50e+03 pdb=" HD1 PHE A 112 " -0.038 2.00e-02 2.50e+03 pdb=" HD2 PHE A 112 " -0.029 2.00e-02 2.50e+03 pdb=" HE1 PHE A 112 " 0.001 2.00e-02 2.50e+03 pdb=" HE2 PHE A 112 " -0.008 2.00e-02 2.50e+03 pdb=" HZ PHE A 112 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 113 " -0.044 2.00e-02 2.50e+03 2.26e-02 1.53e+01 pdb=" CG PHE A 113 " 0.014 2.00e-02 2.50e+03 pdb=" CD1 PHE A 113 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 PHE A 113 " 0.020 2.00e-02 2.50e+03 pdb=" CE1 PHE A 113 " 0.008 2.00e-02 2.50e+03 pdb=" CE2 PHE A 113 " -0.009 2.00e-02 2.50e+03 pdb=" CZ PHE A 113 " -0.006 2.00e-02 2.50e+03 pdb=" HD1 PHE A 113 " -0.007 2.00e-02 2.50e+03 pdb=" HD2 PHE A 113 " 0.043 2.00e-02 2.50e+03 pdb=" HE1 PHE A 113 " 0.021 2.00e-02 2.50e+03 pdb=" HE2 PHE A 113 " -0.030 2.00e-02 2.50e+03 pdb=" HZ PHE A 113 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 121 " 0.000 2.00e-02 2.50e+03 1.93e-02 1.50e+01 pdb=" CG TRP A 121 " 0.015 2.00e-02 2.50e+03 pdb=" CD1 TRP A 121 " -0.015 2.00e-02 2.50e+03 pdb=" CD2 TRP A 121 " 0.041 2.00e-02 2.50e+03 pdb=" NE1 TRP A 121 " 0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP A 121 " 0.024 2.00e-02 2.50e+03 pdb=" CE3 TRP A 121 " 0.009 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 121 " 0.010 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 121 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRP A 121 " -0.009 2.00e-02 2.50e+03 pdb=" HD1 TRP A 121 " -0.044 2.00e-02 2.50e+03 pdb=" HE1 TRP A 121 " 0.004 2.00e-02 2.50e+03 pdb=" HE3 TRP A 121 " -0.001 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 121 " 0.012 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 121 " -0.018 2.00e-02 2.50e+03 pdb=" HH2 TRP A 121 " -0.024 2.00e-02 2.50e+03 ... (remaining 376 not shown) Histogram of nonbonded interaction distances: 1.58 - 2.18: 613 2.18 - 2.79: 7476 2.79 - 3.39: 12276 3.39 - 4.00: 18392 4.00 - 4.60: 26817 Nonbonded interactions: 65574 Sorted by model distance: nonbonded pdb=" HZ1 LYS A 148 " pdb=" O HOH A 599 " model vdw sym.op. 1.578 1.800 x+1/2,-y+3/2,-z-1/4 nonbonded pdb=" O HOH A 599 " pdb=" HZ1 LYS A 148 " model vdw sym.op. 1.578 1.800 x-1/2,-y+3/2,-z-1/4 nonbonded pdb="HH22 ARG A 151 " pdb=" O HOH A 493 " model vdw 1.634 1.800 nonbonded pdb=" HZ1 LYS A 49 " pdb=" O HOH A 599 " model vdw 1.659 1.800 nonbonded pdb=" O PRO A 16 " pdb=" H1 HOH A 474 " model vdw 1.705 1.800 ... (remaining 65569 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 7 15.96 2 O 541 7.97 2 N 216 6.97 2 C 799 5.97 2 H 1865 1.00 3 sf(0) = scattering factor at diffraction angle 0. Setting QM defaults Setting QM method to HF Setting QM basis to 6-31g Optimize H with d.o.f. start: r_work=0.1041 r_free=0.1167 final: r_work=0.1068 r_free=0.1194 Start: Rw: 0.1068 Rf: 0.1194 Rf-Rw: 0.0125 bond: 0.009 angle: 1.48 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.085 0.103 Optimal weight search: Data weight (initial): 1509.791023879317 r_work: 0.10684 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12212 shift mean: 0.013 shift max: 0.172 2 r_work: 0.12699 shift mean: 0.002 shift max: 0.028 3 r_work: 0.12077 shift mean: 0.002 shift max: 0.038 4 r_work: 0.11509 shift mean: 0.002 shift max: 0.049 5 r_work: 0.11191 shift mean: 0.001 shift max: 0.027 6 r_work: 0.11001 shift mean: 0.001 shift max: 0.019 7 r_work: 0.10880 shift mean: 0.001 shift max: 0.014 8 r_work: 0.10802 shift mean: 0.001 shift max: 0.011 9 r_work: 0.10751 shift mean: 0.000 shift max: 0.008 10 r_work: 0.10716 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10693 shift mean: 0.000 shift max: 0.005 12 r_work: 0.10678 shift mean: 0.000 shift max: 0.004 13 r_work: 0.10666 shift mean: 0.000 shift max: 0.004 14 r_work: 0.10659 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10653 shift mean: 0.000 shift max: 0.003 16 r_work: 0.10649 shift mean: 0.000 shift max: 0.003 17 r_work: 0.10647 shift mean: 0.000 shift max: 0.003 18 r_work: 0.10644 shift mean: 0.000 shift max: 0.003 19 r_work: 0.10643 shift mean: 0.000 shift max: 0.003 20 r_work: 0.10642 shift mean: 0.000 shift max: 0.003 21 r_work: 0.10642 shift mean: 0.001 shift max: 0.004 22 r_work: 0.10644 shift mean: 0.001 shift max: 0.005 23 r_work: 0.10645 shift mean: 0.001 shift max: 0.006 24 r_work: 0.10648 shift mean: 0.001 shift max: 0.008 25 r_work: 0.10650 shift mean: 0.001 shift max: 0.008 26 r_work: 0.10651 shift mean: 0.001 shift max: 0.008 27 r_work: 0.10651 shift mean: 0.001 shift max: 0.009 28 r_work: 0.10650 shift mean: 0.001 shift max: 0.008 29 r_work: 0.10652 shift mean: 0.002 shift max: 0.011 30 r_work: 0.10652 shift mean: 0.001 shift max: 0.006 31 r_work: 0.10652 shift mean: 0.001 shift max: 0.008 32 r_work: 0.10651 shift mean: 0.001 shift max: 0.008 33 r_work: 0.10652 shift mean: 0.001 shift max: 0.007 34 r_work: 0.10654 shift mean: 0.001 shift max: 0.010 35 r_work: 0.10655 shift mean: 0.001 shift max: 0.008 36 r_work: 0.10658 shift mean: 0.001 shift max: 0.009 37 r_work: 0.10660 shift mean: 0.001 shift max: 0.012 38 r_work: 0.10662 shift mean: 0.001 shift max: 0.007 39 r_work: 0.10666 shift mean: 0.001 shift max: 0.012 40 r_work: 0.10666 shift mean: 0.001 shift max: 0.011 41 r_work: 0.10668 shift mean: 0.001 shift max: 0.011 42 r_work: 0.10670 shift mean: 0.002 shift max: 0.014 43 r_work: 0.10670 shift mean: 0.001 shift max: 0.010 44 r_work: 0.10671 shift mean: 0.001 shift max: 0.011 45 r_work: 0.10671 shift mean: 0.001 shift max: 0.013 46 r_work: 0.10672 shift mean: 0.001 shift max: 0.011 47 r_work: 0.10676 shift mean: 0.002 shift max: 0.017 48 r_work: 0.10676 shift mean: 0.001 shift max: 0.007 49 r_work: 0.10678 shift mean: 0.001 shift max: 0.010 50 r_work: 0.10678 shift mean: 0.001 shift max: 0.013 51 r_work: 0.10679 shift mean: 0.001 shift max: 0.009 52 r_work: 0.10680 shift mean: 0.001 shift max: 0.011 53 r_work: 0.10681 shift mean: 0.001 shift max: 0.013 54 r_work: 0.10682 shift mean: 0.001 shift max: 0.011 55 r_work: 0.10685 shift mean: 0.002 shift max: 0.016 56 r_work: 0.10687 shift mean: 0.001 shift max: 0.011 57 r_work: 0.10689 shift mean: 0.002 shift max: 0.015 58 r_work: 0.10691 shift mean: 0.001 shift max: 0.014 59 r_work: 0.10693 shift mean: 0.001 shift max: 0.014 60 r_work: 0.10695 shift mean: 0.001 shift max: 0.014 61 r_work: 0.10697 shift mean: 0.001 shift max: 0.012 62 r_work: 0.10699 shift mean: 0.001 shift max: 0.012 63 r_work: 0.10701 shift mean: 0.001 shift max: 0.013 64 r_work: 0.10703 shift mean: 0.001 shift max: 0.012 65 r_work: 0.10704 shift mean: 0.001 shift max: 0.009 66 r_work: 0.10706 shift mean: 0.001 shift max: 0.014 67 r_work: 0.10707 shift mean: 0.001 shift max: 0.008 68 r_work: 0.10708 shift mean: 0.001 shift max: 0.010 69 r_work: 0.10708 shift mean: 0.001 shift max: 0.009 70 r_work: 0.10709 shift mean: 0.001 shift max: 0.010 71 r_work: 0.10709 shift mean: 0.001 shift max: 0.008 72 r_work: 0.10709 shift mean: 0.001 shift max: 0.009 73 r_work: 0.10709 shift mean: 0.001 shift max: 0.009 74 r_work: 0.10708 shift mean: 0.001 shift max: 0.007 75 r_work: 0.10708 shift mean: 0.001 shift max: 0.009 76 r_work: 0.10708 shift mean: 0.001 shift max: 0.008 77 r_work: 0.10708 shift mean: 0.001 shift max: 0.007 78 r_work: 0.10707 shift mean: 0.001 shift max: 0.008 79 r_work: 0.10707 shift mean: 0.001 shift max: 0.007 80 r_work: 0.10706 shift mean: 0.001 shift max: 0.008 81 r_work: 0.10706 shift mean: 0.001 shift max: 0.006 82 r_work: 0.10706 shift mean: 0.001 shift max: 0.007 83 r_work: 0.10706 shift mean: 0.001 shift max: 0.006 84 r_work: 0.10706 shift mean: 0.001 shift max: 0.008 85 r_work: 0.10705 shift mean: 0.001 shift max: 0.005 86 r_work: 0.10705 shift mean: 0.001 shift max: 0.008 87 r_work: 0.10704 shift mean: 0.001 shift max: 0.006 88 r_work: 0.10703 shift mean: 0.001 shift max: 0.009 89 r_work: 0.10703 shift mean: 0.001 shift max: 0.006 90 r_work: 0.10703 shift mean: 0.001 shift max: 0.009 91 r_work: 0.10703 shift mean: 0.001 shift max: 0.007 92 r_work: 0.10702 shift mean: 0.001 shift max: 0.007 93 r_work: 0.10702 shift mean: 0.001 shift max: 0.008 94 r_work: 0.10702 shift mean: 0.001 shift max: 0.007 95 r_work: 0.10702 shift mean: 0.001 shift max: 0.008 96 r_work: 0.10702 shift mean: 0.001 shift max: 0.008 97 r_work: 0.10702 shift mean: 0.001 shift max: 0.008 98 r_work: 0.10702 shift mean: 0.001 shift max: 0.008 99 r_work: 0.10702 shift mean: 0.001 shift max: 0.007 100 r_work: 0.10703 shift mean: 0.001 shift max: 0.010 101 r_work: 0.10704 shift mean: 0.001 shift max: 0.007 102 0: Rw: 0.1070 Rf: 0.1208 Rf-Rw: 0.0138 bond: 0.012 angle: 1.72 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.106 0.059 rws(prev): 1.000 rws: 1.000 n_fev: 102 Optimal weight found. Stopping weight search. Best Rfree from above: 0.1208 Best restraints scale: 1.0 Best Rwork, Rfree (at refinement start): 0.1070 0.1207 At refinement start Rw: 0.1070 Rf: 0.1207 Rf-Rw: 0.0137 bond: 0.012 angle: 1.72 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.106 0.000 Refinement: r_work: 0.10700 shift mean: 0.000 shift max: 0.000 1 r_work: 0.11869 shift mean: 0.004 shift max: 0.200 2 r_work: 0.11869 shift mean: 0.000 shift max: 0.000 3 r_work: 0.11489 shift mean: 0.001 shift max: 0.039 4 r_work: 0.11143 shift mean: 0.001 shift max: 0.044 5 r_work: 0.10962 shift mean: 0.000 shift max: 0.027 6 r_work: 0.10861 shift mean: 0.000 shift max: 0.019 7 r_work: 0.10799 shift mean: 0.000 shift max: 0.014 8 r_work: 0.10760 shift mean: 0.000 shift max: 0.011 9 r_work: 0.10737 shift mean: 0.000 shift max: 0.008 10 r_work: 0.10722 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10712 shift mean: 0.000 shift max: 0.005 12 r_work: 0.10706 shift mean: 0.000 shift max: 0.005 13 r_work: 0.10703 shift mean: 0.000 shift max: 0.003 14 r_work: 0.10701 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10699 shift mean: 0.000 shift max: 0.003 16 r_work: 0.10698 shift mean: 0.000 shift max: 0.002 17 r_work: 0.10698 shift mean: 0.000 shift max: 0.002 18 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 19 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 20 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 21 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 22 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 23 r_work: 0.10698 shift mean: 0.000 shift max: 0.001 24 r_work: 0.10697 shift mean: 0.000 shift max: 0.001 25 r_work: 0.10698 shift mean: 0.000 shift max: 0.001 26 r_work: 0.10698 shift mean: 0.000 shift max: 0.002 27 r_work: 0.10699 shift mean: 0.000 shift max: 0.003 28 r_work: 0.10699 shift mean: 0.000 shift max: 0.005 29 r_work: 0.10700 shift mean: 0.000 shift max: 0.006 30 r_work: 0.10700 shift mean: 0.000 shift max: 0.005 31 r_work: 0.10700 shift mean: 0.000 shift max: 0.006 32 r_work: 0.10699 shift mean: 0.000 shift max: 0.006 33 r_work: 0.10700 shift mean: 0.000 shift max: 0.006 34 r_work: 0.10700 shift mean: 0.000 shift max: 0.006 35 r_work: 0.10700 shift mean: 0.000 shift max: 0.006 36 r_work: 0.10701 shift mean: 0.000 shift max: 0.007 37 r_work: 0.10702 shift mean: 0.001 shift max: 0.009 38 r_work: 0.10702 shift mean: 0.000 shift max: 0.005 39 r_work: 0.10704 shift mean: 0.001 shift max: 0.009 40 r_work: 0.10705 shift mean: 0.001 shift max: 0.008 41 r_work: 0.10707 shift mean: 0.001 shift max: 0.009 42 r_work: 0.10709 shift mean: 0.001 shift max: 0.011 43 r_work: 0.10711 shift mean: 0.001 shift max: 0.011 44 r_work: 0.10713 shift mean: 0.001 shift max: 0.008 45 r_work: 0.10716 shift mean: 0.001 shift max: 0.013 46 r_work: 0.10717 shift mean: 0.001 shift max: 0.009 47 r_work: 0.10719 shift mean: 0.001 shift max: 0.011 48 r_work: 0.10721 shift mean: 0.001 shift max: 0.010 49 r_work: 0.10722 shift mean: 0.001 shift max: 0.012 50 r_work: 0.10723 shift mean: 0.001 shift max: 0.007 51 r_work: 0.10724 shift mean: 0.001 shift max: 0.009 52 0: Rw: 0.1072 Rf: 0.1206 Rf-Rw: 0.0133 bond: 0.012 angle: 1.73 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.111 0.015 n_fev: 52 r_work: 0.10724 shift mean: 0.000 shift max: 0.000 1 r_work: 0.11436 shift mean: 0.003 shift max: 0.200 2 r_work: 0.11436 shift mean: 0.000 shift max: 0.000 3 r_work: 0.11203 shift mean: 0.001 shift max: 0.039 4 r_work: 0.10976 shift mean: 0.001 shift max: 0.045 5 r_work: 0.10869 shift mean: 0.000 shift max: 0.027 6 r_work: 0.10811 shift mean: 0.000 shift max: 0.019 7 r_work: 0.10776 shift mean: 0.000 shift max: 0.014 8 r_work: 0.10755 shift mean: 0.000 shift max: 0.011 9 r_work: 0.10742 shift mean: 0.000 shift max: 0.009 10 r_work: 0.10734 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10729 shift mean: 0.000 shift max: 0.005 12 r_work: 0.10726 shift mean: 0.000 shift max: 0.004 13 r_work: 0.10723 shift mean: 0.000 shift max: 0.004 14 r_work: 0.10722 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10721 shift mean: 0.000 shift max: 0.002 16 r_work: 0.10721 shift mean: 0.000 shift max: 0.002 17 r_work: 0.10721 shift mean: 0.000 shift max: 0.002 18 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 19 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 20 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 21 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 22 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 23 r_work: 0.10720 shift mean: 0.000 shift max: 0.000 24 r_work: 0.10720 shift mean: 0.000 shift max: 0.002 25 r_work: 0.10720 shift mean: 0.000 shift max: 0.001 26 r_work: 0.10720 shift mean: 0.000 shift max: 0.000 27 r_work: 0.10720 shift mean: 0.000 shift max: 0.004 28 r_work: 0.10720 shift mean: 0.000 shift max: 0.004 29 r_work: 0.10719 shift mean: 0.001 shift max: 0.009 30 r_work: 0.10719 shift mean: 0.000 shift max: 0.007 31 r_work: 0.10718 shift mean: 0.000 shift max: 0.008 32 r_work: 0.10717 shift mean: 0.000 shift max: 0.007 33 r_work: 0.10716 shift mean: 0.000 shift max: 0.008 34 r_work: 0.10715 shift mean: 0.000 shift max: 0.006 35 r_work: 0.10714 shift mean: 0.000 shift max: 0.007 36 r_work: 0.10714 shift mean: 0.000 shift max: 0.006 37 r_work: 0.10714 shift mean: 0.000 shift max: 0.007 38 r_work: 0.10713 shift mean: 0.000 shift max: 0.005 39 r_work: 0.10713 shift mean: 0.000 shift max: 0.005 40 r_work: 0.10713 shift mean: 0.000 shift max: 0.005 41 r_work: 0.10713 shift mean: 0.000 shift max: 0.005 42 r_work: 0.10713 shift mean: 0.000 shift max: 0.007 43 r_work: 0.10713 shift mean: 0.000 shift max: 0.006 44 r_work: 0.10713 shift mean: 0.000 shift max: 0.006 45 r_work: 0.10713 shift mean: 0.001 shift max: 0.009 46 r_work: 0.10713 shift mean: 0.000 shift max: 0.006 47 r_work: 0.10713 shift mean: 0.000 shift max: 0.007 48 r_work: 0.10714 shift mean: 0.001 shift max: 0.007 49 r_work: 0.10714 shift mean: 0.000 shift max: 0.006 50 r_work: 0.10714 shift mean: 0.001 shift max: 0.007 51 r_work: 0.10715 shift mean: 0.001 shift max: 0.007 52 r_work: 0.10715 shift mean: 0.001 shift max: 0.008 53 r_work: 0.10717 shift mean: 0.001 shift max: 0.009 54 1: Rw: 0.1072 Rf: 0.1206 Rf-Rw: 0.0134 bond: 0.012 angle: 1.73 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.114 0.010 n_fev: 54 r_work: 0.10717 shift mean: 0.000 shift max: 0.000 1 r_work: 0.11989 shift mean: 0.006 shift max: 0.200 2 r_work: 0.11989 shift mean: 0.000 shift max: 0.000 3 r_work: 0.11575 shift mean: 0.001 shift max: 0.039 4 r_work: 0.11214 shift mean: 0.001 shift max: 0.045 5 r_work: 0.11017 shift mean: 0.001 shift max: 0.028 6 r_work: 0.10902 shift mean: 0.000 shift max: 0.019 7 r_work: 0.10832 shift mean: 0.000 shift max: 0.015 8 r_work: 0.10789 shift mean: 0.000 shift max: 0.011 9 r_work: 0.10762 shift mean: 0.000 shift max: 0.009 10 r_work: 0.10744 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10733 shift mean: 0.000 shift max: 0.006 12 r_work: 0.10727 shift mean: 0.000 shift max: 0.004 13 r_work: 0.10722 shift mean: 0.000 shift max: 0.004 14 r_work: 0.10719 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10718 shift mean: 0.000 shift max: 0.002 16 r_work: 0.10717 shift mean: 0.000 shift max: 0.002 17 r_work: 0.10716 shift mean: 0.000 shift max: 0.002 18 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 19 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 20 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 21 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 22 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 23 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 24 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 25 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 26 r_work: 0.10716 shift mean: 0.000 shift max: 0.001 27 r_work: 0.10717 shift mean: 0.000 shift max: 0.002 28 r_work: 0.10717 shift mean: 0.000 shift max: 0.003 29 r_work: 0.10717 shift mean: 0.000 shift max: 0.004 30 r_work: 0.10718 shift mean: 0.000 shift max: 0.006 31 r_work: 0.10719 shift mean: 0.000 shift max: 0.006 32 r_work: 0.10720 shift mean: 0.000 shift max: 0.007 33 r_work: 0.10721 shift mean: 0.000 shift max: 0.009 34 r_work: 0.10721 shift mean: 0.001 shift max: 0.009 35 r_work: 0.10721 shift mean: 0.000 shift max: 0.007 36 r_work: 0.10722 shift mean: 0.001 shift max: 0.009 37 r_work: 0.10722 shift mean: 0.000 shift max: 0.006 38 r_work: 0.10723 shift mean: 0.000 shift max: 0.006 39 r_work: 0.10724 shift mean: 0.000 shift max: 0.005 40 r_work: 0.10724 shift mean: 0.000 shift max: 0.004 41 r_work: 0.10725 shift mean: 0.000 shift max: 0.004 42 r_work: 0.10726 shift mean: 0.000 shift max: 0.004 43 r_work: 0.10726 shift mean: 0.000 shift max: 0.004 44 r_work: 0.10727 shift mean: 0.000 shift max: 0.004 45 r_work: 0.10728 shift mean: 0.000 shift max: 0.006 46 r_work: 0.10729 shift mean: 0.000 shift max: 0.006 47 r_work: 0.10731 shift mean: 0.001 shift max: 0.007 48 r_work: 0.10732 shift mean: 0.001 shift max: 0.008 49 r_work: 0.10734 shift mean: 0.001 shift max: 0.010 50 r_work: 0.10736 shift mean: 0.001 shift max: 0.013 51 r_work: 0.10738 shift mean: 0.001 shift max: 0.013 52 2: Rw: 0.1074 Rf: 0.1205 Rf-Rw: 0.0131 bond: 0.012 angle: 1.73 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.02 cb: 0.00 shift start/prev: 0.118 0.010 n_fev: 52 r_work: 0.10738 shift mean: 0.000 shift max: 0.000 1 r_work: 0.11413 shift mean: 0.009 shift max: 0.200 2 r_work: 0.11413 shift mean: 0.000 shift max: 0.000 3 r_work: 0.11181 shift mean: 0.002 shift max: 0.036 4 r_work: 0.11008 shift mean: 0.001 shift max: 0.033 5 r_work: 0.10904 shift mean: 0.001 shift max: 0.026 6 r_work: 0.10840 shift mean: 0.001 shift max: 0.020 7 r_work: 0.10802 shift mean: 0.001 shift max: 0.013 8 r_work: 0.10776 shift mean: 0.000 shift max: 0.011 9 r_work: 0.10761 shift mean: 0.000 shift max: 0.008 10 r_work: 0.10751 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10744 shift mean: 0.000 shift max: 0.006 12 r_work: 0.10740 shift mean: 0.000 shift max: 0.004 13 r_work: 0.10738 shift mean: 0.000 shift max: 0.004 14 r_work: 0.10736 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10735 shift mean: 0.000 shift max: 0.002 16 r_work: 0.10734 shift mean: 0.000 shift max: 0.002 17 r_work: 0.10734 shift mean: 0.000 shift max: 0.002 18 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 19 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 20 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 21 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 22 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 23 r_work: 0.10733 shift mean: 0.000 shift max: 0.001 24 r_work: 0.10733 shift mean: 0.000 shift max: 0.002 25 r_work: 0.10733 shift mean: 0.000 shift max: 0.002 26 r_work: 0.10733 shift mean: 0.000 shift max: 0.003 27 r_work: 0.10733 shift mean: 0.000 shift max: 0.004 28 r_work: 0.10733 shift mean: 0.000 shift max: 0.005 29 r_work: 0.10732 shift mean: 0.000 shift max: 0.007 30 r_work: 0.10732 shift mean: 0.000 shift max: 0.007 31 r_work: 0.10731 shift mean: 0.000 shift max: 0.009 32 r_work: 0.10731 shift mean: 0.000 shift max: 0.009 33 r_work: 0.10730 shift mean: 0.000 shift max: 0.010 34 r_work: 0.10730 shift mean: 0.000 shift max: 0.008 35 r_work: 0.10729 shift mean: 0.000 shift max: 0.010 36 r_work: 0.10728 shift mean: 0.000 shift max: 0.007 37 r_work: 0.10728 shift mean: 0.000 shift max: 0.007 38 r_work: 0.10728 shift mean: 0.000 shift max: 0.006 39 r_work: 0.10727 shift mean: 0.000 shift max: 0.006 40 r_work: 0.10728 shift mean: 0.000 shift max: 0.006 41 r_work: 0.10728 shift mean: 0.000 shift max: 0.006 42 r_work: 0.10728 shift mean: 0.000 shift max: 0.005 43 r_work: 0.10728 shift mean: 0.000 shift max: 0.007 44 r_work: 0.10728 shift mean: 0.000 shift max: 0.007 45 r_work: 0.10729 shift mean: 0.000 shift max: 0.008 46 r_work: 0.10729 shift mean: 0.000 shift max: 0.009 47 r_work: 0.10730 shift mean: 0.001 shift max: 0.015 48 r_work: 0.10731 shift mean: 0.001 shift max: 0.014 49 r_work: 0.10732 shift mean: 0.001 shift max: 0.019 50 r_work: 0.10733 shift mean: 0.001 shift max: 0.019 51 r_work: 0.10734 shift mean: 0.001 shift max: 0.023 52 3: Rw: 0.1073 Rf: 0.1204 Rf-Rw: 0.0131 bond: 0.012 angle: 1.74 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.04 cb: 0.00 shift start/prev: 0.122 0.011 n_fev: 52 r_work: 0.10734 shift mean: 0.000 shift max: 0.000 1 r_work: 0.11685 shift mean: 0.005 shift max: 0.200 2 r_work: 0.11685 shift mean: 0.000 shift max: 0.000 3 r_work: 0.11376 shift mean: 0.001 shift max: 0.039 4 r_work: 0.11102 shift mean: 0.001 shift max: 0.045 5 r_work: 0.10956 shift mean: 0.001 shift max: 0.027 6 r_work: 0.10873 shift mean: 0.000 shift max: 0.019 7 r_work: 0.10822 shift mean: 0.000 shift max: 0.015 8 r_work: 0.10789 shift mean: 0.000 shift max: 0.011 9 r_work: 0.10769 shift mean: 0.000 shift max: 0.008 10 r_work: 0.10755 shift mean: 0.000 shift max: 0.007 11 r_work: 0.10747 shift mean: 0.000 shift max: 0.005 12 r_work: 0.10742 shift mean: 0.000 shift max: 0.004 13 r_work: 0.10738 shift mean: 0.000 shift max: 0.004 14 r_work: 0.10736 shift mean: 0.000 shift max: 0.003 15 r_work: 0.10734 shift mean: 0.000 shift max: 0.002 16 r_work: 0.10733 shift mean: 0.000 shift max: 0.002 17 r_work: 0.10733 shift mean: 0.000 shift max: 0.002 18 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 19 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 20 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 21 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 22 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 23 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 24 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 25 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 26 r_work: 0.10732 shift mean: 0.000 shift max: 0.001 27 r_work: 0.10732 shift mean: 0.000 shift max: 0.002 28 r_work: 0.10732 shift mean: 0.000 shift max: 0.003 29 r_work: 0.10732 shift mean: 0.000 shift max: 0.003 30 r_work: 0.10733 shift mean: 0.000 shift max: 0.004 31 r_work: 0.10734 shift mean: 0.000 shift max: 0.006 32 r_work: 0.10734 shift mean: 0.000 shift max: 0.006 33 r_work: 0.10735 shift mean: 0.000 shift max: 0.006 34 r_work: 0.10735 shift mean: 0.000 shift max: 0.009 35 r_work: 0.10735 shift mean: 0.000 shift max: 0.004 36 r_work: 0.10736 shift mean: 0.000 shift max: 0.006 37 r_work: 0.10736 shift mean: 0.000 shift max: 0.004 38 r_work: 0.10736 shift mean: 0.000 shift max: 0.005 39 r_work: 0.10736 shift mean: 0.000 shift max: 0.003 40 r_work: 0.10736 shift mean: 0.000 shift max: 0.003 41 r_work: 0.10737 shift mean: 0.000 shift max: 0.003 42 r_work: 0.10737 shift mean: 0.000 shift max: 0.003 43 r_work: 0.10737 shift mean: 0.000 shift max: 0.003 44 r_work: 0.10738 shift mean: 0.000 shift max: 0.002 45 r_work: 0.10739 shift mean: 0.000 shift max: 0.003 46 r_work: 0.10739 shift mean: 0.000 shift max: 0.003 47 r_work: 0.10739 shift mean: 0.000 shift max: 0.003 48 r_work: 0.10740 shift mean: 0.000 shift max: 0.003 49 r_work: 0.10740 shift mean: 0.000 shift max: 0.004 50 r_work: 0.10740 shift mean: 0.000 shift max: 0.004 51 r_work: 0.10741 shift mean: 0.000 shift max: 0.007 52 4: Rw: 0.1074 Rf: 0.1204 Rf-Rw: 0.0130 bond: 0.012 angle: 1.73 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.03 cb: 0.00 shift start/prev: 0.124 0.006 n_fev: 52 At refinement end: Rw: 0.1074 Rf: 0.1204 Rf-Rw: 0.0130 bond: 0.012 angle: 1.73 clash: 0.0 rota: 0.00 rama: f: 96.91 o: 0.00 Z: 0.03 cb: 0.00 shift start/prev: 0.124 0.006 Best Rwork, Rfree (after refinement): 0.1074 0.1204 See 4O8H_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1126.33 seconds wall clock time: 18 minutes 58.41 seconds (1138.41 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)