Starting qr.refine on Fri Jun 21 15:09:00 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.03 max_angle_rmsd=3.0 gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//2FMA.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/2FMA.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_angle_rmsd = 3.0 } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41365 re-set all scales: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41365 remove outliers: r(all,work,free)=0.1785 0.1782 0.1848 n_refl.: 41358 bulk-solvent and scaling: r(all,work,free)=0.1438 0.1430 0.1573 n_refl.: 41358 remove outliers: r(all,work,free)=0.1438 0.1430 0.1573 n_refl.: 41358 Resolution Compl Nwork Nfree R_work kiso kani kmask 13.854-6.148 73.53 97 3 0.3047 98.523 92.736 0.813 0.989 0.345 6.147-4.946 75.19 97 3 0.2382 123.492 118.005 0.850 0.993 0.342 4.941-3.976 72.22 154 15 0.2310 158.722 149.121 0.847 0.991 0.319 3.966-3.193 82.44 356 15 0.1752 174.228 170.041 0.932 0.992 0.122 3.191-2.566 97.65 782 48 0.1946 127.574 127.049 0.883 0.993 0.010 2.565-2.063 99.94 1509 79 0.1941 102.252 101.755 0.891 0.994 0.000 2.062-1.658 99.97 2875 153 0.1365 78.012 77.018 1.034 0.994 0.000 1.658-1.333 100.00 5434 308 0.1137 49.286 48.864 1.074 0.995 0.000 1.332-1.071 99.44 10311 550 0.0970 32.905 32.641 1.111 0.996 0.000 1.071-0.850 82.07 17636 933 0.1644 13.720 13.769 1.034 0.997 0.000 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=0.9913 b_overall=-0.2535 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1430 r_free=0.1573 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.03 max_angle_rmsd = 3 stop_one_found_first_good_weight = True max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A GLU 139": "OE1" <-> "OE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 1283 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 924 Classifications: {'peptide': 59} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "A" Number of atoms: 359 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 359 Unusual residues: {'GOL': 1} Classifications: {'undetermined': 1, 'water': 115} Link IDs: {None: 115} Time building chain proxies: 0.26, per 1000 atoms: 0.20 Number of scatterers: 1283 At special positions: 0 Unit cell: (31.289, 32.488, 50.088, 90, 90, 90) Space group: P 21 21 21 (No. 19) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 8 16.00 O 205 8.00 N 82 7.00 C 301 6.00 H 687 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 133 " - pdb=" SG CYS A 187 " distance=2.05 Simple disulfide: pdb=" SG CYS A 144 " - pdb=" SG CYS A 174 " distance=2.03 Simple disulfide: pdb=" SG CYS A 158 " - pdb=" SG CYS A 186 " distance=2.03 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.48 Adding C-beta torsion restraints... Number of C-beta restraints generated: 112 Time building geometry restraints manager: 0.51 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 687 1.04 - 1.24: 50 1.24 - 1.44: 167 1.44 - 1.64: 264 1.64 - 1.84: 11 Bond restraints: 1179 Sorted by residual: bond pdb=" N HIS A 147 " pdb=" H HIS A 147 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 bond pdb=" N GLY A 169 " pdb=" H GLY A 169 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" ND2 ASN A 164 " pdb="HD22 ASN A 164 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N THR A 152 " pdb=" H THR A 152 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.47e+01 bond pdb=" N LEU A 148 " pdb=" H LEU A 148 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 ... (remaining 1174 not shown) Histogram of bond angle deviations from ideal: 98.57 - 105.59: 135 105.59 - 112.61: 1094 112.61 - 119.64: 232 119.64 - 126.66: 356 126.66 - 133.69: 10 Bond angle restraints: 1827 Sorted by residual: angle pdb=" C LYS A 178 " pdb=" CA LYS A 178 " pdb=" CB LYS A 178 " ideal model delta sigma weight residual 110.10 114.84 -4.74 1.90e+00 2.77e-01 6.23e+00 angle pdb=" CA PHE A 135 " pdb=" CB PHE A 135 " pdb=" CG PHE A 135 " ideal model delta sigma weight residual 113.80 116.18 -2.38 1.00e+00 1.00e+00 5.67e+00 angle pdb=" CA HIS A 147 " pdb=" CB HIS A 147 " pdb=" CG HIS A 147 " ideal model delta sigma weight residual 113.80 116.15 -2.35 1.00e+00 1.00e+00 5.54e+00 angle pdb=" C ARG A 140 " pdb=" CA ARG A 140 " pdb=" CB ARG A 140 " ideal model delta sigma weight residual 110.10 114.42 -4.32 1.90e+00 2.77e-01 5.17e+00 angle pdb=" CA GLU A 156 " pdb=" CB GLU A 156 " pdb=" CG GLU A 156 " ideal model delta sigma weight residual 114.10 109.81 4.29 2.00e+00 2.50e-01 4.60e+00 ... (remaining 1822 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.87: 425 17.87 - 35.74: 14 35.74 - 53.61: 11 53.61 - 71.47: 2 71.47 - 89.34: 1 Dihedral angle restraints: 453 sinusoidal: 242 harmonic: 211 Sorted by residual: dihedral pdb=" CA LEU A 171 " pdb=" C LEU A 171 " pdb=" N LEU A 172 " pdb=" CA LEU A 172 " ideal model delta harmonic sigma weight residual 180.00 161.04 18.96 0 5.00e+00 4.00e-02 1.44e+01 dihedral pdb=" CB GLU A 139 " pdb=" CG GLU A 139 " pdb=" CD GLU A 139 " pdb=" OE1 GLU A 139 " ideal model delta sinusoidal sigma weight residual 0.00 89.34 -89.34 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CA GLU A 183 " pdb=" C GLU A 183 " pdb=" N PHE A 184 " pdb=" CA PHE A 184 " ideal model delta harmonic sigma weight residual -180.00 -166.57 -13.43 0 5.00e+00 4.00e-02 7.21e+00 ... (remaining 450 not shown) Histogram of chiral volume deviations from ideal: 0.002 - 0.046: 23 0.046 - 0.090: 20 0.090 - 0.134: 17 0.134 - 0.177: 7 0.177 - 0.221: 4 Chirality restraints: 71 Sorted by residual: chirality pdb=" CA CYS A 186 " pdb=" N CYS A 186 " pdb=" C CYS A 186 " pdb=" CB CYS A 186 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.22e+00 chirality pdb=" CA ARG A 180 " pdb=" N ARG A 180 " pdb=" C ARG A 180 " pdb=" CB ARG A 180 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CA HIS A 137 " pdb=" N HIS A 137 " pdb=" C HIS A 137 " pdb=" CB HIS A 137 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.16e+00 ... (remaining 68 not shown) Planarity restraints: 140 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE A 135 " 0.002 2.00e-02 2.50e+03 2.42e-02 1.76e+01 pdb=" CG PHE A 135 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE A 135 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE A 135 " -0.005 2.00e-02 2.50e+03 pdb=" CE1 PHE A 135 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE A 135 " 0.006 2.00e-02 2.50e+03 pdb=" CZ PHE A 135 " -0.010 2.00e-02 2.50e+03 pdb=" HD1 PHE A 135 " 0.027 2.00e-02 2.50e+03 pdb=" HD2 PHE A 135 " 0.023 2.00e-02 2.50e+03 pdb=" HE1 PHE A 135 " 0.021 2.00e-02 2.50e+03 pdb=" HE2 PHE A 135 " 0.025 2.00e-02 2.50e+03 pdb=" HZ PHE A 135 " -0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 140 " 0.249 9.50e-02 1.11e+02 8.54e-02 1.57e+01 pdb=" NE ARG A 140 " -0.023 2.00e-02 2.50e+03 pdb=" CZ ARG A 140 " -0.034 2.00e-02 2.50e+03 pdb=" NH1 ARG A 140 " -0.001 2.00e-02 2.50e+03 pdb=" NH2 ARG A 140 " 0.002 2.00e-02 2.50e+03 pdb="HH11 ARG A 140 " 0.028 2.00e-02 2.50e+03 pdb="HH12 ARG A 140 " -0.008 2.00e-02 2.50e+03 pdb="HH21 ARG A 140 " 0.031 2.00e-02 2.50e+03 pdb="HH22 ARG A 140 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 168 " 0.045 2.00e-02 2.50e+03 2.00e-02 1.20e+01 pdb=" CG TYR A 168 " 0.009 2.00e-02 2.50e+03 pdb=" CD1 TYR A 168 " -0.010 2.00e-02 2.50e+03 pdb=" CD2 TYR A 168 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 TYR A 168 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR A 168 " -0.003 2.00e-02 2.50e+03 pdb=" CZ TYR A 168 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR A 168 " 0.026 2.00e-02 2.50e+03 pdb=" HD1 TYR A 168 " -0.029 2.00e-02 2.50e+03 pdb=" HD2 TYR A 168 " -0.025 2.00e-02 2.50e+03 pdb=" HE1 TYR A 168 " -0.006 2.00e-02 2.50e+03 pdb=" HE2 TYR A 168 " -0.011 2.00e-02 2.50e+03 ... (remaining 137 not shown) Histogram of nonbonded interaction distances: 1.47 - 2.09: 160 2.09 - 2.72: 2394 2.72 - 3.35: 4777 3.35 - 3.97: 7347 3.97 - 4.60: 10996 Nonbonded interactions: 25674 Sorted by model distance: nonbonded pdb=" HD1 HIS A 149 " pdb=" H GLY A 175 " model vdw sym.op. 1.465 2.000 x-1/2,-y+3/2,-z nonbonded pdb=" O ILE A 176 " pdb=" H2 HOH A2076 " model vdw 1.719 1.800 nonbonded pdb=" O HOH A2011 " pdb=" H2 HOH A2112 " model vdw sym.op. 1.733 1.800 -x+1,y+1/2,-z+1/2 nonbonded pdb=" HZ2 LYS A 134 " pdb=" O HOH A2053 " model vdw 1.747 1.800 nonbonded pdb=" O HOH A2044 " pdb=" H2 HOH A2062 " model vdw sym.op. 1.752 1.800 -x+1,y-1/2,-z+1/2 ... (remaining 25669 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. ============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 5 Type Number sf(0) Gaussians S 8 15.96 2 O 205 7.97 2 N 82 6.97 2 C 301 5.97 2 H 687 1.00 3 sf(0) = scattering factor at diffraction angle 0. Setting QM defaults Setting QM method to HF Setting QM basis to 6-31g Start: Rw: 0.1430 Rf: 0.1573 Rf-Rw: 0.0143 bond: 0.012 angle: 1.43 clash: 1.1 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.40 cb: 0.00 shift start/prev: 0.003 0.003 Optimal weight search: Data weight (initial): 5775.524853262473 r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15670 shift mean: 0.016 shift max: 0.200 2 r_work: 0.15670 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15202 shift mean: 0.002 shift max: 0.030 4 r_work: 0.14813 shift mean: 0.002 shift max: 0.031 5 r_work: 0.14581 shift mean: 0.001 shift max: 0.022 6 r_work: 0.14437 shift mean: 0.001 shift max: 0.016 7 r_work: 0.14339 shift mean: 0.001 shift max: 0.013 8 r_work: 0.14278 shift mean: 0.000 shift max: 0.011 9 r_work: 0.14235 shift mean: 0.000 shift max: 0.010 10 r_work: 0.14205 shift mean: 0.000 shift max: 0.009 11 r_work: 0.14184 shift mean: 0.000 shift max: 0.008 12 r_work: 0.14170 shift mean: 0.000 shift max: 0.007 13 r_work: 0.14159 shift mean: 0.000 shift max: 0.007 14 r_work: 0.14152 shift mean: 0.000 shift max: 0.006 15 r_work: 0.14146 shift mean: 0.000 shift max: 0.006 16 r_work: 0.14140 shift mean: 0.000 shift max: 0.007 17 r_work: 0.14136 shift mean: 0.000 shift max: 0.007 18 r_work: 0.14133 shift mean: 0.001 shift max: 0.007 19 r_work: 0.14129 shift mean: 0.001 shift max: 0.008 20 r_work: 0.14128 shift mean: 0.001 shift max: 0.011 21 r_work: 0.14122 shift mean: 0.002 shift max: 0.018 22 r_work: 0.14119 shift mean: 0.002 shift max: 0.020 23 r_work: 0.14115 shift mean: 0.003 shift max: 0.033 24 r_work: 0.14107 shift mean: 0.003 shift max: 0.031 25 r_work: 0.14094 shift mean: 0.004 shift max: 0.043 26 r_work: 0.14081 shift mean: 0.004 shift max: 0.039 27 r_work: 0.14061 shift mean: 0.003 shift max: 0.040 28 r_work: 0.14045 shift mean: 0.004 shift max: 0.049 29 r_work: 0.14030 shift mean: 0.003 shift max: 0.038 30 r_work: 0.14020 shift mean: 0.003 shift max: 0.035 31 r_work: 0.14012 shift mean: 0.002 shift max: 0.032 32 r_work: 0.14005 shift mean: 0.002 shift max: 0.024 33 r_work: 0.13999 shift mean: 0.002 shift max: 0.028 34 r_work: 0.13994 shift mean: 0.002 shift max: 0.023 35 r_work: 0.13990 shift mean: 0.002 shift max: 0.027 36 r_work: 0.13988 shift mean: 0.001 shift max: 0.021 37 r_work: 0.13987 shift mean: 0.002 shift max: 0.024 38 r_work: 0.13984 shift mean: 0.002 shift max: 0.024 39 r_work: 0.13983 shift mean: 0.001 shift max: 0.020 40 r_work: 0.13984 shift mean: 0.002 shift max: 0.024 41 r_work: 0.13983 shift mean: 0.002 shift max: 0.025 42 r_work: 0.13983 shift mean: 0.001 shift max: 0.017 43 r_work: 0.13985 shift mean: 0.002 shift max: 0.024 44 r_work: 0.13985 shift mean: 0.001 shift max: 0.013 45 r_work: 0.13985 shift mean: 0.001 shift max: 0.013 46 r_work: 0.13986 shift mean: 0.001 shift max: 0.009 47 r_work: 0.13986 shift mean: 0.001 shift max: 0.006 48 r_work: 0.13986 shift mean: 0.001 shift max: 0.006 49 r_work: 0.13985 shift mean: 0.001 shift max: 0.004 50 r_work: 0.13986 shift mean: 0.001 shift max: 0.003 51 r_work: 0.13983 shift mean: 0.001 shift max: 0.005 52 r_work: 0.13984 shift mean: 0.001 shift max: 0.002 53 r_work: 0.13983 shift mean: 0.001 shift max: 0.006 54 r_work: 0.13981 shift mean: 0.001 shift max: 0.006 55 r_work: 0.13978 shift mean: 0.001 shift max: 0.013 56 r_work: 0.13976 shift mean: 0.001 shift max: 0.009 57 r_work: 0.13973 shift mean: 0.001 shift max: 0.012 58 r_work: 0.13970 shift mean: 0.001 shift max: 0.014 59 r_work: 0.13966 shift mean: 0.001 shift max: 0.014 60 r_work: 0.13963 shift mean: 0.001 shift max: 0.010 61 r_work: 0.13960 shift mean: 0.001 shift max: 0.015 62 r_work: 0.13958 shift mean: 0.001 shift max: 0.008 63 r_work: 0.13956 shift mean: 0.001 shift max: 0.008 64 r_work: 0.13953 shift mean: 0.001 shift max: 0.011 65 r_work: 0.13951 shift mean: 0.001 shift max: 0.007 66 r_work: 0.13948 shift mean: 0.001 shift max: 0.007 67 r_work: 0.13947 shift mean: 0.001 shift max: 0.006 68 r_work: 0.13944 shift mean: 0.001 shift max: 0.006 69 r_work: 0.13941 shift mean: 0.001 shift max: 0.006 70 r_work: 0.13939 shift mean: 0.000 shift max: 0.004 71 r_work: 0.13937 shift mean: 0.001 shift max: 0.005 72 r_work: 0.13934 shift mean: 0.001 shift max: 0.004 73 r_work: 0.13932 shift mean: 0.001 shift max: 0.003 74 r_work: 0.13929 shift mean: 0.001 shift max: 0.003 75 r_work: 0.13928 shift mean: 0.000 shift max: 0.002 76 r_work: 0.13926 shift mean: 0.001 shift max: 0.003 77 r_work: 0.13925 shift mean: 0.000 shift max: 0.002 78 r_work: 0.13925 shift mean: 0.000 shift max: 0.002 79 r_work: 0.13923 shift mean: 0.001 shift max: 0.003 80 r_work: 0.13923 shift mean: 0.000 shift max: 0.002 81 r_work: 0.13923 shift mean: 0.000 shift max: 0.003 82 r_work: 0.13921 shift mean: 0.000 shift max: 0.004 83 r_work: 0.13922 shift mean: 0.000 shift max: 0.004 84 r_work: 0.13921 shift mean: 0.001 shift max: 0.006 85 r_work: 0.13921 shift mean: 0.000 shift max: 0.005 86 r_work: 0.13920 shift mean: 0.001 shift max: 0.007 87 r_work: 0.13919 shift mean: 0.000 shift max: 0.005 88 r_work: 0.13920 shift mean: 0.001 shift max: 0.007 89 r_work: 0.13920 shift mean: 0.000 shift max: 0.006 90 r_work: 0.13919 shift mean: 0.001 shift max: 0.007 91 r_work: 0.13919 shift mean: 0.000 shift max: 0.005 92 r_work: 0.13920 shift mean: 0.001 shift max: 0.007 93 r_work: 0.13919 shift mean: 0.000 shift max: 0.004 94 r_work: 0.13919 shift mean: 0.001 shift max: 0.006 95 r_work: 0.13920 shift mean: 0.000 shift max: 0.004 96 r_work: 0.13918 shift mean: 0.000 shift max: 0.003 97 r_work: 0.13919 shift mean: 0.000 shift max: 0.004 98 r_work: 0.13918 shift mean: 0.000 shift max: 0.002 99 r_work: 0.13917 shift mean: 0.000 shift max: 0.002 100 r_work: 0.13916 shift mean: 0.000 shift max: 0.003 101 r_work: 0.13916 shift mean: 0.000 shift max: 0.003 102 0: Rw: 0.1392 Rf: 0.1566 Rf-Rw: 0.0175 bond: 0.049 angle: 2.21 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.25 cb: 0.00 shift start/prev: 0.072 0.069 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.1392 Rf: 0.1566 Rf-Rw: 0.0175 bond: 0.049 angle: 2.21 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.25 cb: 0.00 shift start/prev: 0.072 0.069 rws(prev): 1.000 rws: 1.500 n_fev: 102 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15736 shift mean: 0.021 shift max: 0.200 2 r_work: 0.15736 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15273 shift mean: 0.002 shift max: 0.030 4 r_work: 0.14876 shift mean: 0.002 shift max: 0.031 5 r_work: 0.14636 shift mean: 0.001 shift max: 0.022 6 r_work: 0.14483 shift mean: 0.001 shift max: 0.016 7 r_work: 0.14378 shift mean: 0.001 shift max: 0.013 8 r_work: 0.14308 shift mean: 0.000 shift max: 0.012 9 r_work: 0.14255 shift mean: 0.000 shift max: 0.011 10 r_work: 0.14221 shift mean: 0.000 shift max: 0.010 11 r_work: 0.14194 shift mean: 0.000 shift max: 0.010 12 r_work: 0.14174 shift mean: 0.000 shift max: 0.009 13 r_work: 0.14160 shift mean: 0.000 shift max: 0.009 14 r_work: 0.14149 shift mean: 0.000 shift max: 0.009 15 r_work: 0.14140 shift mean: 0.001 shift max: 0.008 16 r_work: 0.14133 shift mean: 0.001 shift max: 0.009 17 r_work: 0.14130 shift mean: 0.001 shift max: 0.008 18 r_work: 0.14129 shift mean: 0.001 shift max: 0.008 19 r_work: 0.14129 shift mean: 0.002 shift max: 0.012 20 r_work: 0.14130 shift mean: 0.002 shift max: 0.014 21 r_work: 0.14130 shift mean: 0.003 shift max: 0.022 22 r_work: 0.14132 shift mean: 0.003 shift max: 0.020 23 r_work: 0.14134 shift mean: 0.004 shift max: 0.028 24 r_work: 0.14126 shift mean: 0.004 shift max: 0.031 25 r_work: 0.14116 shift mean: 0.004 shift max: 0.034 26 r_work: 0.14102 shift mean: 0.004 shift max: 0.036 27 r_work: 0.14086 shift mean: 0.003 shift max: 0.032 28 r_work: 0.14072 shift mean: 0.004 shift max: 0.035 29 r_work: 0.14057 shift mean: 0.003 shift max: 0.032 30 r_work: 0.14048 shift mean: 0.002 shift max: 0.023 31 r_work: 0.14038 shift mean: 0.002 shift max: 0.025 32 r_work: 0.14031 shift mean: 0.002 shift max: 0.022 33 r_work: 0.14022 shift mean: 0.002 shift max: 0.022 34 r_work: 0.14016 shift mean: 0.002 shift max: 0.020 35 r_work: 0.14013 shift mean: 0.002 shift max: 0.022 36 r_work: 0.14008 shift mean: 0.002 shift max: 0.023 37 r_work: 0.14004 shift mean: 0.002 shift max: 0.026 38 r_work: 0.14003 shift mean: 0.001 shift max: 0.022 39 r_work: 0.14001 shift mean: 0.002 shift max: 0.031 40 r_work: 0.14000 shift mean: 0.001 shift max: 0.017 41 r_work: 0.14000 shift mean: 0.001 shift max: 0.022 42 r_work: 0.14000 shift mean: 0.002 shift max: 0.024 43 r_work: 0.13997 shift mean: 0.001 shift max: 0.021 44 r_work: 0.13999 shift mean: 0.001 shift max: 0.017 45 r_work: 0.13998 shift mean: 0.001 shift max: 0.015 46 r_work: 0.13999 shift mean: 0.001 shift max: 0.012 47 r_work: 0.14003 shift mean: 0.001 shift max: 0.014 48 r_work: 0.14004 shift mean: 0.001 shift max: 0.009 49 r_work: 0.14005 shift mean: 0.001 shift max: 0.008 50 r_work: 0.14005 shift mean: 0.001 shift max: 0.006 51 r_work: 0.14006 shift mean: 0.001 shift max: 0.004 52 r_work: 0.14006 shift mean: 0.001 shift max: 0.004 53 r_work: 0.14007 shift mean: 0.001 shift max: 0.004 54 r_work: 0.14004 shift mean: 0.001 shift max: 0.005 55 r_work: 0.14004 shift mean: 0.001 shift max: 0.004 56 r_work: 0.14003 shift mean: 0.001 shift max: 0.006 57 r_work: 0.14000 shift mean: 0.001 shift max: 0.006 58 r_work: 0.13997 shift mean: 0.001 shift max: 0.009 59 r_work: 0.13995 shift mean: 0.001 shift max: 0.008 60 r_work: 0.13991 shift mean: 0.001 shift max: 0.009 61 r_work: 0.13987 shift mean: 0.001 shift max: 0.011 62 r_work: 0.13983 shift mean: 0.001 shift max: 0.009 63 r_work: 0.13979 shift mean: 0.001 shift max: 0.012 64 r_work: 0.13976 shift mean: 0.001 shift max: 0.008 65 r_work: 0.13973 shift mean: 0.001 shift max: 0.011 66 r_work: 0.13969 shift mean: 0.000 shift max: 0.007 67 r_work: 0.13965 shift mean: 0.001 shift max: 0.009 68 r_work: 0.13964 shift mean: 0.000 shift max: 0.006 69 r_work: 0.13960 shift mean: 0.001 shift max: 0.008 70 r_work: 0.13959 shift mean: 0.000 shift max: 0.005 71 r_work: 0.13957 shift mean: 0.001 shift max: 0.007 72 r_work: 0.13955 shift mean: 0.000 shift max: 0.004 73 r_work: 0.13954 shift mean: 0.001 shift max: 0.006 74 r_work: 0.13952 shift mean: 0.000 shift max: 0.004 75 r_work: 0.13951 shift mean: 0.000 shift max: 0.004 76 r_work: 0.13950 shift mean: 0.000 shift max: 0.003 77 r_work: 0.13950 shift mean: 0.001 shift max: 0.004 78 r_work: 0.13948 shift mean: 0.001 shift max: 0.002 79 r_work: 0.13948 shift mean: 0.000 shift max: 0.002 80 r_work: 0.13947 shift mean: 0.001 shift max: 0.003 81 r_work: 0.13949 shift mean: 0.001 shift max: 0.003 82 r_work: 0.13947 shift mean: 0.001 shift max: 0.003 83 r_work: 0.13947 shift mean: 0.001 shift max: 0.003 84 r_work: 0.13946 shift mean: 0.000 shift max: 0.003 85 r_work: 0.13947 shift mean: 0.001 shift max: 0.003 86 r_work: 0.13946 shift mean: 0.000 shift max: 0.003 87 r_work: 0.13946 shift mean: 0.001 shift max: 0.003 88 r_work: 0.13946 shift mean: 0.001 shift max: 0.004 89 r_work: 0.13946 shift mean: 0.001 shift max: 0.005 90 r_work: 0.13946 shift mean: 0.001 shift max: 0.005 91 r_work: 0.13945 shift mean: 0.001 shift max: 0.005 92 r_work: 0.13945 shift mean: 0.001 shift max: 0.006 93 r_work: 0.13943 shift mean: 0.001 shift max: 0.006 94 r_work: 0.13943 shift mean: 0.001 shift max: 0.007 95 r_work: 0.13942 shift mean: 0.001 shift max: 0.006 96 r_work: 0.13940 shift mean: 0.001 shift max: 0.006 97 r_work: 0.13939 shift mean: 0.001 shift max: 0.006 98 r_work: 0.13939 shift mean: 0.001 shift max: 0.005 99 r_work: 0.13937 shift mean: 0.000 shift max: 0.004 100 r_work: 0.13937 shift mean: 0.001 shift max: 0.004 101 r_work: 0.13936 shift mean: 0.000 shift max: 0.004 102 1: Rw: 0.1394 Rf: 0.1567 Rf-Rw: 0.0173 bond: 0.048 angle: 2.16 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.24 cb: 0.00 shift start/prev: 0.077 0.008 rws(prev): 1.500 rws: 1.500 n_fev: 102 1: Rw: 0.1394 Rf: 0.1567 Rf-Rw: 0.0173 bond: 0.048 angle: 2.16 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.24 cb: 0.00 shift start/prev: 0.077 0.008 rws(prev): 1.500 rws: 2.250 n_fev: 102 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15542 shift mean: 0.025 shift max: 0.177 2 r_work: 0.15915 shift mean: 0.003 shift max: 0.023 3 r_work: 0.15446 shift mean: 0.002 shift max: 0.033 4 r_work: 0.15032 shift mean: 0.002 shift max: 0.032 5 r_work: 0.14770 shift mean: 0.001 shift max: 0.022 6 r_work: 0.14600 shift mean: 0.001 shift max: 0.016 7 r_work: 0.14479 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14394 shift mean: 0.000 shift max: 0.013 9 r_work: 0.14330 shift mean: 0.000 shift max: 0.013 10 r_work: 0.14281 shift mean: 0.000 shift max: 0.012 11 r_work: 0.14244 shift mean: 0.000 shift max: 0.011 12 r_work: 0.14216 shift mean: 0.000 shift max: 0.011 13 r_work: 0.14191 shift mean: 0.001 shift max: 0.010 14 r_work: 0.14172 shift mean: 0.001 shift max: 0.010 15 r_work: 0.14157 shift mean: 0.001 shift max: 0.009 16 r_work: 0.14147 shift mean: 0.001 shift max: 0.008 17 r_work: 0.14142 shift mean: 0.001 shift max: 0.008 18 r_work: 0.14139 shift mean: 0.002 shift max: 0.009 19 r_work: 0.14140 shift mean: 0.002 shift max: 0.010 20 r_work: 0.14147 shift mean: 0.003 shift max: 0.015 21 r_work: 0.14151 shift mean: 0.003 shift max: 0.017 22 r_work: 0.14154 shift mean: 0.004 shift max: 0.022 23 r_work: 0.14153 shift mean: 0.004 shift max: 0.027 24 r_work: 0.14147 shift mean: 0.004 shift max: 0.026 25 r_work: 0.14138 shift mean: 0.004 shift max: 0.030 26 r_work: 0.14126 shift mean: 0.004 shift max: 0.031 27 r_work: 0.14115 shift mean: 0.003 shift max: 0.024 28 r_work: 0.14102 shift mean: 0.003 shift max: 0.025 29 r_work: 0.14092 shift mean: 0.002 shift max: 0.019 30 r_work: 0.14083 shift mean: 0.002 shift max: 0.021 31 r_work: 0.14072 shift mean: 0.002 shift max: 0.019 32 r_work: 0.14062 shift mean: 0.002 shift max: 0.019 33 r_work: 0.14055 shift mean: 0.002 shift max: 0.020 34 r_work: 0.14046 shift mean: 0.002 shift max: 0.020 35 r_work: 0.14043 shift mean: 0.001 shift max: 0.017 36 r_work: 0.14038 shift mean: 0.002 shift max: 0.021 37 r_work: 0.14035 shift mean: 0.001 shift max: 0.018 38 r_work: 0.14031 shift mean: 0.002 shift max: 0.028 39 r_work: 0.14029 shift mean: 0.001 shift max: 0.017 40 r_work: 0.14027 shift mean: 0.002 shift max: 0.026 41 r_work: 0.14023 shift mean: 0.002 shift max: 0.034 42 r_work: 0.14021 shift mean: 0.001 shift max: 0.023 43 r_work: 0.14021 shift mean: 0.002 shift max: 0.024 44 r_work: 0.14020 shift mean: 0.001 shift max: 0.016 45 r_work: 0.14020 shift mean: 0.001 shift max: 0.017 46 r_work: 0.14019 shift mean: 0.001 shift max: 0.015 47 r_work: 0.14017 shift mean: 0.001 shift max: 0.013 48 r_work: 0.14017 shift mean: 0.001 shift max: 0.009 49 r_work: 0.14018 shift mean: 0.001 shift max: 0.008 50 r_work: 0.14018 shift mean: 0.001 shift max: 0.007 51 r_work: 0.14017 shift mean: 0.001 shift max: 0.005 52 r_work: 0.14017 shift mean: 0.001 shift max: 0.004 53 r_work: 0.14019 shift mean: 0.001 shift max: 0.003 54 r_work: 0.14017 shift mean: 0.001 shift max: 0.003 55 r_work: 0.14017 shift mean: 0.001 shift max: 0.004 56 r_work: 0.14016 shift mean: 0.001 shift max: 0.004 57 r_work: 0.14015 shift mean: 0.001 shift max: 0.003 58 r_work: 0.14012 shift mean: 0.001 shift max: 0.006 59 r_work: 0.14010 shift mean: 0.001 shift max: 0.004 60 r_work: 0.14008 shift mean: 0.001 shift max: 0.005 61 r_work: 0.14003 shift mean: 0.001 shift max: 0.009 62 r_work: 0.14002 shift mean: 0.000 shift max: 0.005 63 r_work: 0.13999 shift mean: 0.001 shift max: 0.007 64 r_work: 0.13995 shift mean: 0.001 shift max: 0.008 65 r_work: 0.13993 shift mean: 0.001 shift max: 0.007 66 r_work: 0.13990 shift mean: 0.001 shift max: 0.007 67 r_work: 0.13987 shift mean: 0.001 shift max: 0.008 68 r_work: 0.13985 shift mean: 0.001 shift max: 0.007 69 r_work: 0.13984 shift mean: 0.001 shift max: 0.007 70 r_work: 0.13982 shift mean: 0.001 shift max: 0.010 71 r_work: 0.13981 shift mean: 0.001 shift max: 0.006 72 r_work: 0.13979 shift mean: 0.001 shift max: 0.008 73 r_work: 0.13979 shift mean: 0.001 shift max: 0.007 74 r_work: 0.13977 shift mean: 0.001 shift max: 0.006 75 r_work: 0.13977 shift mean: 0.001 shift max: 0.006 76 r_work: 0.13976 shift mean: 0.001 shift max: 0.004 77 r_work: 0.13976 shift mean: 0.001 shift max: 0.003 78 r_work: 0.13975 shift mean: 0.001 shift max: 0.004 79 r_work: 0.13974 shift mean: 0.000 shift max: 0.003 80 r_work: 0.13974 shift mean: 0.001 shift max: 0.004 81 r_work: 0.13973 shift mean: 0.001 shift max: 0.003 82 r_work: 0.13974 shift mean: 0.001 shift max: 0.004 83 r_work: 0.13973 shift mean: 0.001 shift max: 0.003 84 r_work: 0.13973 shift mean: 0.001 shift max: 0.003 85 r_work: 0.13972 shift mean: 0.001 shift max: 0.004 86 r_work: 0.13972 shift mean: 0.001 shift max: 0.004 87 r_work: 0.13973 shift mean: 0.001 shift max: 0.005 88 r_work: 0.13972 shift mean: 0.001 shift max: 0.005 89 r_work: 0.13972 shift mean: 0.001 shift max: 0.006 90 r_work: 0.13971 shift mean: 0.001 shift max: 0.007 91 r_work: 0.13970 shift mean: 0.001 shift max: 0.007 92 r_work: 0.13970 shift mean: 0.001 shift max: 0.007 93 r_work: 0.13969 shift mean: 0.001 shift max: 0.007 94 r_work: 0.13968 shift mean: 0.001 shift max: 0.006 95 r_work: 0.13968 shift mean: 0.001 shift max: 0.006 96 r_work: 0.13967 shift mean: 0.001 shift max: 0.006 97 r_work: 0.13966 shift mean: 0.000 shift max: 0.005 98 r_work: 0.13966 shift mean: 0.001 shift max: 0.005 99 r_work: 0.13965 shift mean: 0.000 shift max: 0.004 100 r_work: 0.13965 shift mean: 0.001 shift max: 0.005 101 r_work: 0.13964 shift mean: 0.000 shift max: 0.003 102 2: Rw: 0.1396 Rf: 0.1567 Rf-Rw: 0.0171 bond: 0.046 angle: 2.10 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.27 cb: 0.00 shift start/prev: 0.079 0.008 rws(prev): 2.250 rws: 2.250 n_fev: 102 2: Rw: 0.1396 Rf: 0.1567 Rf-Rw: 0.0171 bond: 0.046 angle: 2.10 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.27 cb: 0.00 shift start/prev: 0.079 0.008 rws(prev): 2.250 rws: 3.375 n_fev: 102 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.15043 shift mean: 0.025 shift max: 0.126 2 r_work: 0.14834 shift mean: 0.001 shift max: 0.033 3 r_work: 0.14713 shift mean: 0.000 shift max: 0.015 4 r_work: 0.14612 shift mean: 0.000 shift max: 0.013 5 r_work: 0.14538 shift mean: 0.000 shift max: 0.010 6 r_work: 0.14477 shift mean: 0.001 shift max: 0.011 7 r_work: 0.14425 shift mean: 0.001 shift max: 0.012 8 r_work: 0.14376 shift mean: 0.001 shift max: 0.013 9 r_work: 0.14332 shift mean: 0.001 shift max: 0.014 10 r_work: 0.14290 shift mean: 0.001 shift max: 0.014 11 r_work: 0.14257 shift mean: 0.002 shift max: 0.012 12 r_work: 0.14218 shift mean: 0.002 shift max: 0.013 13 r_work: 0.14202 shift mean: 0.002 shift max: 0.008 14 r_work: 0.14193 shift mean: 0.003 shift max: 0.009 15 r_work: 0.14186 shift mean: 0.003 shift max: 0.010 16 r_work: 0.14186 shift mean: 0.003 shift max: 0.010 17 r_work: 0.14188 shift mean: 0.004 shift max: 0.017 18 r_work: 0.14189 shift mean: 0.003 shift max: 0.011 19 r_work: 0.14186 shift mean: 0.003 shift max: 0.016 20 r_work: 0.14176 shift mean: 0.004 shift max: 0.018 21 r_work: 0.14168 shift mean: 0.003 shift max: 0.018 22 r_work: 0.14155 shift mean: 0.003 shift max: 0.019 23 r_work: 0.14144 shift mean: 0.003 shift max: 0.017 24 r_work: 0.14134 shift mean: 0.003 shift max: 0.017 25 r_work: 0.14126 shift mean: 0.003 shift max: 0.020 26 r_work: 0.14122 shift mean: 0.002 shift max: 0.012 27 r_work: 0.14112 shift mean: 0.002 shift max: 0.018 28 r_work: 0.14105 shift mean: 0.002 shift max: 0.016 29 r_work: 0.14097 shift mean: 0.002 shift max: 0.018 30 r_work: 0.14090 shift mean: 0.002 shift max: 0.022 31 r_work: 0.14084 shift mean: 0.002 shift max: 0.020 32 r_work: 0.14078 shift mean: 0.002 shift max: 0.021 33 r_work: 0.14078 shift mean: 0.002 shift max: 0.029 34 r_work: 0.14075 shift mean: 0.001 shift max: 0.013 35 r_work: 0.14071 shift mean: 0.001 shift max: 0.016 36 r_work: 0.14067 shift mean: 0.001 shift max: 0.019 37 r_work: 0.14062 shift mean: 0.001 shift max: 0.019 38 r_work: 0.14058 shift mean: 0.001 shift max: 0.017 39 r_work: 0.14053 shift mean: 0.001 shift max: 0.015 40 r_work: 0.14052 shift mean: 0.001 shift max: 0.014 41 r_work: 0.14047 shift mean: 0.001 shift max: 0.020 42 r_work: 0.14046 shift mean: 0.001 shift max: 0.011 43 r_work: 0.14045 shift mean: 0.001 shift max: 0.014 44 r_work: 0.14043 shift mean: 0.001 shift max: 0.014 45 r_work: 0.14042 shift mean: 0.001 shift max: 0.016 46 r_work: 0.14040 shift mean: 0.001 shift max: 0.012 47 r_work: 0.14041 shift mean: 0.001 shift max: 0.012 48 r_work: 0.14039 shift mean: 0.001 shift max: 0.010 49 r_work: 0.14037 shift mean: 0.001 shift max: 0.010 50 r_work: 0.14036 shift mean: 0.001 shift max: 0.010 51 r_work: 0.14034 shift mean: 0.001 shift max: 0.009 52 r_work: 0.14032 shift mean: 0.001 shift max: 0.009 53 r_work: 0.14031 shift mean: 0.001 shift max: 0.008 54 r_work: 0.14028 shift mean: 0.001 shift max: 0.009 55 r_work: 0.14027 shift mean: 0.001 shift max: 0.008 56 r_work: 0.14025 shift mean: 0.001 shift max: 0.007 57 r_work: 0.14021 shift mean: 0.001 shift max: 0.006 58 r_work: 0.14020 shift mean: 0.001 shift max: 0.005 59 r_work: 0.14018 shift mean: 0.001 shift max: 0.004 60 r_work: 0.14015 shift mean: 0.001 shift max: 0.005 61 r_work: 0.14013 shift mean: 0.001 shift max: 0.005 62 r_work: 0.14012 shift mean: 0.001 shift max: 0.005 63 r_work: 0.14010 shift mean: 0.001 shift max: 0.005 64 r_work: 0.14008 shift mean: 0.001 shift max: 0.006 65 r_work: 0.14007 shift mean: 0.001 shift max: 0.006 66 r_work: 0.14005 shift mean: 0.001 shift max: 0.007 67 r_work: 0.14005 shift mean: 0.001 shift max: 0.005 68 r_work: 0.14003 shift mean: 0.001 shift max: 0.006 69 r_work: 0.14002 shift mean: 0.001 shift max: 0.005 70 r_work: 0.14001 shift mean: 0.001 shift max: 0.006 71 r_work: 0.14000 shift mean: 0.001 shift max: 0.006 72 r_work: 0.14001 shift mean: 0.001 shift max: 0.007 73 r_work: 0.13999 shift mean: 0.001 shift max: 0.007 74 r_work: 0.14000 shift mean: 0.001 shift max: 0.008 75 r_work: 0.13998 shift mean: 0.001 shift max: 0.008 76 r_work: 0.13998 shift mean: 0.001 shift max: 0.006 77 r_work: 0.13999 shift mean: 0.001 shift max: 0.009 78 r_work: 0.13999 shift mean: 0.001 shift max: 0.006 79 r_work: 0.13999 shift mean: 0.001 shift max: 0.007 80 r_work: 0.13999 shift mean: 0.001 shift max: 0.006 81 r_work: 0.14000 shift mean: 0.001 shift max: 0.005 82 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 83 r_work: 0.13999 shift mean: 0.001 shift max: 0.005 84 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 85 r_work: 0.14000 shift mean: 0.001 shift max: 0.005 86 r_work: 0.14001 shift mean: 0.001 shift max: 0.005 87 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 88 r_work: 0.14001 shift mean: 0.001 shift max: 0.005 89 r_work: 0.14001 shift mean: 0.001 shift max: 0.004 90 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 91 r_work: 0.14001 shift mean: 0.001 shift max: 0.004 92 r_work: 0.14001 shift mean: 0.001 shift max: 0.003 93 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 94 r_work: 0.14000 shift mean: 0.001 shift max: 0.003 95 r_work: 0.14000 shift mean: 0.001 shift max: 0.006 96 r_work: 0.14000 shift mean: 0.001 shift max: 0.004 97 r_work: 0.13999 shift mean: 0.001 shift max: 0.006 98 r_work: 0.13999 shift mean: 0.001 shift max: 0.005 99 r_work: 0.13999 shift mean: 0.001 shift max: 0.005 100 r_work: 0.13999 shift mean: 0.001 shift max: 0.005 101 3: Rw: 0.1400 Rf: 0.1566 Rf-Rw: 0.0166 bond: 0.044 angle: 2.04 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.085 0.014 rws(prev): 3.375 rws: 3.375 n_fev: 101 3: Rw: 0.1400 Rf: 0.1566 Rf-Rw: 0.0166 bond: 0.044 angle: 2.04 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.085 0.014 rws(prev): 3.375 rws: 5.062 n_fev: 101 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.14783 shift mean: 0.025 shift max: 0.087 2 r_work: 0.14674 shift mean: 0.004 shift max: 0.057 3 r_work: 0.14661 shift mean: 0.000 shift max: 0.004 4 r_work: 0.14661 shift mean: 0.000 shift max: 0.000 5 r_work: 0.14625 shift mean: 0.001 shift max: 0.008 6 r_work: 0.14575 shift mean: 0.002 shift max: 0.013 7 r_work: 0.14525 shift mean: 0.002 shift max: 0.015 8 r_work: 0.14467 shift mean: 0.003 shift max: 0.014 9 r_work: 0.14422 shift mean: 0.003 shift max: 0.014 10 r_work: 0.14386 shift mean: 0.003 shift max: 0.009 11 r_work: 0.14356 shift mean: 0.003 shift max: 0.008 12 r_work: 0.14332 shift mean: 0.003 shift max: 0.011 13 r_work: 0.14318 shift mean: 0.003 shift max: 0.006 14 r_work: 0.14299 shift mean: 0.004 shift max: 0.015 15 r_work: 0.14288 shift mean: 0.002 shift max: 0.007 16 r_work: 0.14274 shift mean: 0.003 shift max: 0.013 17 r_work: 0.14259 shift mean: 0.003 shift max: 0.008 18 r_work: 0.14238 shift mean: 0.003 shift max: 0.010 19 r_work: 0.14221 shift mean: 0.003 shift max: 0.011 20 r_work: 0.14209 shift mean: 0.003 shift max: 0.012 21 r_work: 0.14202 shift mean: 0.002 shift max: 0.010 22 r_work: 0.14194 shift mean: 0.002 shift max: 0.010 23 r_work: 0.14190 shift mean: 0.002 shift max: 0.010 24 r_work: 0.14192 shift mean: 0.003 shift max: 0.021 25 r_work: 0.14186 shift mean: 0.002 shift max: 0.008 26 r_work: 0.14180 shift mean: 0.002 shift max: 0.010 27 r_work: 0.14173 shift mean: 0.002 shift max: 0.012 28 r_work: 0.14168 shift mean: 0.002 shift max: 0.011 29 r_work: 0.14163 shift mean: 0.001 shift max: 0.011 30 r_work: 0.14159 shift mean: 0.001 shift max: 0.010 31 r_work: 0.14156 shift mean: 0.001 shift max: 0.010 32 r_work: 0.14153 shift mean: 0.001 shift max: 0.011 33 r_work: 0.14150 shift mean: 0.001 shift max: 0.010 34 r_work: 0.14146 shift mean: 0.001 shift max: 0.014 35 r_work: 0.14141 shift mean: 0.001 shift max: 0.013 36 r_work: 0.14135 shift mean: 0.001 shift max: 0.015 37 r_work: 0.14129 shift mean: 0.001 shift max: 0.015 38 r_work: 0.14124 shift mean: 0.001 shift max: 0.019 39 r_work: 0.14119 shift mean: 0.001 shift max: 0.018 40 r_work: 0.14113 shift mean: 0.001 shift max: 0.020 41 r_work: 0.14108 shift mean: 0.001 shift max: 0.019 42 r_work: 0.14102 shift mean: 0.001 shift max: 0.021 43 r_work: 0.14097 shift mean: 0.001 shift max: 0.023 44 r_work: 0.14090 shift mean: 0.001 shift max: 0.025 45 r_work: 0.14087 shift mean: 0.001 shift max: 0.023 46 r_work: 0.14083 shift mean: 0.001 shift max: 0.025 47 r_work: 0.14078 shift mean: 0.001 shift max: 0.022 48 r_work: 0.14076 shift mean: 0.001 shift max: 0.028 49 r_work: 0.14072 shift mean: 0.001 shift max: 0.025 50 r_work: 0.14070 shift mean: 0.001 shift max: 0.025 51 r_work: 0.14067 shift mean: 0.001 shift max: 0.018 52 r_work: 0.14066 shift mean: 0.001 shift max: 0.018 53 r_work: 0.14064 shift mean: 0.001 shift max: 0.015 54 r_work: 0.14065 shift mean: 0.001 shift max: 0.014 55 r_work: 0.14063 shift mean: 0.001 shift max: 0.011 56 r_work: 0.14061 shift mean: 0.001 shift max: 0.009 57 r_work: 0.14060 shift mean: 0.001 shift max: 0.006 58 r_work: 0.14059 shift mean: 0.001 shift max: 0.005 59 r_work: 0.14059 shift mean: 0.001 shift max: 0.005 60 r_work: 0.14057 shift mean: 0.001 shift max: 0.005 61 r_work: 0.14056 shift mean: 0.001 shift max: 0.005 62 r_work: 0.14055 shift mean: 0.001 shift max: 0.006 63 r_work: 0.14055 shift mean: 0.001 shift max: 0.004 64 r_work: 0.14054 shift mean: 0.001 shift max: 0.006 65 r_work: 0.14054 shift mean: 0.001 shift max: 0.005 66 r_work: 0.14051 shift mean: 0.001 shift max: 0.006 67 r_work: 0.14051 shift mean: 0.001 shift max: 0.006 68 r_work: 0.14050 shift mean: 0.001 shift max: 0.007 69 r_work: 0.14049 shift mean: 0.001 shift max: 0.008 70 r_work: 0.14047 shift mean: 0.001 shift max: 0.009 71 r_work: 0.14047 shift mean: 0.001 shift max: 0.010 72 r_work: 0.14046 shift mean: 0.001 shift max: 0.009 73 r_work: 0.14045 shift mean: 0.001 shift max: 0.009 74 r_work: 0.14045 shift mean: 0.001 shift max: 0.008 75 r_work: 0.14045 shift mean: 0.001 shift max: 0.008 76 r_work: 0.14044 shift mean: 0.001 shift max: 0.007 77 r_work: 0.14043 shift mean: 0.001 shift max: 0.008 78 r_work: 0.14045 shift mean: 0.001 shift max: 0.006 79 r_work: 0.14045 shift mean: 0.001 shift max: 0.006 80 r_work: 0.14044 shift mean: 0.001 shift max: 0.005 81 r_work: 0.14045 shift mean: 0.001 shift max: 0.004 82 r_work: 0.14045 shift mean: 0.001 shift max: 0.004 83 r_work: 0.14045 shift mean: 0.001 shift max: 0.004 84 r_work: 0.14045 shift mean: 0.001 shift max: 0.004 85 r_work: 0.14045 shift mean: 0.001 shift max: 0.004 86 r_work: 0.14046 shift mean: 0.001 shift max: 0.005 87 r_work: 0.14046 shift mean: 0.001 shift max: 0.005 88 r_work: 0.14048 shift mean: 0.001 shift max: 0.005 89 r_work: 0.14050 shift mean: 0.001 shift max: 0.007 90 r_work: 0.14050 shift mean: 0.001 shift max: 0.005 91 r_work: 0.14051 shift mean: 0.001 shift max: 0.007 92 r_work: 0.14052 shift mean: 0.001 shift max: 0.006 93 r_work: 0.14054 shift mean: 0.001 shift max: 0.007 94 r_work: 0.14055 shift mean: 0.001 shift max: 0.006 95 r_work: 0.14057 shift mean: 0.001 shift max: 0.008 96 r_work: 0.14058 shift mean: 0.001 shift max: 0.006 97 r_work: 0.14060 shift mean: 0.001 shift max: 0.007 98 r_work: 0.14062 shift mean: 0.001 shift max: 0.006 99 r_work: 0.14064 shift mean: 0.001 shift max: 0.007 100 r_work: 0.14066 shift mean: 0.001 shift max: 0.005 101 r_work: 0.14068 shift mean: 0.001 shift max: 0.007 102 4: Rw: 0.1407 Rf: 0.1575 Rf-Rw: 0.0168 bond: 0.043 angle: 2.00 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.091 0.015 rws(prev): 5.062 rws: 5.062 n_fev: 102 4: Rw: 0.1407 Rf: 0.1575 Rf-Rw: 0.0168 bond: 0.043 angle: 2.00 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.091 0.015 rws(prev): 5.062 rws: 7.594 n_fev: 102 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.14678 shift mean: 0.025 shift max: 0.068 2 r_work: 0.14722 shift mean: 0.005 shift max: 0.087 3 r_work: 0.14727 shift mean: 0.001 shift max: 0.005 4 r_work: 0.14717 shift mean: 0.002 shift max: 0.009 5 r_work: 0.14685 shift mean: 0.003 shift max: 0.009 6 r_work: 0.14636 shift mean: 0.003 shift max: 0.008 7 r_work: 0.14581 shift mean: 0.003 shift max: 0.008 8 r_work: 0.14523 shift mean: 0.004 shift max: 0.012 9 r_work: 0.14474 shift mean: 0.004 shift max: 0.010 10 r_work: 0.14441 shift mean: 0.003 shift max: 0.010 11 r_work: 0.14400 shift mean: 0.004 shift max: 0.013 12 r_work: 0.14372 shift mean: 0.003 shift max: 0.010 13 r_work: 0.14357 shift mean: 0.004 shift max: 0.009 14 r_work: 0.14333 shift mean: 0.003 shift max: 0.009 15 r_work: 0.14312 shift mean: 0.003 shift max: 0.009 16 r_work: 0.14298 shift mean: 0.003 shift max: 0.009 17 r_work: 0.14284 shift mean: 0.003 shift max: 0.011 18 r_work: 0.14274 shift mean: 0.003 shift max: 0.007 19 r_work: 0.14271 shift mean: 0.003 shift max: 0.007 20 r_work: 0.14260 shift mean: 0.003 shift max: 0.007 21 r_work: 0.14256 shift mean: 0.002 shift max: 0.006 22 r_work: 0.14250 shift mean: 0.002 shift max: 0.007 23 r_work: 0.14247 shift mean: 0.002 shift max: 0.006 24 r_work: 0.14245 shift mean: 0.002 shift max: 0.009 25 r_work: 0.14243 shift mean: 0.001 shift max: 0.004 26 r_work: 0.14236 shift mean: 0.001 shift max: 0.006 27 r_work: 0.14231 shift mean: 0.001 shift max: 0.006 28 r_work: 0.14228 shift mean: 0.001 shift max: 0.006 29 r_work: 0.14223 shift mean: 0.001 shift max: 0.007 30 r_work: 0.14218 shift mean: 0.001 shift max: 0.007 31 r_work: 0.14215 shift mean: 0.001 shift max: 0.007 32 r_work: 0.14214 shift mean: 0.002 shift max: 0.012 33 r_work: 0.14213 shift mean: 0.001 shift max: 0.005 34 r_work: 0.14206 shift mean: 0.001 shift max: 0.009 35 r_work: 0.14203 shift mean: 0.001 shift max: 0.007 36 r_work: 0.14199 shift mean: 0.001 shift max: 0.009 37 r_work: 0.14195 shift mean: 0.001 shift max: 0.012 38 r_work: 0.14191 shift mean: 0.001 shift max: 0.010 39 r_work: 0.14187 shift mean: 0.001 shift max: 0.011 40 r_work: 0.14186 shift mean: 0.001 shift max: 0.014 41 r_work: 0.14184 shift mean: 0.001 shift max: 0.009 42 r_work: 0.14180 shift mean: 0.002 shift max: 0.017 43 r_work: 0.14176 shift mean: 0.001 shift max: 0.012 44 r_work: 0.14172 shift mean: 0.002 shift max: 0.016 45 r_work: 0.14166 shift mean: 0.001 shift max: 0.015 46 r_work: 0.14162 shift mean: 0.001 shift max: 0.016 47 r_work: 0.14157 shift mean: 0.001 shift max: 0.016 48 r_work: 0.14153 shift mean: 0.002 shift max: 0.020 49 r_work: 0.14150 shift mean: 0.001 shift max: 0.014 50 r_work: 0.14140 shift mean: 0.002 shift max: 0.021 51 r_work: 0.14138 shift mean: 0.001 shift max: 0.013 52 r_work: 0.14134 shift mean: 0.001 shift max: 0.016 53 r_work: 0.14130 shift mean: 0.002 shift max: 0.023 54 r_work: 0.14127 shift mean: 0.001 shift max: 0.015 55 r_work: 0.14127 shift mean: 0.001 shift max: 0.017 56 r_work: 0.14124 shift mean: 0.001 shift max: 0.014 57 r_work: 0.14122 shift mean: 0.001 shift max: 0.018 58 r_work: 0.14122 shift mean: 0.001 shift max: 0.019 59 r_work: 0.14122 shift mean: 0.001 shift max: 0.017 60 r_work: 0.14120 shift mean: 0.002 shift max: 0.025 61 r_work: 0.14122 shift mean: 0.001 shift max: 0.021 62 r_work: 0.14123 shift mean: 0.001 shift max: 0.018 63 r_work: 0.14125 shift mean: 0.001 shift max: 0.019 64 r_work: 0.14125 shift mean: 0.001 shift max: 0.013 65 r_work: 0.14127 shift mean: 0.001 shift max: 0.016 66 r_work: 0.14129 shift mean: 0.001 shift max: 0.011 67 r_work: 0.14131 shift mean: 0.001 shift max: 0.013 68 r_work: 0.14131 shift mean: 0.001 shift max: 0.008 69 r_work: 0.14133 shift mean: 0.001 shift max: 0.007 70 r_work: 0.14136 shift mean: 0.001 shift max: 0.006 71 r_work: 0.14137 shift mean: 0.001 shift max: 0.006 72 r_work: 0.14138 shift mean: 0.001 shift max: 0.006 73 r_work: 0.14139 shift mean: 0.001 shift max: 0.006 74 r_work: 0.14141 shift mean: 0.001 shift max: 0.006 75 r_work: 0.14142 shift mean: 0.001 shift max: 0.008 76 r_work: 0.14143 shift mean: 0.001 shift max: 0.006 77 r_work: 0.14144 shift mean: 0.001 shift max: 0.008 78 r_work: 0.14145 shift mean: 0.001 shift max: 0.006 79 r_work: 0.14146 shift mean: 0.001 shift max: 0.008 80 r_work: 0.14146 shift mean: 0.001 shift max: 0.006 81 r_work: 0.14147 shift mean: 0.001 shift max: 0.009 82 r_work: 0.14148 shift mean: 0.001 shift max: 0.008 83 r_work: 0.14149 shift mean: 0.001 shift max: 0.008 84 r_work: 0.14149 shift mean: 0.001 shift max: 0.011 85 r_work: 0.14150 shift mean: 0.001 shift max: 0.008 86 r_work: 0.14151 shift mean: 0.001 shift max: 0.010 87 r_work: 0.14152 shift mean: 0.001 shift max: 0.010 88 r_work: 0.14152 shift mean: 0.001 shift max: 0.008 89 r_work: 0.14153 shift mean: 0.001 shift max: 0.008 90 r_work: 0.14154 shift mean: 0.001 shift max: 0.007 91 r_work: 0.14154 shift mean: 0.001 shift max: 0.007 92 r_work: 0.14155 shift mean: 0.001 shift max: 0.007 93 r_work: 0.14156 shift mean: 0.001 shift max: 0.005 94 r_work: 0.14157 shift mean: 0.001 shift max: 0.007 95 r_work: 0.14158 shift mean: 0.001 shift max: 0.005 96 r_work: 0.14159 shift mean: 0.001 shift max: 0.007 97 r_work: 0.14159 shift mean: 0.001 shift max: 0.006 98 r_work: 0.14160 shift mean: 0.001 shift max: 0.006 99 r_work: 0.14158 shift mean: 0.001 shift max: 0.007 100 r_work: 0.14159 shift mean: 0.001 shift max: 0.005 101 5: Rw: 0.1416 Rf: 0.1581 Rf-Rw: 0.0165 bond: 0.038 angle: 1.91 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.34 cb: 0.00 shift start/prev: 0.099 0.017 rws(prev): 7.594 rws: 7.594 n_fev: 101 5: Rw: 0.1416 Rf: 0.1581 Rf-Rw: 0.0165 bond: 0.038 angle: 1.91 clash: 3.2 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.34 cb: 0.00 shift start/prev: 0.099 0.017 rws(prev): 7.594 rws: 11.391 n_fev: 101 (NEXT) r_work: 0.14301 shift mean: 0.000 shift max: 0.000 1 r_work: 0.14645 shift mean: 0.025 shift max: 0.068 2 r_work: 0.14739 shift mean: 0.005 shift max: 0.084 3 r_work: 0.14757 shift mean: 0.002 shift max: 0.006 4 r_work: 0.14716 shift mean: 0.003 shift max: 0.009 5 r_work: 0.14656 shift mean: 0.004 shift max: 0.014 6 r_work: 0.14592 shift mean: 0.004 shift max: 0.012 7 r_work: 0.14544 shift mean: 0.004 shift max: 0.013 8 r_work: 0.14511 shift mean: 0.004 shift max: 0.013 9 r_work: 0.14476 shift mean: 0.004 shift max: 0.013 10 r_work: 0.14449 shift mean: 0.004 shift max: 0.011 11 r_work: 0.14425 shift mean: 0.004 shift max: 0.009 12 r_work: 0.14411 shift mean: 0.005 shift max: 0.024 13 r_work: 0.14394 shift mean: 0.003 shift max: 0.007 14 r_work: 0.14371 shift mean: 0.003 shift max: 0.008 15 r_work: 0.14347 shift mean: 0.004 shift max: 0.013 16 r_work: 0.14329 shift mean: 0.003 shift max: 0.007 17 r_work: 0.14322 shift mean: 0.003 shift max: 0.007 18 r_work: 0.14314 shift mean: 0.003 shift max: 0.009 19 r_work: 0.14310 shift mean: 0.002 shift max: 0.006 20 r_work: 0.14310 shift mean: 0.002 shift max: 0.009 21 r_work: 0.14309 shift mean: 0.001 shift max: 0.005 22 r_work: 0.14308 shift mean: 0.002 shift max: 0.009 23 r_work: 0.14305 shift mean: 0.001 shift max: 0.005 24 r_work: 0.14303 shift mean: 0.001 shift max: 0.005 25 r_work: 0.14301 shift mean: 0.002 shift max: 0.007 26 r_work: 0.14297 shift mean: 0.001 shift max: 0.006 27 r_work: 0.14297 shift mean: 0.001 shift max: 0.007 28 r_work: 0.14295 shift mean: 0.001 shift max: 0.007 29 r_work: 0.14294 shift mean: 0.002 shift max: 0.009 30 r_work: 0.14294 shift mean: 0.001 shift max: 0.007 31 r_work: 0.14298 shift mean: 0.002 shift max: 0.010 32 r_work: 0.14299 shift mean: 0.001 shift max: 0.008 33 r_work: 0.14301 shift mean: 0.002 shift max: 0.011 34 r_work: 0.14302 shift mean: 0.002 shift max: 0.008 35 r_work: 0.14304 shift mean: 0.002 shift max: 0.011 36 r_work: 0.14308 shift mean: 0.002 shift max: 0.012 37 r_work: 0.14309 shift mean: 0.002 shift max: 0.010 38 r_work: 0.14315 shift mean: 0.002 shift max: 0.013 39 r_work: 0.14317 shift mean: 0.001 shift max: 0.008 40 r_work: 0.14315 shift mean: 0.002 shift max: 0.011 41 r_work: 0.14316 shift mean: 0.002 shift max: 0.011 42 r_work: 0.14316 shift mean: 0.002 shift max: 0.011 43 r_work: 0.14316 shift mean: 0.002 shift max: 0.009 44 r_work: 0.14317 shift mean: 0.002 shift max: 0.009 45 r_work: 0.14317 shift mean: 0.002 shift max: 0.009 46 r_work: 0.14317 shift mean: 0.002 shift max: 0.009 47 r_work: 0.14317 shift mean: 0.001 shift max: 0.007 48 r_work: 0.14321 shift mean: 0.002 shift max: 0.010 49 r_work: 0.14322 shift mean: 0.001 shift max: 0.007 50 r_work: 0.14321 shift mean: 0.002 shift max: 0.009 51 r_work: 0.14321 shift mean: 0.002 shift max: 0.009 52 r_work: 0.14323 shift mean: 0.002 shift max: 0.010 53 r_work: 0.14323 shift mean: 0.001 shift max: 0.008 54 r_work: 0.14326 shift mean: 0.002 shift max: 0.012 55 r_work: 0.14326 shift mean: 0.001 shift max: 0.006 56 r_work: 0.14326 shift mean: 0.001 shift max: 0.007 57 r_work: 0.14326 shift mean: 0.001 shift max: 0.010 58 r_work: 0.14328 shift mean: 0.001 shift max: 0.009 59 r_work: 0.14329 shift mean: 0.001 shift max: 0.008 60 r_work: 0.14328 shift mean: 0.001 shift max: 0.008 61 r_work: 0.14330 shift mean: 0.001 shift max: 0.009 62 r_work: 0.14332 shift mean: 0.001 shift max: 0.008 63 r_work: 0.14333 shift mean: 0.001 shift max: 0.011 64 r_work: 0.14334 shift mean: 0.001 shift max: 0.008 65 r_work: 0.14338 shift mean: 0.002 shift max: 0.013 66 r_work: 0.14339 shift mean: 0.001 shift max: 0.008 67 r_work: 0.14339 shift mean: 0.001 shift max: 0.010 68 r_work: 0.14341 shift mean: 0.001 shift max: 0.009 69 r_work: 0.14340 shift mean: 0.001 shift max: 0.009 70 r_work: 0.14340 shift mean: 0.001 shift max: 0.008 71 r_work: 0.14343 shift mean: 0.001 shift max: 0.010 72 r_work: 0.14344 shift mean: 0.001 shift max: 0.006 73 r_work: 0.14345 shift mean: 0.001 shift max: 0.008 74 r_work: 0.14347 shift mean: 0.001 shift max: 0.011 75 r_work: 0.14350 shift mean: 0.002 shift max: 0.013 76 r_work: 0.14352 shift mean: 0.001 shift max: 0.008 77 r_work: 0.14353 shift mean: 0.001 shift max: 0.011 78 r_work: 0.14355 shift mean: 0.001 shift max: 0.008 79 r_work: 0.14356 shift mean: 0.001 shift max: 0.011 80 r_work: 0.14357 shift mean: 0.001 shift max: 0.009 81 r_work: 0.14358 shift mean: 0.001 shift max: 0.011 82 r_work: 0.14361 shift mean: 0.002 shift max: 0.012 83 r_work: 0.14363 shift mean: 0.001 shift max: 0.012 84 r_work: 0.14364 shift mean: 0.001 shift max: 0.010 85 r_work: 0.14366 shift mean: 0.001 shift max: 0.009 86 r_work: 0.14366 shift mean: 0.001 shift max: 0.011 87 r_work: 0.14367 shift mean: 0.001 shift max: 0.012 88 r_work: 0.14368 shift mean: 0.001 shift max: 0.011 89 r_work: 0.14368 shift mean: 0.001 shift max: 0.010 90 r_work: 0.14368 shift mean: 0.001 shift max: 0.013 91 r_work: 0.14369 shift mean: 0.001 shift max: 0.009 92 r_work: 0.14372 shift mean: 0.001 shift max: 0.013 93 r_work: 0.14372 shift mean: 0.001 shift max: 0.008 94 r_work: 0.14372 shift mean: 0.001 shift max: 0.011 95 r_work: 0.14371 shift mean: 0.001 shift max: 0.012 96 r_work: 0.14372 shift mean: 0.001 shift max: 0.009 97 r_work: 0.14371 shift mean: 0.001 shift max: 0.013 98 r_work: 0.14372 shift mean: 0.001 shift max: 0.011 99 r_work: 0.14372 shift mean: 0.001 shift max: 0.011 100 r_work: 0.14373 shift mean: 0.001 shift max: 0.012 101 6: Rw: 0.1437 Rf: 0.1592 Rf-Rw: 0.0155 bond: 0.023 angle: 1.79 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.41 cb: 0.00 shift start/prev: 0.110 0.025 rws(prev): 11.391 rws: 11.391 n_fev: 101 Optimal weight found. Stopping weight search. Best Rfree from above: 0.1437 Best restraints scale: 11.391 Best Rwork, Rfree (at refinement start): 0.1435 0.1599 At refinement start Rw: 0.1435 Rf: 0.1599 Rf-Rw: 0.0164 bond: 0.023 angle: 1.79 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.41 cb: 0.00 shift start/prev: 0.110 0.000 Refinement: r_work: 0.14350 shift mean: 0.000 shift max: 0.000 1 r_work: 0.17516 shift mean: 0.021 shift max: 0.200 2 r_work: 0.17516 shift mean: 0.000 shift max: 0.000 3 r_work: 0.16541 shift mean: 0.004 shift max: 0.038 4 r_work: 0.15607 shift mean: 0.004 shift max: 0.044 5 r_work: 0.15134 shift mean: 0.002 shift max: 0.026 6 r_work: 0.14831 shift mean: 0.002 shift max: 0.021 7 r_work: 0.14654 shift mean: 0.001 shift max: 0.015 8 r_work: 0.14545 shift mean: 0.001 shift max: 0.011 9 r_work: 0.14470 shift mean: 0.001 shift max: 0.009 10 r_work: 0.14425 shift mean: 0.001 shift max: 0.007 11 r_work: 0.14394 shift mean: 0.000 shift max: 0.006 12 r_work: 0.14375 shift mean: 0.000 shift max: 0.005 13 r_work: 0.14363 shift mean: 0.000 shift max: 0.004 14 r_work: 0.14355 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14349 shift mean: 0.000 shift max: 0.003 16 r_work: 0.14346 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14344 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14343 shift mean: 0.000 shift max: 0.002 19 r_work: 0.14342 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14341 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14339 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14339 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14339 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14339 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14339 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14338 shift mean: 0.000 shift max: 0.002 27 r_work: 0.14338 shift mean: 0.000 shift max: 0.001 28 r_work: 0.14336 shift mean: 0.000 shift max: 0.002 29 r_work: 0.14336 shift mean: 0.000 shift max: 0.002 30 r_work: 0.14336 shift mean: 0.001 shift max: 0.004 31 r_work: 0.14335 shift mean: 0.001 shift max: 0.004 32 r_work: 0.14335 shift mean: 0.001 shift max: 0.005 33 r_work: 0.14332 shift mean: 0.001 shift max: 0.007 34 r_work: 0.14332 shift mean: 0.001 shift max: 0.008 35 r_work: 0.14329 shift mean: 0.001 shift max: 0.009 36 r_work: 0.14327 shift mean: 0.001 shift max: 0.012 37 r_work: 0.14325 shift mean: 0.001 shift max: 0.010 38 r_work: 0.14322 shift mean: 0.002 shift max: 0.013 39 r_work: 0.14320 shift mean: 0.001 shift max: 0.008 40 r_work: 0.14318 shift mean: 0.001 shift max: 0.012 41 r_work: 0.14316 shift mean: 0.001 shift max: 0.009 42 r_work: 0.14314 shift mean: 0.001 shift max: 0.010 43 r_work: 0.14312 shift mean: 0.001 shift max: 0.008 44 r_work: 0.14311 shift mean: 0.001 shift max: 0.008 45 r_work: 0.14310 shift mean: 0.001 shift max: 0.009 46 r_work: 0.14309 shift mean: 0.001 shift max: 0.006 47 r_work: 0.14308 shift mean: 0.001 shift max: 0.008 48 r_work: 0.14306 shift mean: 0.001 shift max: 0.009 49 r_work: 0.14305 shift mean: 0.001 shift max: 0.007 50 r_work: 0.14304 shift mean: 0.001 shift max: 0.009 51 r_work: 0.14304 shift mean: 0.001 shift max: 0.008 52 0: Rw: 0.1430 Rf: 0.1603 Rf-Rw: 0.0173 bond: 0.030 angle: 1.83 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.43 cb: 0.00 shift start/prev: 0.116 0.023 n_fev: 52 r_work: 0.14304 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16720 shift mean: 0.016 shift max: 0.200 2 r_work: 0.16720 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15971 shift mean: 0.003 shift max: 0.039 4 r_work: 0.15255 shift mean: 0.003 shift max: 0.049 5 r_work: 0.14891 shift mean: 0.002 shift max: 0.027 6 r_work: 0.14674 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14540 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14452 shift mean: 0.001 shift max: 0.010 9 r_work: 0.14400 shift mean: 0.001 shift max: 0.008 10 r_work: 0.14364 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14342 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14327 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14318 shift mean: 0.000 shift max: 0.003 14 r_work: 0.14310 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14307 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14304 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14303 shift mean: 0.000 shift max: 0.001 18 r_work: 0.14302 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14302 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14301 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14300 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14300 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14300 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14300 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14299 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14299 shift mean: 0.000 shift max: 0.001 27 r_work: 0.14299 shift mean: 0.000 shift max: 0.001 28 r_work: 0.14300 shift mean: 0.000 shift max: 0.001 29 r_work: 0.14300 shift mean: 0.000 shift max: 0.002 30 r_work: 0.14301 shift mean: 0.000 shift max: 0.002 31 r_work: 0.14302 shift mean: 0.000 shift max: 0.003 32 r_work: 0.14304 shift mean: 0.001 shift max: 0.004 33 r_work: 0.14304 shift mean: 0.001 shift max: 0.005 34 r_work: 0.14305 shift mean: 0.001 shift max: 0.005 35 r_work: 0.14307 shift mean: 0.001 shift max: 0.007 36 r_work: 0.14308 shift mean: 0.001 shift max: 0.007 37 r_work: 0.14309 shift mean: 0.001 shift max: 0.008 38 r_work: 0.14309 shift mean: 0.001 shift max: 0.009 39 r_work: 0.14311 shift mean: 0.001 shift max: 0.007 40 r_work: 0.14312 shift mean: 0.001 shift max: 0.007 41 r_work: 0.14313 shift mean: 0.001 shift max: 0.006 42 r_work: 0.14314 shift mean: 0.001 shift max: 0.006 43 r_work: 0.14315 shift mean: 0.001 shift max: 0.007 44 r_work: 0.14316 shift mean: 0.000 shift max: 0.005 45 r_work: 0.14315 shift mean: 0.001 shift max: 0.007 46 r_work: 0.14315 shift mean: 0.001 shift max: 0.006 47 r_work: 0.14316 shift mean: 0.001 shift max: 0.007 48 r_work: 0.14318 shift mean: 0.001 shift max: 0.007 49 r_work: 0.14318 shift mean: 0.001 shift max: 0.008 50 r_work: 0.14320 shift mean: 0.001 shift max: 0.010 51 r_work: 0.14321 shift mean: 0.001 shift max: 0.012 52 1: Rw: 0.1432 Rf: 0.1600 Rf-Rw: 0.0168 bond: 0.029 angle: 1.81 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.45 cb: 0.00 shift start/prev: 0.123 0.017 n_fev: 52 r_work: 0.14321 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16382 shift mean: 0.015 shift max: 0.200 2 r_work: 0.16382 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15727 shift mean: 0.003 shift max: 0.039 4 r_work: 0.15139 shift mean: 0.003 shift max: 0.048 5 r_work: 0.14814 shift mean: 0.002 shift max: 0.025 6 r_work: 0.14625 shift mean: 0.001 shift max: 0.021 7 r_work: 0.14511 shift mean: 0.001 shift max: 0.014 8 r_work: 0.14440 shift mean: 0.001 shift max: 0.011 9 r_work: 0.14395 shift mean: 0.001 shift max: 0.008 10 r_work: 0.14365 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14347 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14337 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14329 shift mean: 0.000 shift max: 0.004 14 r_work: 0.14325 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14322 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14319 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14318 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14316 shift mean: 0.000 shift max: 0.000 24 r_work: 0.14315 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14315 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14314 shift mean: 0.000 shift max: 0.001 27 r_work: 0.14314 shift mean: 0.000 shift max: 0.002 28 r_work: 0.14313 shift mean: 0.000 shift max: 0.002 29 r_work: 0.14313 shift mean: 0.000 shift max: 0.003 30 r_work: 0.14314 shift mean: 0.000 shift max: 0.003 31 r_work: 0.14314 shift mean: 0.000 shift max: 0.004 32 r_work: 0.14313 shift mean: 0.001 shift max: 0.005 33 r_work: 0.14312 shift mean: 0.001 shift max: 0.008 34 r_work: 0.14312 shift mean: 0.001 shift max: 0.006 35 r_work: 0.14311 shift mean: 0.001 shift max: 0.011 36 r_work: 0.14310 shift mean: 0.001 shift max: 0.007 37 r_work: 0.14311 shift mean: 0.001 shift max: 0.010 38 r_work: 0.14310 shift mean: 0.001 shift max: 0.008 39 r_work: 0.14310 shift mean: 0.001 shift max: 0.009 40 r_work: 0.14310 shift mean: 0.001 shift max: 0.007 41 r_work: 0.14311 shift mean: 0.001 shift max: 0.009 42 r_work: 0.14311 shift mean: 0.000 shift max: 0.005 43 r_work: 0.14310 shift mean: 0.001 shift max: 0.007 44 r_work: 0.14311 shift mean: 0.001 shift max: 0.008 45 r_work: 0.14312 shift mean: 0.000 shift max: 0.006 46 r_work: 0.14312 shift mean: 0.000 shift max: 0.007 47 r_work: 0.14313 shift mean: 0.001 shift max: 0.009 48 r_work: 0.14314 shift mean: 0.001 shift max: 0.009 49 r_work: 0.14316 shift mean: 0.001 shift max: 0.013 50 r_work: 0.14317 shift mean: 0.001 shift max: 0.013 51 r_work: 0.14319 shift mean: 0.001 shift max: 0.017 52 2: Rw: 0.1432 Rf: 0.1598 Rf-Rw: 0.0167 bond: 0.030 angle: 1.83 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.41 cb: 0.00 shift start/prev: 0.128 0.016 n_fev: 52 r_work: 0.14319 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16525 shift mean: 0.018 shift max: 0.200 2 r_work: 0.16525 shift mean: 0.000 shift max: 0.000 3 r_work: 0.15813 shift mean: 0.003 shift max: 0.037 4 r_work: 0.15198 shift mean: 0.003 shift max: 0.041 5 r_work: 0.14840 shift mean: 0.002 shift max: 0.026 6 r_work: 0.14636 shift mean: 0.002 shift max: 0.020 7 r_work: 0.14515 shift mean: 0.001 shift max: 0.015 8 r_work: 0.14440 shift mean: 0.001 shift max: 0.011 9 r_work: 0.14395 shift mean: 0.001 shift max: 0.008 10 r_work: 0.14364 shift mean: 0.001 shift max: 0.007 11 r_work: 0.14347 shift mean: 0.000 shift max: 0.005 12 r_work: 0.14336 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14328 shift mean: 0.000 shift max: 0.004 14 r_work: 0.14323 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14320 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14318 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14317 shift mean: 0.000 shift max: 0.002 18 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 19 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14316 shift mean: 0.000 shift max: 0.000 25 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14316 shift mean: 0.000 shift max: 0.001 27 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 28 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 29 r_work: 0.14317 shift mean: 0.000 shift max: 0.001 30 r_work: 0.14318 shift mean: 0.000 shift max: 0.002 31 r_work: 0.14318 shift mean: 0.000 shift max: 0.003 32 r_work: 0.14318 shift mean: 0.000 shift max: 0.002 33 r_work: 0.14320 shift mean: 0.001 shift max: 0.005 34 r_work: 0.14321 shift mean: 0.001 shift max: 0.004 35 r_work: 0.14321 shift mean: 0.001 shift max: 0.006 36 r_work: 0.14322 shift mean: 0.001 shift max: 0.006 37 r_work: 0.14324 shift mean: 0.001 shift max: 0.006 38 r_work: 0.14324 shift mean: 0.001 shift max: 0.006 39 r_work: 0.14326 shift mean: 0.001 shift max: 0.006 40 r_work: 0.14326 shift mean: 0.001 shift max: 0.006 41 r_work: 0.14327 shift mean: 0.001 shift max: 0.005 42 r_work: 0.14329 shift mean: 0.001 shift max: 0.006 43 r_work: 0.14330 shift mean: 0.000 shift max: 0.004 44 r_work: 0.14331 shift mean: 0.001 shift max: 0.005 45 r_work: 0.14331 shift mean: 0.000 shift max: 0.004 46 r_work: 0.14333 shift mean: 0.001 shift max: 0.006 47 r_work: 0.14333 shift mean: 0.000 shift max: 0.004 48 r_work: 0.14334 shift mean: 0.001 shift max: 0.008 49 r_work: 0.14335 shift mean: 0.001 shift max: 0.006 50 r_work: 0.14335 shift mean: 0.001 shift max: 0.010 51 r_work: 0.14337 shift mean: 0.001 shift max: 0.011 52 3: Rw: 0.1434 Rf: 0.1601 Rf-Rw: 0.0167 bond: 0.030 angle: 1.82 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.47 cb: 0.00 shift start/prev: 0.133 0.014 n_fev: 52 r_work: 0.14337 shift mean: 0.000 shift max: 0.000 1 r_work: 0.16788 shift mean: 0.016 shift max: 0.200 2 r_work: 0.16788 shift mean: 0.000 shift max: 0.000 3 r_work: 0.16033 shift mean: 0.003 shift max: 0.039 4 r_work: 0.15321 shift mean: 0.003 shift max: 0.047 5 r_work: 0.14922 shift mean: 0.002 shift max: 0.028 6 r_work: 0.14706 shift mean: 0.001 shift max: 0.019 7 r_work: 0.14575 shift mean: 0.001 shift max: 0.013 8 r_work: 0.14491 shift mean: 0.001 shift max: 0.011 9 r_work: 0.14439 shift mean: 0.001 shift max: 0.008 10 r_work: 0.14403 shift mean: 0.000 shift max: 0.007 11 r_work: 0.14380 shift mean: 0.000 shift max: 0.006 12 r_work: 0.14365 shift mean: 0.000 shift max: 0.004 13 r_work: 0.14356 shift mean: 0.000 shift max: 0.003 14 r_work: 0.14349 shift mean: 0.000 shift max: 0.003 15 r_work: 0.14345 shift mean: 0.000 shift max: 0.002 16 r_work: 0.14341 shift mean: 0.000 shift max: 0.002 17 r_work: 0.14340 shift mean: 0.000 shift max: 0.001 18 r_work: 0.14338 shift mean: 0.000 shift max: 0.002 19 r_work: 0.14337 shift mean: 0.000 shift max: 0.001 20 r_work: 0.14336 shift mean: 0.000 shift max: 0.001 21 r_work: 0.14336 shift mean: 0.000 shift max: 0.001 22 r_work: 0.14335 shift mean: 0.000 shift max: 0.001 23 r_work: 0.14335 shift mean: 0.000 shift max: 0.001 24 r_work: 0.14334 shift mean: 0.000 shift max: 0.001 25 r_work: 0.14334 shift mean: 0.000 shift max: 0.001 26 r_work: 0.14333 shift mean: 0.000 shift max: 0.001 27 r_work: 0.14334 shift mean: 0.000 shift max: 0.001 28 r_work: 0.14333 shift mean: 0.000 shift max: 0.001 29 r_work: 0.14334 shift mean: 0.000 shift max: 0.001 30 r_work: 0.14334 shift mean: 0.000 shift max: 0.002 31 r_work: 0.14334 shift mean: 0.000 shift max: 0.001 32 r_work: 0.14335 shift mean: 0.000 shift max: 0.002 33 r_work: 0.14335 shift mean: 0.000 shift max: 0.002 34 r_work: 0.14335 shift mean: 0.000 shift max: 0.003 35 r_work: 0.14335 shift mean: 0.000 shift max: 0.004 36 r_work: 0.14335 shift mean: 0.000 shift max: 0.004 37 r_work: 0.14335 shift mean: 0.001 shift max: 0.005 38 r_work: 0.14336 shift mean: 0.001 shift max: 0.006 39 r_work: 0.14336 shift mean: 0.001 shift max: 0.005 40 r_work: 0.14335 shift mean: 0.001 shift max: 0.006 41 r_work: 0.14335 shift mean: 0.000 shift max: 0.005 42 r_work: 0.14335 shift mean: 0.001 shift max: 0.006 43 r_work: 0.14335 shift mean: 0.000 shift max: 0.005 44 r_work: 0.14335 shift mean: 0.001 shift max: 0.006 45 r_work: 0.14334 shift mean: 0.000 shift max: 0.004 46 r_work: 0.14336 shift mean: 0.000 shift max: 0.004 47 r_work: 0.14335 shift mean: 0.000 shift max: 0.005 48 r_work: 0.14335 shift mean: 0.000 shift max: 0.004 49 r_work: 0.14337 shift mean: 0.000 shift max: 0.006 50 r_work: 0.14337 shift mean: 0.000 shift max: 0.005 51 r_work: 0.14337 shift mean: 0.000 shift max: 0.007 52 4: Rw: 0.1434 Rf: 0.1599 Rf-Rw: 0.0166 bond: 0.030 angle: 1.83 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.42 cb: 0.00 shift start/prev: 0.135 0.010 n_fev: 52 At refinement end: Rw: 0.1434 Rf: 0.1599 Rf-Rw: 0.0166 bond: 0.030 angle: 1.83 clash: 4.3 rota: 0.00 rama: f: 98.25 o: 0.00 Z: -1.42 cb: 0.00 shift start/prev: 0.135 0.010 Best Rwork, Rfree (after refinement): 0.1434 0.1599 See 2FMA_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 741.27 seconds wall clock time: 12 minutes 45.22 seconds (765.22 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)