Starting qr.refine on Tue May 21 00:24:43 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2etc/2etc.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2etc.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2etc/2etc.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2etc/2etc.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2etc.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2etc.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.4171 0.4170 0.4179 n_refl.: 11944 re-set all scales: r(all,work,free)=0.4171 0.4170 0.4179 n_refl.: 11944 remove outliers: r(all,work,free)=0.4137 0.4137 0.4143 n_refl.: 11936 bulk-solvent and scaling: r(all,work,free)=0.2430 0.2402 0.2684 n_refl.: 11936 remove outliers: r(all,work,free)=0.2430 0.2402 0.2684 n_refl.: 11936 Resolution Compl Nwork Nfree R_work kiso kani kmask 29.785-15.677 93.20 83 13 0.3321 767.229 704.219 1.939 1.042 0.379 15.606-12.533 99.01 92 8 0.2056 929.898 932.724 1.748 1.039 0.370 12.531-10.071 98.91 168 14 0.1818 993.335 997.292 1.751 1.035 0.370 10.061-8.090 99.71 322 26 0.1806 976.456 984.704 1.741 1.029 0.385 8.076-6.488 100.00 590 71 0.1919 678.522 665.446 1.616 1.021 0.390 6.485-5.210 100.00 1131 128 0.2420 507.337 485.753 1.442 1.009 0.390 5.208-4.183 99.96 2124 230 0.2086 607.871 586.808 1.500 0.992 0.350 4.182-3.358 99.96 4019 440 0.2576 483.525 456.064 1.650 0.966 0.158 3.358-3.102 99.68 2234 243 0.3106 322.106 289.732 1.568 0.941 0.100 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.5853 b_overall=1.9506 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2402 r_free=0.2684 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.01 max_angle_rmsd = 1.7 stop_one_found_first_good_weight = False max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 71": "OE1" <-> "OE2" Residue "B TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 199": "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: 7817 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 3938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 3938 Classifications: {'peptide': 252} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 240} Chain: "B" Number of atoms: 3879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 3879 Inner-chain residues flagged as termini: ['pdbres="LYS B 201 "', 'pdbres="GLY B 204 "'] Classifications: {'peptide': 248} Modifications used: {'COO': 2, 'NH3': 2} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 10, 'TRANS': 235} Chain breaks: 1 Time building chain proxies: 0.92, per 1000 atoms: 0.12 Number of scatterers: 7817 At special positions: 0 Unit cell: (39.514, 95.862, 164.504, 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 26 16.00 O 742 8.00 N 678 7.00 C 2473 6.00 H 3898 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 195 " - pdb=" SG CYS A 206 " distance=2.02 Simple disulfide: pdb=" SG CYS B 195 " - pdb=" SG CYS B 206 " distance=2.01 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: 1.50 Adding C-beta torsion restraints... Number of C-beta restraints generated: 936 Time building geometry restraints manager: 1.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 3886 1.13 - 1.30: 673 1.30 - 1.48: 1552 1.48 - 1.65: 1746 1.65 - 1.82: 36 Bond restraints: 7893 Sorted by residual: bond pdb=" ND1 HIS B 251 " pdb=" CE1 HIS B 251 " ideal model delta sigma weight residual 1.321 1.353 -0.032 1.00e-02 1.00e+04 1.01e+01 bond pdb=" ND1 HIS B 293 " pdb=" CE1 HIS B 293 " ideal model delta sigma weight residual 1.321 1.351 -0.030 1.00e-02 1.00e+04 9.19e+00 bond pdb=" ND1 HIS A 293 " pdb=" CE1 HIS A 293 " ideal model delta sigma weight residual 1.321 1.351 -0.030 1.00e-02 1.00e+04 9.02e+00 bond pdb=" CE1 HIS A 191 " pdb=" NE2 HIS A 191 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.87e+00 bond pdb=" ND1 HIS B 269 " pdb=" CE1 HIS B 269 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.83e+00 ... (remaining 7888 not shown) Histogram of bond angle deviations from ideal: 95.17 - 102.98: 54 102.98 - 110.78: 7208 110.78 - 118.59: 3732 118.59 - 126.40: 3193 126.40 - 134.20: 102 Bond angle restraints: 14289 Sorted by residual: angle pdb=" CA ASP B 224 " pdb=" CB ASP B 224 " pdb=" CG ASP B 224 " ideal model delta sigma weight residual 112.60 119.04 -6.44 1.00e+00 1.00e+00 4.15e+01 angle pdb=" CA ASP A 224 " pdb=" CB ASP A 224 " pdb=" CG ASP A 224 " ideal model delta sigma weight residual 112.60 117.83 -5.23 1.00e+00 1.00e+00 2.74e+01 angle pdb=" CA ASN A 263 " pdb=" CB ASN A 263 " pdb=" CG ASN A 263 " ideal model delta sigma weight residual 112.60 108.31 4.29 1.00e+00 1.00e+00 1.84e+01 angle pdb=" CA ASP B 73 " pdb=" CB ASP B 73 " pdb=" CG ASP B 73 " ideal model delta sigma weight residual 112.60 116.81 -4.21 1.00e+00 1.00e+00 1.77e+01 angle pdb=" CD2 HIS A 269 " pdb=" NE2 HIS A 269 " pdb=" CE1 HIS A 269 " ideal model delta sigma weight residual 109.00 104.83 4.17 1.00e+00 1.00e+00 1.74e+01 ... (remaining 14284 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 3425 17.97 - 35.94: 191 35.94 - 53.91: 66 53.91 - 71.89: 23 71.89 - 89.86: 5 Dihedral angle restraints: 3710 sinusoidal: 2042 harmonic: 1668 Sorted by residual: dihedral pdb=" CA ALA A 257 " pdb=" C ALA A 257 " pdb=" N ASP A 258 " pdb=" CA ASP A 258 " ideal model delta harmonic sigma weight residual 180.00 155.57 24.43 0 5.00e+00 4.00e-02 2.39e+01 dihedral pdb=" C THR A 116 " pdb=" N THR A 116 " pdb=" CA THR A 116 " pdb=" CB THR A 116 " ideal model delta harmonic sigma weight residual -122.00 -133.80 11.80 0 2.50e+00 1.60e-01 2.23e+01 dihedral pdb=" CA LYS A 307 " pdb=" C LYS A 307 " pdb=" N ILE A 308 " pdb=" CA ILE A 308 " ideal model delta harmonic sigma weight residual -180.00 -157.94 -22.06 0 5.00e+00 4.00e-02 1.95e+01 ... (remaining 3707 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 381 0.094 - 0.187: 164 0.187 - 0.281: 54 0.281 - 0.374: 11 0.374 - 0.468: 4 Chirality restraints: 614 Sorted by residual: chirality pdb=" CA THR A 116 " pdb=" N THR A 116 " pdb=" C THR A 116 " pdb=" CB THR A 116 " both_signs ideal model delta sigma weight residual False 2.53 2.06 0.47 2.00e-01 2.50e+01 5.47e+00 chirality pdb=" CA THR B 116 " pdb=" N THR B 116 " pdb=" C THR B 116 " pdb=" CB THR B 116 " both_signs ideal model delta sigma weight residual False 2.53 2.08 0.45 2.00e-01 2.50e+01 4.96e+00 chirality pdb=" CA PHE B 161 " pdb=" N PHE B 161 " pdb=" C PHE B 161 " pdb=" CB PHE B 161 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.87e+00 ... (remaining 611 not shown) Planarity restraints: 1182 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 317 " -0.508 9.50e-02 1.11e+02 2.08e-01 3.59e+02 pdb=" NE ARG A 317 " -0.010 2.00e-02 2.50e+03 pdb=" CZ ARG A 317 " -0.052 2.00e-02 2.50e+03 pdb=" NH1 ARG A 317 " -0.142 2.00e-02 2.50e+03 pdb=" NH2 ARG A 317 " -0.043 2.00e-02 2.50e+03 pdb="HH11 ARG A 317 " 0.254 2.00e-02 2.50e+03 pdb="HH12 ARG A 317 " -0.148 2.00e-02 2.50e+03 pdb="HH21 ARG A 317 " 0.019 2.00e-02 2.50e+03 pdb="HH22 ARG A 317 " 0.143 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 100 " 0.401 9.50e-02 1.11e+02 1.70e-01 2.64e+02 pdb=" NE ARG A 100 " 0.007 2.00e-02 2.50e+03 pdb=" CZ ARG A 100 " 0.049 2.00e-02 2.50e+03 pdb=" NH1 ARG A 100 " 0.114 2.00e-02 2.50e+03 pdb=" NH2 ARG A 100 " 0.061 2.00e-02 2.50e+03 pdb="HH11 ARG A 100 " -0.214 2.00e-02 2.50e+03 pdb="HH12 ARG A 100 " 0.125 2.00e-02 2.50e+03 pdb="HH21 ARG A 100 " -0.027 2.00e-02 2.50e+03 pdb="HH22 ARG A 100 " -0.132 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 193 " 0.177 9.50e-02 1.11e+02 1.22e-01 2.58e+02 pdb=" NE ARG A 193 " 0.039 2.00e-02 2.50e+03 pdb=" CZ ARG A 193 " 0.071 2.00e-02 2.50e+03 pdb=" NH1 ARG A 193 " 0.149 2.00e-02 2.50e+03 pdb=" NH2 ARG A 193 " 0.078 2.00e-02 2.50e+03 pdb="HH11 ARG A 193 " -0.219 2.00e-02 2.50e+03 pdb="HH12 ARG A 193 " 0.042 2.00e-02 2.50e+03 pdb="HH21 ARG A 193 " -0.126 2.00e-02 2.50e+03 pdb="HH22 ARG A 193 " -0.041 2.00e-02 2.50e+03 ... (remaining 1179 not shown) Histogram of nonbonded interaction distances: 0.86 - 1.61: 2 1.61 - 2.36: 1738 2.36 - 3.10: 25751 3.10 - 3.85: 35308 3.85 - 4.60: 54790 Warning: very small nonbonded interaction distances. Nonbonded interactions: 117589 Sorted by model distance: nonbonded pdb="HH12 ARG B 100 " pdb="HE22 GLN B 156 " model vdw sym.op. 0.859 2.000 x-1/2,-y+3/2,-z nonbonded pdb=" H2 GLN A 69 " pdb=" OE2 GLU A 71 " model vdw 1.569 1.800 nonbonded pdb=" HH TYR A 208 " pdb=" OD2 ASP A 243 " model vdw 1.630 1.800 nonbonded pdb=" HH TYR B 208 " pdb=" OD2 ASP B 243 " model vdw 1.648 1.800 nonbonded pdb=" HZ2 LYS A 118 " pdb=" OD2 ASP B 130 " model vdw 1.655 1.800 ... (remaining 117584 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 26 15.96 2 O 742 7.97 2 N 678 6.97 2 C 2473 5.97 2 H 3898 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: 0.2402 Rf: 0.2684 Rf-Rw: 0.0282 bond: 0.009 angle: 1.57 clash: 0.4 rota: 3.01 rama: f: 95.95 o: 0.40 Z: -2.04 cb: 0.64 shift start/prev: 0.014 0.014 Optimal weight search: Data weight (initial): 113.9288848002188 r_work: 0.24017 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23881 shift mean: 0.002 shift max: 0.200 2 r_work: 0.23881 shift mean: 0.000 shift max: 0.000 3 r_work: 0.23889 shift mean: 0.000 shift max: 0.016 4 r_work: 0.23893 shift mean: 0.000 shift max: 0.008 5 r_work: 0.23893 shift mean: 0.000 shift max: 0.007 6 r_work: 0.23889 shift mean: 0.000 shift max: 0.007 7 r_work: 0.23882 shift mean: 0.000 shift max: 0.008 8 r_work: 0.23874 shift mean: 0.000 shift max: 0.009 9 r_work: 0.23864 shift mean: 0.000 shift max: 0.009 10 r_work: 0.23853 shift mean: 0.000 shift max: 0.010 11 r_work: 0.23837 shift mean: 0.000 shift max: 0.012 12 r_work: 0.23817 shift mean: 0.000 shift max: 0.015 13 r_work: 0.23787 shift mean: 0.001 shift max: 0.020 14 r_work: 0.23743 shift mean: 0.001 shift max: 0.027 15 r_work: 0.23677 shift mean: 0.001 shift max: 0.036 16 r_work: 0.23564 shift mean: 0.002 shift max: 0.061 17 r_work: 0.23489 shift mean: 0.001 shift max: 0.039 18 r_work: 0.23402 shift mean: 0.002 shift max: 0.044 19 r_work: 0.23312 shift mean: 0.002 shift max: 0.046 20 r_work: 0.23233 shift mean: 0.002 shift max: 0.044 21 r_work: 0.23131 shift mean: 0.002 shift max: 0.060 22 r_work: 0.23061 shift mean: 0.002 shift max: 0.043 23 r_work: 0.22981 shift mean: 0.002 shift max: 0.053 24 r_work: 0.22905 shift mean: 0.002 shift max: 0.052 25 r_work: 0.22834 shift mean: 0.002 shift max: 0.050 26 r_work: 0.22757 shift mean: 0.002 shift max: 0.057 27 r_work: 0.22695 shift mean: 0.002 shift max: 0.046 28 r_work: 0.22623 shift mean: 0.002 shift max: 0.053 29 r_work: 0.22562 shift mean: 0.002 shift max: 0.044 30 r_work: 0.22496 shift mean: 0.002 shift max: 0.047 31 r_work: 0.22440 shift mean: 0.002 shift max: 0.042 32 r_work: 0.22380 shift mean: 0.002 shift max: 0.042 33 r_work: 0.22329 shift mean: 0.002 shift max: 0.035 34 r_work: 0.22275 shift mean: 0.002 shift max: 0.034 35 r_work: 0.22227 shift mean: 0.002 shift max: 0.029 36 r_work: 0.22180 shift mean: 0.002 shift max: 0.026 37 r_work: 0.22134 shift mean: 0.002 shift max: 0.027 38 r_work: 0.22092 shift mean: 0.002 shift max: 0.023 39 r_work: 0.22045 shift mean: 0.002 shift max: 0.026 40 r_work: 0.22008 shift mean: 0.002 shift max: 0.022 41 r_work: 0.21969 shift mean: 0.002 shift max: 0.023 42 r_work: 0.21931 shift mean: 0.002 shift max: 0.022 43 r_work: 0.21902 shift mean: 0.002 shift max: 0.017 44 r_work: 0.21867 shift mean: 0.002 shift max: 0.022 45 r_work: 0.21841 shift mean: 0.002 shift max: 0.017 46 r_work: 0.21811 shift mean: 0.002 shift max: 0.022 47 r_work: 0.21781 shift mean: 0.002 shift max: 0.023 48 r_work: 0.21752 shift mean: 0.002 shift max: 0.024 49 r_work: 0.21728 shift mean: 0.002 shift max: 0.023 50 r_work: 0.21703 shift mean: 0.002 shift max: 0.021 51 r_work: 0.21680 shift mean: 0.002 shift max: 0.022 52 r_work: 0.21660 shift mean: 0.002 shift max: 0.019 53 r_work: 0.21640 shift mean: 0.002 shift max: 0.018 54 r_work: 0.21619 shift mean: 0.002 shift max: 0.019 55 r_work: 0.21602 shift mean: 0.001 shift max: 0.015 56 r_work: 0.21582 shift mean: 0.002 shift max: 0.019 57 r_work: 0.21565 shift mean: 0.002 shift max: 0.017 58 r_work: 0.21547 shift mean: 0.002 shift max: 0.020 59 r_work: 0.21529 shift mean: 0.002 shift max: 0.021 60 r_work: 0.21511 shift mean: 0.002 shift max: 0.019 61 r_work: 0.21495 shift mean: 0.002 shift max: 0.019 62 r_work: 0.21480 shift mean: 0.001 shift max: 0.016 63 r_work: 0.21465 shift mean: 0.001 shift max: 0.017 64 r_work: 0.21452 shift mean: 0.001 shift max: 0.015 65 r_work: 0.21439 shift mean: 0.001 shift max: 0.015 66 r_work: 0.21423 shift mean: 0.001 shift max: 0.018 67 r_work: 0.21409 shift mean: 0.001 shift max: 0.016 68 r_work: 0.21393 shift mean: 0.002 shift max: 0.019 69 r_work: 0.21378 shift mean: 0.001 shift max: 0.017 70 r_work: 0.21364 shift mean: 0.002 shift max: 0.021 71 r_work: 0.21350 shift mean: 0.002 shift max: 0.020 72 r_work: 0.21335 shift mean: 0.002 shift max: 0.020 73 r_work: 0.21320 shift mean: 0.002 shift max: 0.023 74 r_work: 0.21309 shift mean: 0.001 shift max: 0.017 75 r_work: 0.21294 shift mean: 0.002 shift max: 0.021 76 r_work: 0.21285 shift mean: 0.001 shift max: 0.016 77 r_work: 0.21274 shift mean: 0.001 shift max: 0.018 78 r_work: 0.21264 shift mean: 0.001 shift max: 0.019 79 r_work: 0.21256 shift mean: 0.001 shift max: 0.018 80 r_work: 0.21247 shift mean: 0.001 shift max: 0.022 81 r_work: 0.21237 shift mean: 0.001 shift max: 0.019 82 r_work: 0.21228 shift mean: 0.001 shift max: 0.022 83 r_work: 0.21220 shift mean: 0.001 shift max: 0.021 84 r_work: 0.21211 shift mean: 0.001 shift max: 0.022 85 r_work: 0.21204 shift mean: 0.001 shift max: 0.021 86 r_work: 0.21199 shift mean: 0.001 shift max: 0.022 87 r_work: 0.21195 shift mean: 0.001 shift max: 0.019 88 r_work: 0.21190 shift mean: 0.001 shift max: 0.019 89 r_work: 0.21184 shift mean: 0.001 shift max: 0.018 90 r_work: 0.21179 shift mean: 0.001 shift max: 0.017 91 r_work: 0.21175 shift mean: 0.001 shift max: 0.016 92 r_work: 0.21174 shift mean: 0.001 shift max: 0.014 93 r_work: 0.21170 shift mean: 0.001 shift max: 0.014 94 r_work: 0.21166 shift mean: 0.001 shift max: 0.012 95 r_work: 0.21162 shift mean: 0.001 shift max: 0.014 96 r_work: 0.21158 shift mean: 0.001 shift max: 0.013 97 r_work: 0.21155 shift mean: 0.001 shift max: 0.015 98 r_work: 0.21152 shift mean: 0.001 shift max: 0.015 99 r_work: 0.21149 shift mean: 0.001 shift max: 0.016 100 r_work: 0.21146 shift mean: 0.001 shift max: 0.016 101 r_work: 0.21142 shift mean: 0.001 shift max: 0.017 102 0: Rw: 0.2114 Rf: 0.2547 Rf-Rw: 0.0433 bond: 0.009 angle: 1.58 clash: 0.5 rota: 3.47 rama: f: 96.36 o: 0.40 Z: -2.08 cb: 0.85 shift start/prev: 0.124 0.110 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2114 Rf: 0.2547 Rf-Rw: 0.0433 bond: 0.009 angle: 1.58 clash: 0.5 rota: 3.47 rama: f: 96.36 o: 0.40 Z: -2.08 cb: 0.85 shift start/prev: 0.124 0.110 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.24017 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23818 shift mean: 0.002 shift max: 0.200 2 r_work: 0.23818 shift mean: 0.000 shift max: 0.000 3 r_work: 0.23828 shift mean: 0.000 shift max: 0.015 4 r_work: 0.23833 shift mean: 0.000 shift max: 0.008 5 r_work: 0.23832 shift mean: 0.000 shift max: 0.007 6 r_work: 0.23826 shift mean: 0.000 shift max: 0.008 7 r_work: 0.23815 shift mean: 0.000 shift max: 0.009 8 r_work: 0.23802 shift mean: 0.000 shift max: 0.010 9 r_work: 0.23785 shift mean: 0.000 shift max: 0.011 10 r_work: 0.23764 shift mean: 0.000 shift max: 0.012 11 r_work: 0.23736 shift mean: 0.000 shift max: 0.014 12 r_work: 0.23697 shift mean: 0.001 shift max: 0.019 13 r_work: 0.23641 shift mean: 0.001 shift max: 0.026 14 r_work: 0.23557 shift mean: 0.001 shift max: 0.035 15 r_work: 0.23410 shift mean: 0.003 shift max: 0.056 16 r_work: 0.23300 shift mean: 0.002 shift max: 0.042 17 r_work: 0.23176 shift mean: 0.002 shift max: 0.045 18 r_work: 0.23009 shift mean: 0.003 shift max: 0.063 19 r_work: 0.22894 shift mean: 0.002 shift max: 0.048 20 r_work: 0.22765 shift mean: 0.003 shift max: 0.058 21 r_work: 0.22657 shift mean: 0.002 shift max: 0.051 22 r_work: 0.22543 shift mean: 0.003 shift max: 0.055 23 r_work: 0.22409 shift mean: 0.003 shift max: 0.071 24 r_work: 0.22321 shift mean: 0.002 shift max: 0.048 25 r_work: 0.22211 shift mean: 0.003 shift max: 0.064 26 r_work: 0.22131 shift mean: 0.002 shift max: 0.048 27 r_work: 0.22045 shift mean: 0.003 shift max: 0.052 28 r_work: 0.21952 shift mean: 0.003 shift max: 0.058 29 r_work: 0.21879 shift mean: 0.003 shift max: 0.048 30 r_work: 0.21789 shift mean: 0.004 shift max: 0.057 31 r_work: 0.21727 shift mean: 0.003 shift max: 0.041 32 r_work: 0.21660 shift mean: 0.003 shift max: 0.042 33 r_work: 0.21600 shift mean: 0.003 shift max: 0.035 34 r_work: 0.21540 shift mean: 0.003 shift max: 0.031 35 r_work: 0.21486 shift mean: 0.003 shift max: 0.027 36 r_work: 0.21433 shift mean: 0.003 shift max: 0.027 37 r_work: 0.21388 shift mean: 0.003 shift max: 0.025 38 r_work: 0.21342 shift mean: 0.003 shift max: 0.028 39 r_work: 0.21297 shift mean: 0.003 shift max: 0.026 40 r_work: 0.21258 shift mean: 0.003 shift max: 0.025 41 r_work: 0.21219 shift mean: 0.003 shift max: 0.025 42 r_work: 0.21183 shift mean: 0.002 shift max: 0.021 43 r_work: 0.21147 shift mean: 0.003 shift max: 0.021 44 r_work: 0.21115 shift mean: 0.002 shift max: 0.021 45 r_work: 0.21083 shift mean: 0.003 shift max: 0.022 46 r_work: 0.21053 shift mean: 0.002 shift max: 0.021 47 r_work: 0.21026 shift mean: 0.002 shift max: 0.021 48 r_work: 0.20999 shift mean: 0.002 shift max: 0.021 49 r_work: 0.20976 shift mean: 0.002 shift max: 0.019 50 r_work: 0.20955 shift mean: 0.002 shift max: 0.022 51 r_work: 0.20935 shift mean: 0.002 shift max: 0.020 52 r_work: 0.20914 shift mean: 0.002 shift max: 0.021 53 r_work: 0.20896 shift mean: 0.002 shift max: 0.021 54 r_work: 0.20877 shift mean: 0.002 shift max: 0.021 55 r_work: 0.20858 shift mean: 0.002 shift max: 0.021 56 r_work: 0.20842 shift mean: 0.002 shift max: 0.019 57 r_work: 0.20825 shift mean: 0.002 shift max: 0.019 58 r_work: 0.20808 shift mean: 0.002 shift max: 0.019 59 r_work: 0.20792 shift mean: 0.002 shift max: 0.018 60 r_work: 0.20776 shift mean: 0.002 shift max: 0.019 61 r_work: 0.20765 shift mean: 0.001 shift max: 0.015 62 r_work: 0.20749 shift mean: 0.002 shift max: 0.016 63 r_work: 0.20736 shift mean: 0.001 shift max: 0.015 64 r_work: 0.20724 shift mean: 0.002 shift max: 0.016 65 r_work: 0.20712 shift mean: 0.001 shift max: 0.014 66 r_work: 0.20700 shift mean: 0.001 shift max: 0.015 67 r_work: 0.20686 shift mean: 0.001 shift max: 0.015 68 r_work: 0.20676 shift mean: 0.001 shift max: 0.015 69 r_work: 0.20667 shift mean: 0.001 shift max: 0.015 70 r_work: 0.20656 shift mean: 0.001 shift max: 0.015 71 r_work: 0.20645 shift mean: 0.001 shift max: 0.014 72 r_work: 0.20635 shift mean: 0.001 shift max: 0.016 73 r_work: 0.20626 shift mean: 0.001 shift max: 0.014 74 r_work: 0.20615 shift mean: 0.001 shift max: 0.014 75 r_work: 0.20605 shift mean: 0.001 shift max: 0.015 76 r_work: 0.20597 shift mean: 0.001 shift max: 0.014 77 r_work: 0.20590 shift mean: 0.001 shift max: 0.014 78 r_work: 0.20584 shift mean: 0.001 shift max: 0.014 79 r_work: 0.20576 shift mean: 0.001 shift max: 0.015 80 r_work: 0.20572 shift mean: 0.001 shift max: 0.015 81 r_work: 0.20565 shift mean: 0.001 shift max: 0.016 82 r_work: 0.20560 shift mean: 0.001 shift max: 0.016 83 r_work: 0.20555 shift mean: 0.001 shift max: 0.017 84 r_work: 0.20551 shift mean: 0.001 shift max: 0.016 85 r_work: 0.20544 shift mean: 0.001 shift max: 0.019 86 r_work: 0.20541 shift mean: 0.001 shift max: 0.015 87 r_work: 0.20536 shift mean: 0.001 shift max: 0.020 88 r_work: 0.20532 shift mean: 0.001 shift max: 0.014 89 r_work: 0.20526 shift mean: 0.001 shift max: 0.018 90 r_work: 0.20522 shift mean: 0.001 shift max: 0.018 91 r_work: 0.20519 shift mean: 0.001 shift max: 0.018 92 r_work: 0.20516 shift mean: 0.001 shift max: 0.019 93 r_work: 0.20514 shift mean: 0.001 shift max: 0.016 94 r_work: 0.20509 shift mean: 0.001 shift max: 0.018 95 r_work: 0.20506 shift mean: 0.001 shift max: 0.014 96 r_work: 0.20503 shift mean: 0.001 shift max: 0.015 97 r_work: 0.20497 shift mean: 0.001 shift max: 0.016 98 r_work: 0.20494 shift mean: 0.001 shift max: 0.014 99 r_work: 0.20490 shift mean: 0.001 shift max: 0.018 100 r_work: 0.20486 shift mean: 0.001 shift max: 0.015 101 r_work: 0.20483 shift mean: 0.001 shift max: 0.017 102 1: Rw: 0.2048 Rf: 0.2522 Rf-Rw: 0.0473 bond: 0.009 angle: 1.60 clash: 0.4 rota: 3.47 rama: f: 96.36 o: 0.40 Z: -2.07 cb: 0.85 shift start/prev: 0.144 0.029 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2048 Rf: 0.2522 Rf-Rw: 0.0473 bond: 0.009 angle: 1.60 clash: 0.4 rota: 3.47 rama: f: 96.36 o: 0.40 Z: -2.07 cb: 0.85 shift start/prev: 0.144 0.029 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.24017 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23726 shift mean: 0.003 shift max: 0.200 2 r_work: 0.23726 shift mean: 0.000 shift max: 0.000 3 r_work: 0.23738 shift mean: 0.000 shift max: 0.013 4 r_work: 0.23743 shift mean: 0.000 shift max: 0.008 5 r_work: 0.23738 shift mean: 0.000 shift max: 0.008 6 r_work: 0.23724 shift mean: 0.000 shift max: 0.010 7 r_work: 0.23703 shift mean: 0.000 shift max: 0.011 8 r_work: 0.23675 shift mean: 0.001 shift max: 0.013 9 r_work: 0.23642 shift mean: 0.001 shift max: 0.014 10 r_work: 0.23603 shift mean: 0.001 shift max: 0.015 11 r_work: 0.23549 shift mean: 0.001 shift max: 0.019 12 r_work: 0.23468 shift mean: 0.001 shift max: 0.027 13 r_work: 0.23347 shift mean: 0.002 shift max: 0.037 14 r_work: 0.23157 shift mean: 0.003 shift max: 0.052 15 r_work: 0.22947 shift mean: 0.004 shift max: 0.059 16 r_work: 0.22757 shift mean: 0.003 shift max: 0.052 17 r_work: 0.22545 shift mean: 0.004 shift max: 0.062 18 r_work: 0.22373 shift mean: 0.003 shift max: 0.055 19 r_work: 0.22179 shift mean: 0.004 shift max: 0.070 20 r_work: 0.22046 shift mean: 0.003 shift max: 0.052 21 r_work: 0.21898 shift mean: 0.004 shift max: 0.063 22 r_work: 0.21774 shift mean: 0.004 shift max: 0.059 23 r_work: 0.21656 shift mean: 0.004 shift max: 0.059 24 r_work: 0.21535 shift mean: 0.004 shift max: 0.066 25 r_work: 0.21439 shift mean: 0.004 shift max: 0.054 26 r_work: 0.21332 shift mean: 0.004 shift max: 0.063 27 r_work: 0.21248 shift mean: 0.004 shift max: 0.051 28 r_work: 0.21164 shift mean: 0.004 shift max: 0.053 29 r_work: 0.21090 shift mean: 0.004 shift max: 0.045 30 r_work: 0.21019 shift mean: 0.004 shift max: 0.043 31 r_work: 0.20958 shift mean: 0.004 shift max: 0.036 32 r_work: 0.20893 shift mean: 0.004 shift max: 0.033 33 r_work: 0.20841 shift mean: 0.003 shift max: 0.027 34 r_work: 0.20790 shift mean: 0.003 shift max: 0.029 35 r_work: 0.20739 shift mean: 0.004 shift max: 0.030 36 r_work: 0.20694 shift mean: 0.003 shift max: 0.029 37 r_work: 0.20650 shift mean: 0.003 shift max: 0.031 38 r_work: 0.20615 shift mean: 0.003 shift max: 0.025 39 r_work: 0.20576 shift mean: 0.003 shift max: 0.027 40 r_work: 0.20543 shift mean: 0.003 shift max: 0.022 41 r_work: 0.20515 shift mean: 0.003 shift max: 0.019 42 r_work: 0.20483 shift mean: 0.003 shift max: 0.022 43 r_work: 0.20458 shift mean: 0.002 shift max: 0.018 44 r_work: 0.20433 shift mean: 0.003 shift max: 0.025 45 r_work: 0.20410 shift mean: 0.002 shift max: 0.023 46 r_work: 0.20385 shift mean: 0.003 shift max: 0.027 47 r_work: 0.20361 shift mean: 0.003 shift max: 0.030 48 r_work: 0.20341 shift mean: 0.002 shift max: 0.027 49 r_work: 0.20317 shift mean: 0.003 shift max: 0.032 50 r_work: 0.20303 shift mean: 0.002 shift max: 0.023 51 r_work: 0.20286 shift mean: 0.003 shift max: 0.027 52 r_work: 0.20267 shift mean: 0.003 shift max: 0.027 53 r_work: 0.20253 shift mean: 0.002 shift max: 0.021 54 r_work: 0.20232 shift mean: 0.003 shift max: 0.026 55 r_work: 0.20219 shift mean: 0.002 shift max: 0.019 56 r_work: 0.20201 shift mean: 0.002 shift max: 0.020 57 r_work: 0.20185 shift mean: 0.002 shift max: 0.018 58 r_work: 0.20168 shift mean: 0.002 shift max: 0.016 59 r_work: 0.20149 shift mean: 0.002 shift max: 0.018 60 r_work: 0.20131 shift mean: 0.002 shift max: 0.016 61 r_work: 0.20117 shift mean: 0.002 shift max: 0.016 62 r_work: 0.20101 shift mean: 0.002 shift max: 0.014 63 r_work: 0.20084 shift mean: 0.002 shift max: 0.015 64 r_work: 0.20071 shift mean: 0.002 shift max: 0.014 65 r_work: 0.20055 shift mean: 0.002 shift max: 0.015 66 r_work: 0.20041 shift mean: 0.002 shift max: 0.014 67 r_work: 0.20025 shift mean: 0.002 shift max: 0.015 68 r_work: 0.20008 shift mean: 0.002 shift max: 0.014 69 r_work: 0.19992 shift mean: 0.002 shift max: 0.015 70 r_work: 0.19978 shift mean: 0.002 shift max: 0.014 71 r_work: 0.19964 shift mean: 0.002 shift max: 0.015 72 r_work: 0.19952 shift mean: 0.002 shift max: 0.014 73 r_work: 0.19938 shift mean: 0.002 shift max: 0.014 74 r_work: 0.19927 shift mean: 0.002 shift max: 0.013 75 r_work: 0.19915 shift mean: 0.002 shift max: 0.013 76 r_work: 0.19904 shift mean: 0.002 shift max: 0.014 77 r_work: 0.19893 shift mean: 0.001 shift max: 0.014 78 r_work: 0.19885 shift mean: 0.002 shift max: 0.014 79 r_work: 0.19877 shift mean: 0.001 shift max: 0.014 80 r_work: 0.19870 shift mean: 0.001 shift max: 0.014 81 r_work: 0.19861 shift mean: 0.001 shift max: 0.015 82 r_work: 0.19854 shift mean: 0.001 shift max: 0.013 83 r_work: 0.19849 shift mean: 0.001 shift max: 0.016 84 r_work: 0.19844 shift mean: 0.001 shift max: 0.014 85 r_work: 0.19838 shift mean: 0.001 shift max: 0.017 86 r_work: 0.19833 shift mean: 0.001 shift max: 0.016 87 r_work: 0.19826 shift mean: 0.001 shift max: 0.018 88 r_work: 0.19821 shift mean: 0.001 shift max: 0.019 89 r_work: 0.19816 shift mean: 0.001 shift max: 0.020 90 r_work: 0.19811 shift mean: 0.001 shift max: 0.019 91 r_work: 0.19807 shift mean: 0.001 shift max: 0.022 92 r_work: 0.19804 shift mean: 0.001 shift max: 0.019 93 r_work: 0.19799 shift mean: 0.001 shift max: 0.025 94 r_work: 0.19795 shift mean: 0.001 shift max: 0.021 95 r_work: 0.19790 shift mean: 0.001 shift max: 0.029 96 r_work: 0.19786 shift mean: 0.001 shift max: 0.024 97 r_work: 0.19781 shift mean: 0.001 shift max: 0.030 98 r_work: 0.19778 shift mean: 0.001 shift max: 0.028 99 r_work: 0.19775 shift mean: 0.001 shift max: 0.031 100 r_work: 0.19769 shift mean: 0.001 shift max: 0.032 101 r_work: 0.19765 shift mean: 0.001 shift max: 0.030 102 2: Rw: 0.1977 Rf: 0.2506 Rf-Rw: 0.0529 bond: 0.009 angle: 1.63 clash: 0.5 rota: 3.24 rama: f: 95.95 o: 0.40 Z: -2.14 cb: 0.85 shift start/prev: 0.172 0.036 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.1977 Rf: 0.2506 Rf-Rw: 0.0529 bond: 0.009 angle: 1.63 clash: 0.5 rota: 3.24 rama: f: 95.95 o: 0.40 Z: -2.14 cb: 0.85 shift start/prev: 0.172 0.036 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.24017 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23586 shift mean: 0.004 shift max: 0.200 2 r_work: 0.23586 shift mean: 0.000 shift max: 0.000 3 r_work: 0.23599 shift mean: 0.000 shift max: 0.012 4 r_work: 0.23601 shift mean: 0.000 shift max: 0.009 5 r_work: 0.23587 shift mean: 0.000 shift max: 0.010 6 r_work: 0.23555 shift mean: 0.001 shift max: 0.013 7 r_work: 0.23509 shift mean: 0.001 shift max: 0.016 8 r_work: 0.23456 shift mean: 0.001 shift max: 0.017 9 r_work: 0.23391 shift mean: 0.001 shift max: 0.019 10 r_work: 0.23306 shift mean: 0.001 shift max: 0.022 11 r_work: 0.23190 shift mean: 0.002 shift max: 0.028 12 r_work: 0.23015 shift mean: 0.003 shift max: 0.040 13 r_work: 0.22750 shift mean: 0.005 shift max: 0.057 14 r_work: 0.22480 shift mean: 0.005 shift max: 0.058 15 r_work: 0.22247 shift mean: 0.005 shift max: 0.054 16 r_work: 0.21944 shift mean: 0.006 shift max: 0.075 17 r_work: 0.21752 shift mean: 0.005 shift max: 0.056 18 r_work: 0.21542 shift mean: 0.005 shift max: 0.068 19 r_work: 0.21386 shift mean: 0.004 shift max: 0.057 20 r_work: 0.21240 shift mean: 0.005 shift max: 0.059 21 r_work: 0.21081 shift mean: 0.006 shift max: 0.072 22 r_work: 0.20976 shift mean: 0.004 shift max: 0.051 23 r_work: 0.20860 shift mean: 0.005 shift max: 0.065 24 r_work: 0.20775 shift mean: 0.004 shift max: 0.049 25 r_work: 0.20681 shift mean: 0.005 shift max: 0.053 26 r_work: 0.20597 shift mean: 0.005 shift max: 0.051 27 r_work: 0.20524 shift mean: 0.004 shift max: 0.043 28 r_work: 0.20448 shift mean: 0.005 shift max: 0.047 29 r_work: 0.20388 shift mean: 0.004 shift max: 0.034 30 r_work: 0.20322 shift mean: 0.005 shift max: 0.037 31 r_work: 0.20271 shift mean: 0.004 shift max: 0.029 32 r_work: 0.20219 shift mean: 0.004 shift max: 0.030 33 r_work: 0.20172 shift mean: 0.004 shift max: 0.032 34 r_work: 0.20130 shift mean: 0.004 shift max: 0.029 35 r_work: 0.20084 shift mean: 0.004 shift max: 0.032 36 r_work: 0.20047 shift mean: 0.004 shift max: 0.027 37 r_work: 0.20006 shift mean: 0.004 shift max: 0.028 38 r_work: 0.19970 shift mean: 0.003 shift max: 0.022 39 r_work: 0.19932 shift mean: 0.004 shift max: 0.021 40 r_work: 0.19896 shift mean: 0.003 shift max: 0.024 41 r_work: 0.19862 shift mean: 0.003 shift max: 0.025 42 r_work: 0.19827 shift mean: 0.004 shift max: 0.032 43 r_work: 0.19800 shift mean: 0.003 shift max: 0.028 44 r_work: 0.19768 shift mean: 0.003 shift max: 0.034 45 r_work: 0.19745 shift mean: 0.003 shift max: 0.028 46 r_work: 0.19719 shift mean: 0.003 shift max: 0.032 47 r_work: 0.19698 shift mean: 0.003 shift max: 0.027 48 r_work: 0.19675 shift mean: 0.003 shift max: 0.029 49 r_work: 0.19654 shift mean: 0.003 shift max: 0.027 50 r_work: 0.19634 shift mean: 0.003 shift max: 0.025 51 r_work: 0.19611 shift mean: 0.003 shift max: 0.025 52 r_work: 0.19594 shift mean: 0.003 shift max: 0.020 53 r_work: 0.19573 shift mean: 0.003 shift max: 0.020 54 r_work: 0.19555 shift mean: 0.003 shift max: 0.015 55 r_work: 0.19537 shift mean: 0.002 shift max: 0.015 56 r_work: 0.19518 shift mean: 0.002 shift max: 0.016 57 r_work: 0.19504 shift mean: 0.002 shift max: 0.014 58 r_work: 0.19484 shift mean: 0.002 shift max: 0.018 59 r_work: 0.19469 shift mean: 0.002 shift max: 0.016 60 r_work: 0.19451 shift mean: 0.002 shift max: 0.020 61 r_work: 0.19435 shift mean: 0.002 shift max: 0.020 62 r_work: 0.19418 shift mean: 0.002 shift max: 0.023 63 r_work: 0.19402 shift mean: 0.002 shift max: 0.024 64 r_work: 0.19386 shift mean: 0.002 shift max: 0.025 65 r_work: 0.19370 shift mean: 0.002 shift max: 0.027 66 r_work: 0.19356 shift mean: 0.002 shift max: 0.029 67 r_work: 0.19342 shift mean: 0.002 shift max: 0.028 68 r_work: 0.19328 shift mean: 0.002 shift max: 0.035 69 r_work: 0.19315 shift mean: 0.002 shift max: 0.027 70 r_work: 0.19301 shift mean: 0.002 shift max: 0.036 71 r_work: 0.19289 shift mean: 0.002 shift max: 0.034 72 r_work: 0.19278 shift mean: 0.002 shift max: 0.038 73 r_work: 0.19266 shift mean: 0.002 shift max: 0.038 74 r_work: 0.19257 shift mean: 0.002 shift max: 0.037 75 r_work: 0.19248 shift mean: 0.002 shift max: 0.037 76 r_work: 0.19241 shift mean: 0.001 shift max: 0.032 77 r_work: 0.19234 shift mean: 0.001 shift max: 0.034 78 r_work: 0.19229 shift mean: 0.001 shift max: 0.031 79 r_work: 0.19224 shift mean: 0.001 shift max: 0.030 80 r_work: 0.19219 shift mean: 0.001 shift max: 0.031 81 r_work: 0.19213 shift mean: 0.001 shift max: 0.026 82 r_work: 0.19210 shift mean: 0.001 shift max: 0.027 83 r_work: 0.19207 shift mean: 0.001 shift max: 0.024 84 r_work: 0.19203 shift mean: 0.001 shift max: 0.023 85 r_work: 0.19201 shift mean: 0.001 shift max: 0.021 86 r_work: 0.19199 shift mean: 0.001 shift max: 0.017 87 r_work: 0.19196 shift mean: 0.001 shift max: 0.017 88 r_work: 0.19194 shift mean: 0.001 shift max: 0.012 89 r_work: 0.19191 shift mean: 0.001 shift max: 0.012 90 r_work: 0.19189 shift mean: 0.001 shift max: 0.010 91 r_work: 0.19185 shift mean: 0.001 shift max: 0.011 92 r_work: 0.19182 shift mean: 0.001 shift max: 0.011 93 r_work: 0.19179 shift mean: 0.001 shift max: 0.012 94 r_work: 0.19175 shift mean: 0.001 shift max: 0.011 95 r_work: 0.19173 shift mean: 0.001 shift max: 0.012 96 r_work: 0.19168 shift mean: 0.001 shift max: 0.011 97 r_work: 0.19164 shift mean: 0.001 shift max: 0.011 98 r_work: 0.19160 shift mean: 0.001 shift max: 0.011 99 r_work: 0.19156 shift mean: 0.001 shift max: 0.011 100 r_work: 0.19152 shift mean: 0.001 shift max: 0.011 101 r_work: 0.19149 shift mean: 0.001 shift max: 0.010 102 3: Rw: 0.1915 Rf: 0.2506 Rf-Rw: 0.0591 bond: 0.010 angle: 1.67 clash: 0.6 rota: 3.24 rama: f: 95.55 o: 0.40 Z: -2.30 cb: 0.85 shift start/prev: 0.195 0.032 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.1915 Rf: 0.2506 Rf-Rw: 0.0591 bond: 0.010 angle: 1.67 clash: 0.6 rota: 3.24 rama: f: 95.55 o: 0.40 Z: -2.30 cb: 0.85 shift start/prev: 0.195 0.032 rws(prev): 0.296 rws: 0.198 n_fev: 102 (NEXT) r_work: 0.24017 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23456 shift mean: 0.005 shift max: 0.176 2 r_work: 0.23451 shift mean: 0.000 shift max: 0.011 3 r_work: 0.23420 shift mean: 0.001 shift max: 0.013 4 r_work: 0.23356 shift mean: 0.001 shift max: 0.018 5 r_work: 0.23264 shift mean: 0.002 shift max: 0.023 6 r_work: 0.23143 shift mean: 0.002 shift max: 0.027 7 r_work: 0.23003 shift mean: 0.002 shift max: 0.029 8 r_work: 0.22834 shift mean: 0.003 shift max: 0.033 9 r_work: 0.22610 shift mean: 0.004 shift max: 0.044 10 r_work: 0.22292 shift mean: 0.006 shift max: 0.066 11 r_work: 0.21999 shift mean: 0.005 shift max: 0.064 12 r_work: 0.21753 shift mean: 0.005 shift max: 0.060 13 r_work: 0.21426 shift mean: 0.008 shift max: 0.087 14 r_work: 0.21215 shift mean: 0.005 shift max: 0.060 15 r_work: 0.21001 shift mean: 0.006 shift max: 0.067 16 r_work: 0.20837 shift mean: 0.005 shift max: 0.056 17 r_work: 0.20683 shift mean: 0.006 shift max: 0.058 18 r_work: 0.20539 shift mean: 0.006 shift max: 0.064 19 r_work: 0.20424 shift mean: 0.006 shift max: 0.057 20 r_work: 0.20304 shift mean: 0.006 shift max: 0.063 21 r_work: 0.20212 shift mean: 0.005 shift max: 0.051 22 r_work: 0.20120 shift mean: 0.006 shift max: 0.057 23 r_work: 0.20045 shift mean: 0.005 shift max: 0.046 24 r_work: 0.19968 shift mean: 0.006 shift max: 0.044 25 r_work: 0.19898 shift mean: 0.006 shift max: 0.041 26 r_work: 0.19832 shift mean: 0.006 shift max: 0.038 27 r_work: 0.19770 shift mean: 0.005 shift max: 0.035 28 r_work: 0.19707 shift mean: 0.005 shift max: 0.032 29 r_work: 0.19652 shift mean: 0.005 shift max: 0.030 30 r_work: 0.19598 shift mean: 0.005 shift max: 0.029 31 r_work: 0.19547 shift mean: 0.005 shift max: 0.030 32 r_work: 0.19499 shift mean: 0.005 shift max: 0.028 33 r_work: 0.19452 shift mean: 0.004 shift max: 0.027 34 r_work: 0.19408 shift mean: 0.004 shift max: 0.024 35 r_work: 0.19367 shift mean: 0.004 shift max: 0.023 36 r_work: 0.19324 shift mean: 0.004 shift max: 0.024 37 r_work: 0.19287 shift mean: 0.004 shift max: 0.026 38 r_work: 0.19251 shift mean: 0.004 shift max: 0.029 39 r_work: 0.19216 shift mean: 0.004 shift max: 0.031 40 r_work: 0.19185 shift mean: 0.004 shift max: 0.031 41 r_work: 0.19155 shift mean: 0.004 shift max: 0.033 42 r_work: 0.19127 shift mean: 0.003 shift max: 0.030 43 r_work: 0.19101 shift mean: 0.004 shift max: 0.033 44 r_work: 0.19081 shift mean: 0.003 shift max: 0.027 45 r_work: 0.19056 shift mean: 0.004 shift max: 0.030 46 r_work: 0.19040 shift mean: 0.003 shift max: 0.023 47 r_work: 0.19017 shift mean: 0.003 shift max: 0.024 48 r_work: 0.18997 shift mean: 0.003 shift max: 0.022 49 r_work: 0.18979 shift mean: 0.003 shift max: 0.025 50 r_work: 0.18960 shift mean: 0.003 shift max: 0.026 51 r_work: 0.18942 shift mean: 0.003 shift max: 0.026 52 r_work: 0.18923 shift mean: 0.003 shift max: 0.029 53 r_work: 0.18905 shift mean: 0.003 shift max: 0.027 54 r_work: 0.18888 shift mean: 0.003 shift max: 0.030 55 r_work: 0.18868 shift mean: 0.003 shift max: 0.032 56 r_work: 0.18854 shift mean: 0.002 shift max: 0.028 57 r_work: 0.18834 shift mean: 0.003 shift max: 0.038 58 r_work: 0.18821 shift mean: 0.002 shift max: 0.026 59 r_work: 0.18806 shift mean: 0.002 shift max: 0.034 60 r_work: 0.18791 shift mean: 0.002 shift max: 0.036 61 r_work: 0.18775 shift mean: 0.002 shift max: 0.037 62 r_work: 0.18759 shift mean: 0.002 shift max: 0.040 63 r_work: 0.18745 shift mean: 0.002 shift max: 0.035 64 r_work: 0.18730 shift mean: 0.002 shift max: 0.037 65 r_work: 0.18720 shift mean: 0.002 shift max: 0.032 66 r_work: 0.18710 shift mean: 0.002 shift max: 0.031 67 r_work: 0.18698 shift mean: 0.002 shift max: 0.034 68 r_work: 0.18690 shift mean: 0.001 shift max: 0.024 69 r_work: 0.18681 shift mean: 0.002 shift max: 0.028 70 r_work: 0.18675 shift mean: 0.002 shift max: 0.023 71 r_work: 0.18668 shift mean: 0.002 shift max: 0.023 72 r_work: 0.18661 shift mean: 0.002 shift max: 0.021 73 r_work: 0.18655 shift mean: 0.002 shift max: 0.017 74 r_work: 0.18650 shift mean: 0.002 shift max: 0.016 75 r_work: 0.18646 shift mean: 0.001 shift max: 0.011 76 r_work: 0.18643 shift mean: 0.002 shift max: 0.011 77 r_work: 0.18639 shift mean: 0.001 shift max: 0.010 78 r_work: 0.18636 shift mean: 0.001 shift max: 0.010 79 r_work: 0.18630 shift mean: 0.002 shift max: 0.012 80 r_work: 0.18627 shift mean: 0.001 shift max: 0.009 81 r_work: 0.18624 shift mean: 0.002 shift max: 0.011 82 r_work: 0.18621 shift mean: 0.001 shift max: 0.009 83 r_work: 0.18618 shift mean: 0.001 shift max: 0.009 84 r_work: 0.18615 shift mean: 0.001 shift max: 0.009 85 r_work: 0.18611 shift mean: 0.001 shift max: 0.010 86 r_work: 0.18607 shift mean: 0.002 shift max: 0.010 87 r_work: 0.18605 shift mean: 0.001 shift max: 0.009 88 r_work: 0.18602 shift mean: 0.002 shift max: 0.011 89 r_work: 0.18599 shift mean: 0.001 shift max: 0.009 90 r_work: 0.18595 shift mean: 0.001 shift max: 0.010 91 r_work: 0.18588 shift mean: 0.001 shift max: 0.011 92 r_work: 0.18585 shift mean: 0.001 shift max: 0.009 93 r_work: 0.18580 shift mean: 0.001 shift max: 0.011 94 r_work: 0.18576 shift mean: 0.001 shift max: 0.008 95 r_work: 0.18572 shift mean: 0.001 shift max: 0.010 96 r_work: 0.18568 shift mean: 0.001 shift max: 0.009 97 r_work: 0.18563 shift mean: 0.001 shift max: 0.010 98 r_work: 0.18558 shift mean: 0.001 shift max: 0.009 99 r_work: 0.18553 shift mean: 0.001 shift max: 0.010 100 r_work: 0.18550 shift mean: 0.001 shift max: 0.010 101 4: Rw: 0.1855 Rf: 0.2520 Rf-Rw: 0.0665 bond: 0.010 angle: 1.74 clash: 1.5 rota: 3.47 rama: f: 95.34 o: 0.40 Z: -2.51 cb: 1.07 shift start/prev: 0.223 0.037 rws(prev): 0.198 rws: 0.198 n_fev: 101 4: Rw: 0.1855 Rf: 0.2520 Rf-Rw: 0.0665 bond: 0.010 angle: 1.74 clash: 1.5 rota: 3.47 rama: f: 95.34 o: 0.40 Z: -2.51 cb: 1.07 shift start/prev: 0.223 0.037 rws(prev): 0.198 rws: 0.296 n_fev: 101 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2506 Best restraints scale: 0.444 Best Rwork, Rfree (at refinement start): 0.2026 0.2523 At refinement start Rw: 0.2026 Rf: 0.2523 Rf-Rw: 0.0496 bond: 0.009 angle: 1.63 clash: 0.5 rota: 3.24 rama: f: 95.95 o: 0.40 Z: -2.14 cb: 0.85 shift start/prev: 0.172 0.068 Refinement: r_work: 0.20264 shift mean: 0.000 shift max: 0.000 1 r_work: 0.20170 shift mean: 0.002 shift max: 0.030 2 r_work: 0.20170 shift mean: 0.000 shift max: 0.000 3 r_work: 0.20181 shift mean: 0.000 shift max: 0.005 4 r_work: 0.20189 shift mean: 0.000 shift max: 0.005 5 r_work: 0.20194 shift mean: 0.000 shift max: 0.004 6 r_work: 0.20197 shift mean: 0.000 shift max: 0.003 7 r_work: 0.20197 shift mean: 0.000 shift max: 0.002 8 r_work: 0.20197 shift mean: 0.000 shift max: 0.002 9 r_work: 0.20197 shift mean: 0.000 shift max: 0.002 10 r_work: 0.20196 shift mean: 0.000 shift max: 0.002 11 r_work: 0.20194 shift mean: 0.000 shift max: 0.002 12 r_work: 0.20191 shift mean: 0.000 shift max: 0.002 13 r_work: 0.20186 shift mean: 0.000 shift max: 0.003 14 r_work: 0.20180 shift mean: 0.000 shift max: 0.004 15 r_work: 0.20168 shift mean: 0.000 shift max: 0.007 16 r_work: 0.20150 shift mean: 0.001 shift max: 0.010 17 r_work: 0.20119 shift mean: 0.001 shift max: 0.016 18 r_work: 0.20071 shift mean: 0.002 shift max: 0.028 19 r_work: 0.20041 shift mean: 0.001 shift max: 0.016 20 r_work: 0.20014 shift mean: 0.001 shift max: 0.017 21 r_work: 0.19979 shift mean: 0.001 shift max: 0.021 22 r_work: 0.19954 shift mean: 0.001 shift max: 0.016 23 r_work: 0.19927 shift mean: 0.001 shift max: 0.020 24 r_work: 0.19904 shift mean: 0.001 shift max: 0.018 25 r_work: 0.19880 shift mean: 0.001 shift max: 0.020 26 r_work: 0.19849 shift mean: 0.002 shift max: 0.027 27 r_work: 0.19827 shift mean: 0.001 shift max: 0.021 28 r_work: 0.19799 shift mean: 0.002 shift max: 0.027 29 r_work: 0.19780 shift mean: 0.001 shift max: 0.020 30 r_work: 0.19760 shift mean: 0.002 shift max: 0.022 31 r_work: 0.19744 shift mean: 0.002 shift max: 0.020 32 r_work: 0.19727 shift mean: 0.002 shift max: 0.019 33 r_work: 0.19710 shift mean: 0.002 shift max: 0.022 34 r_work: 0.19695 shift mean: 0.002 shift max: 0.020 35 r_work: 0.19680 shift mean: 0.002 shift max: 0.021 36 r_work: 0.19668 shift mean: 0.002 shift max: 0.020 37 r_work: 0.19655 shift mean: 0.002 shift max: 0.021 38 r_work: 0.19642 shift mean: 0.002 shift max: 0.021 39 r_work: 0.19631 shift mean: 0.001 shift max: 0.018 40 r_work: 0.19618 shift mean: 0.002 shift max: 0.020 41 r_work: 0.19610 shift mean: 0.001 shift max: 0.016 42 r_work: 0.19599 shift mean: 0.001 shift max: 0.017 43 r_work: 0.19592 shift mean: 0.001 shift max: 0.014 44 r_work: 0.19587 shift mean: 0.001 shift max: 0.013 45 r_work: 0.19582 shift mean: 0.001 shift max: 0.013 46 r_work: 0.19577 shift mean: 0.001 shift max: 0.011 47 r_work: 0.19572 shift mean: 0.001 shift max: 0.012 48 r_work: 0.19568 shift mean: 0.001 shift max: 0.010 49 r_work: 0.19565 shift mean: 0.001 shift max: 0.010 50 r_work: 0.19561 shift mean: 0.001 shift max: 0.010 51 r_work: 0.19559 shift mean: 0.001 shift max: 0.008 52 0: Rw: 0.1956 Rf: 0.2508 Rf-Rw: 0.0552 bond: 0.010 angle: 1.65 clash: 0.9 rota: 3.70 rama: f: 95.55 o: 0.40 Z: -2.15 cb: 0.85 shift start/prev: 0.205 0.043 n_fev: 52 r_work: 0.19559 shift mean: 0.000 shift max: 0.000 1 r_work: 0.19552 shift mean: 0.001 shift max: 0.015 2 r_work: 0.19553 shift mean: 0.000 shift max: 0.003 3 r_work: 0.19553 shift mean: 0.000 shift max: 0.002 4 r_work: 0.19554 shift mean: 0.000 shift max: 0.002 5 r_work: 0.19554 shift mean: 0.000 shift max: 0.001 6 r_work: 0.19554 shift mean: 0.000 shift max: 0.001 7 r_work: 0.19554 shift mean: 0.000 shift max: 0.001 8 r_work: 0.19555 shift mean: 0.000 shift max: 0.001 9 r_work: 0.19554 shift mean: 0.000 shift max: 0.001 10 r_work: 0.19553 shift mean: 0.000 shift max: 0.001 11 r_work: 0.19553 shift mean: 0.000 shift max: 0.001 12 r_work: 0.19552 shift mean: 0.000 shift max: 0.001 13 r_work: 0.19552 shift mean: 0.000 shift max: 0.001 14 r_work: 0.19551 shift mean: 0.000 shift max: 0.002 15 r_work: 0.19550 shift mean: 0.000 shift max: 0.003 16 r_work: 0.19547 shift mean: 0.000 shift max: 0.004 17 r_work: 0.19544 shift mean: 0.001 shift max: 0.006 18 r_work: 0.19540 shift mean: 0.001 shift max: 0.008 19 r_work: 0.19538 shift mean: 0.001 shift max: 0.005 20 r_work: 0.19536 shift mean: 0.001 shift max: 0.005 21 r_work: 0.19533 shift mean: 0.001 shift max: 0.005 22 r_work: 0.19530 shift mean: 0.000 shift max: 0.005 23 r_work: 0.19528 shift mean: 0.001 shift max: 0.007 24 r_work: 0.19526 shift mean: 0.001 shift max: 0.006 25 r_work: 0.19522 shift mean: 0.001 shift max: 0.008 26 r_work: 0.19519 shift mean: 0.001 shift max: 0.009 27 r_work: 0.19516 shift mean: 0.001 shift max: 0.011 28 r_work: 0.19513 shift mean: 0.001 shift max: 0.011 29 r_work: 0.19510 shift mean: 0.001 shift max: 0.013 30 r_work: 0.19507 shift mean: 0.001 shift max: 0.013 31 r_work: 0.19504 shift mean: 0.001 shift max: 0.015 32 r_work: 0.19503 shift mean: 0.001 shift max: 0.014 33 r_work: 0.19502 shift mean: 0.001 shift max: 0.016 34 r_work: 0.19502 shift mean: 0.001 shift max: 0.017 35 r_work: 0.19501 shift mean: 0.001 shift max: 0.016 36 r_work: 0.19501 shift mean: 0.001 shift max: 0.017 37 r_work: 0.19502 shift mean: 0.001 shift max: 0.017 38 r_work: 0.19503 shift mean: 0.001 shift max: 0.015 39 r_work: 0.19504 shift mean: 0.001 shift max: 0.018 40 r_work: 0.19506 shift mean: 0.001 shift max: 0.012 41 r_work: 0.19509 shift mean: 0.001 shift max: 0.014 42 r_work: 0.19511 shift mean: 0.001 shift max: 0.013 43 r_work: 0.19512 shift mean: 0.001 shift max: 0.012 44 r_work: 0.19513 shift mean: 0.001 shift max: 0.013 45 r_work: 0.19514 shift mean: 0.001 shift max: 0.011 46 r_work: 0.19515 shift mean: 0.001 shift max: 0.011 47 r_work: 0.19516 shift mean: 0.001 shift max: 0.011 48 r_work: 0.19516 shift mean: 0.001 shift max: 0.010 49 r_work: 0.19514 shift mean: 0.001 shift max: 0.013 50 r_work: 0.19512 shift mean: 0.001 shift max: 0.010 51 r_work: 0.19508 shift mean: 0.001 shift max: 0.015 52 1: Rw: 0.1951 Rf: 0.2502 Rf-Rw: 0.0551 bond: 0.009 angle: 1.64 clash: 0.6 rota: 3.47 rama: f: 95.55 o: 0.40 Z: -2.11 cb: 0.85 shift start/prev: 0.215 0.025 n_fev: 52 r_work: 0.19508 shift mean: 0.000 shift max: 0.000 1 r_work: 0.19497 shift mean: 0.001 shift max: 0.042 2 r_work: 0.19504 shift mean: 0.000 shift max: 0.024 3 r_work: 0.19505 shift mean: 0.000 shift max: 0.003 4 r_work: 0.19505 shift mean: 0.000 shift max: 0.002 5 r_work: 0.19505 shift mean: 0.000 shift max: 0.002 6 r_work: 0.19505 shift mean: 0.000 shift max: 0.002 7 r_work: 0.19505 shift mean: 0.000 shift max: 0.001 8 r_work: 0.19504 shift mean: 0.000 shift max: 0.001 9 r_work: 0.19504 shift mean: 0.000 shift max: 0.001 10 r_work: 0.19504 shift mean: 0.000 shift max: 0.001 11 r_work: 0.19503 shift mean: 0.000 shift max: 0.001 12 r_work: 0.19502 shift mean: 0.000 shift max: 0.001 13 r_work: 0.19501 shift mean: 0.000 shift max: 0.001 14 r_work: 0.19500 shift mean: 0.000 shift max: 0.001 15 r_work: 0.19497 shift mean: 0.000 shift max: 0.002 16 r_work: 0.19495 shift mean: 0.000 shift max: 0.002 17 r_work: 0.19491 shift mean: 0.000 shift max: 0.004 18 r_work: 0.19485 shift mean: 0.000 shift max: 0.006 19 r_work: 0.19479 shift mean: 0.000 shift max: 0.007 20 r_work: 0.19475 shift mean: 0.000 shift max: 0.004 21 r_work: 0.19469 shift mean: 0.000 shift max: 0.004 22 r_work: 0.19465 shift mean: 0.000 shift max: 0.005 23 r_work: 0.19461 shift mean: 0.000 shift max: 0.004 24 r_work: 0.19456 shift mean: 0.000 shift max: 0.005 25 r_work: 0.19452 shift mean: 0.000 shift max: 0.005 26 r_work: 0.19446 shift mean: 0.000 shift max: 0.006 27 r_work: 0.19440 shift mean: 0.001 shift max: 0.007 28 r_work: 0.19434 shift mean: 0.000 shift max: 0.006 29 r_work: 0.19428 shift mean: 0.001 shift max: 0.008 30 r_work: 0.19424 shift mean: 0.000 shift max: 0.006 31 r_work: 0.19419 shift mean: 0.001 shift max: 0.008 32 r_work: 0.19416 shift mean: 0.000 shift max: 0.007 33 r_work: 0.19412 shift mean: 0.001 shift max: 0.009 34 r_work: 0.19408 shift mean: 0.001 shift max: 0.008 35 r_work: 0.19405 shift mean: 0.001 shift max: 0.010 36 r_work: 0.19402 shift mean: 0.001 shift max: 0.010 37 r_work: 0.19401 shift mean: 0.001 shift max: 0.011 38 r_work: 0.19398 shift mean: 0.001 shift max: 0.012 39 r_work: 0.19395 shift mean: 0.001 shift max: 0.014 40 r_work: 0.19393 shift mean: 0.001 shift max: 0.012 41 r_work: 0.19391 shift mean: 0.001 shift max: 0.017 42 r_work: 0.19389 shift mean: 0.001 shift max: 0.011 43 r_work: 0.19388 shift mean: 0.001 shift max: 0.014 44 r_work: 0.19387 shift mean: 0.001 shift max: 0.014 45 r_work: 0.19384 shift mean: 0.001 shift max: 0.012 46 r_work: 0.19382 shift mean: 0.001 shift max: 0.013 47 r_work: 0.19381 shift mean: 0.000 shift max: 0.011 48 r_work: 0.19380 shift mean: 0.000 shift max: 0.011 49 r_work: 0.19379 shift mean: 0.000 shift max: 0.011 50 r_work: 0.19378 shift mean: 0.000 shift max: 0.010 51 r_work: 0.19377 shift mean: 0.001 shift max: 0.014 52 2: Rw: 0.1938 Rf: 0.2504 Rf-Rw: 0.0567 bond: 0.010 angle: 1.65 clash: 0.8 rota: 3.70 rama: f: 95.55 o: 0.40 Z: -2.16 cb: 0.85 shift start/prev: 0.225 0.016 n_fev: 52 r_work: 0.19377 shift mean: 0.000 shift max: 0.000 1 r_work: 0.19376 shift mean: 0.001 shift max: 0.016 2 r_work: 0.19376 shift mean: 0.000 shift max: 0.008 3 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 4 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 5 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 6 r_work: 0.19377 shift mean: 0.000 shift max: 0.001 7 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 8 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 9 r_work: 0.19376 shift mean: 0.000 shift max: 0.000 10 r_work: 0.19376 shift mean: 0.000 shift max: 0.000 11 r_work: 0.19377 shift mean: 0.000 shift max: 0.000 12 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 13 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 14 r_work: 0.19377 shift mean: 0.000 shift max: 0.001 15 r_work: 0.19376 shift mean: 0.000 shift max: 0.001 16 r_work: 0.19376 shift mean: 0.000 shift max: 0.002 17 r_work: 0.19377 shift mean: 0.000 shift max: 0.003 18 r_work: 0.19377 shift mean: 0.000 shift max: 0.006 19 r_work: 0.19376 shift mean: 0.001 shift max: 0.009 20 r_work: 0.19376 shift mean: 0.000 shift max: 0.005 21 r_work: 0.19376 shift mean: 0.000 shift max: 0.005 22 r_work: 0.19375 shift mean: 0.000 shift max: 0.006 23 r_work: 0.19375 shift mean: 0.000 shift max: 0.005 24 r_work: 0.19375 shift mean: 0.000 shift max: 0.006 25 r_work: 0.19375 shift mean: 0.000 shift max: 0.007 26 r_work: 0.19375 shift mean: 0.000 shift max: 0.007 27 r_work: 0.19375 shift mean: 0.000 shift max: 0.009 28 r_work: 0.19373 shift mean: 0.000 shift max: 0.008 29 r_work: 0.19373 shift mean: 0.001 shift max: 0.012 30 r_work: 0.19373 shift mean: 0.000 shift max: 0.009 31 r_work: 0.19374 shift mean: 0.001 shift max: 0.012 32 r_work: 0.19375 shift mean: 0.000 shift max: 0.011 33 r_work: 0.19375 shift mean: 0.000 shift max: 0.012 34 r_work: 0.19377 shift mean: 0.001 shift max: 0.013 35 r_work: 0.19379 shift mean: 0.000 shift max: 0.011 36 r_work: 0.19380 shift mean: 0.001 shift max: 0.013 37 r_work: 0.19383 shift mean: 0.000 shift max: 0.012 38 r_work: 0.19385 shift mean: 0.000 shift max: 0.010 39 r_work: 0.19387 shift mean: 0.001 shift max: 0.012 40 r_work: 0.19388 shift mean: 0.000 shift max: 0.008 41 r_work: 0.19391 shift mean: 0.000 shift max: 0.010 42 r_work: 0.19392 shift mean: 0.000 shift max: 0.008 43 r_work: 0.19393 shift mean: 0.000 shift max: 0.008 44 r_work: 0.19394 shift mean: 0.000 shift max: 0.008 45 r_work: 0.19395 shift mean: 0.000 shift max: 0.007 46 r_work: 0.19396 shift mean: 0.000 shift max: 0.008 47 r_work: 0.19396 shift mean: 0.000 shift max: 0.008 48 r_work: 0.19398 shift mean: 0.000 shift max: 0.008 49 r_work: 0.19398 shift mean: 0.000 shift max: 0.011 50 r_work: 0.19398 shift mean: 0.000 shift max: 0.009 51 r_work: 0.19397 shift mean: 0.001 shift max: 0.017 52 3: Rw: 0.1940 Rf: 0.2506 Rf-Rw: 0.0566 bond: 0.009 angle: 1.65 clash: 0.5 rota: 3.70 rama: f: 95.55 o: 0.40 Z: -2.11 cb: 0.85 shift start/prev: 0.228 0.011 n_fev: 52 r_work: 0.19397 shift mean: 0.000 shift max: 0.000 1 r_work: 0.19393 shift mean: 0.001 shift max: 0.015 2 r_work: 0.19395 shift mean: 0.000 shift max: 0.008 3 r_work: 0.19396 shift mean: 0.000 shift max: 0.001 4 r_work: 0.19396 shift mean: 0.000 shift max: 0.001 5 r_work: 0.19396 shift mean: 0.000 shift max: 0.001 6 r_work: 0.19396 shift mean: 0.000 shift max: 0.001 7 r_work: 0.19396 shift mean: 0.000 shift max: 0.001 8 r_work: 0.19396 shift mean: 0.000 shift max: 0.000 9 r_work: 0.19396 shift mean: 0.000 shift max: 0.000 10 r_work: 0.19396 shift mean: 0.000 shift max: 0.000 11 r_work: 0.19395 shift mean: 0.000 shift max: 0.000 12 r_work: 0.19395 shift mean: 0.000 shift max: 0.000 13 r_work: 0.19395 shift mean: 0.000 shift max: 0.000 14 r_work: 0.19394 shift mean: 0.000 shift max: 0.001 15 r_work: 0.19393 shift mean: 0.000 shift max: 0.001 16 r_work: 0.19393 shift mean: 0.000 shift max: 0.001 17 r_work: 0.19391 shift mean: 0.000 shift max: 0.002 18 r_work: 0.19387 shift mean: 0.000 shift max: 0.004 19 r_work: 0.19384 shift mean: 0.000 shift max: 0.004 20 r_work: 0.19382 shift mean: 0.000 shift max: 0.003 21 r_work: 0.19380 shift mean: 0.000 shift max: 0.004 22 r_work: 0.19377 shift mean: 0.000 shift max: 0.003 23 r_work: 0.19376 shift mean: 0.000 shift max: 0.004 24 r_work: 0.19373 shift mean: 0.000 shift max: 0.005 25 r_work: 0.19371 shift mean: 0.000 shift max: 0.006 26 r_work: 0.19369 shift mean: 0.000 shift max: 0.007 27 r_work: 0.19367 shift mean: 0.000 shift max: 0.007 28 r_work: 0.19364 shift mean: 0.000 shift max: 0.009 29 r_work: 0.19362 shift mean: 0.000 shift max: 0.009 30 r_work: 0.19359 shift mean: 0.000 shift max: 0.010 31 r_work: 0.19358 shift mean: 0.000 shift max: 0.009 32 r_work: 0.19356 shift mean: 0.000 shift max: 0.011 33 r_work: 0.19356 shift mean: 0.000 shift max: 0.009 34 r_work: 0.19355 shift mean: 0.000 shift max: 0.012 35 r_work: 0.19353 shift mean: 0.000 shift max: 0.011 36 r_work: 0.19352 shift mean: 0.000 shift max: 0.013 37 r_work: 0.19350 shift mean: 0.000 shift max: 0.013 38 r_work: 0.19349 shift mean: 0.001 shift max: 0.015 39 r_work: 0.19348 shift mean: 0.000 shift max: 0.013 40 r_work: 0.19348 shift mean: 0.001 shift max: 0.015 41 r_work: 0.19348 shift mean: 0.000 shift max: 0.011 42 r_work: 0.19347 shift mean: 0.000 shift max: 0.012 43 r_work: 0.19347 shift mean: 0.000 shift max: 0.010 44 r_work: 0.19347 shift mean: 0.000 shift max: 0.009 45 r_work: 0.19347 shift mean: 0.000 shift max: 0.008 46 r_work: 0.19346 shift mean: 0.000 shift max: 0.008 47 r_work: 0.19346 shift mean: 0.000 shift max: 0.008 48 r_work: 0.19346 shift mean: 0.000 shift max: 0.008 49 r_work: 0.19346 shift mean: 0.000 shift max: 0.007 50 r_work: 0.19346 shift mean: 0.000 shift max: 0.010 51 r_work: 0.19347 shift mean: 0.000 shift max: 0.008 52 4: Rw: 0.1935 Rf: 0.2508 Rf-Rw: 0.0574 bond: 0.010 angle: 1.65 clash: 0.5 rota: 3.94 rama: f: 95.55 o: 0.40 Z: -2.12 cb: 0.85 shift start/prev: 0.233 0.009 n_fev: 52 At refinement end: Rw: 0.1935 Rf: 0.2508 Rf-Rw: 0.0574 bond: 0.010 angle: 1.65 clash: 0.5 rota: 3.94 rama: f: 95.55 o: 0.40 Z: -2.12 cb: 0.85 shift start/prev: 0.233 0.009 Best Rwork, Rfree (after refinement): 0.1935 0.2508 See 2etc_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1662.78 seconds wall clock time: 22 minutes 31.77 seconds (1351.77 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)