Starting qr.refine
on Mon May 20 21:44:39 2024 by afonine
===============================================================================

Processing files:
-------------------------------------------------------------------------------

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4xcr/4xcr.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4xcr.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 {
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4xcr.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4xcr.pdb"
    miller_array {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4xcr/4xcr.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4xcr/4xcr.mtz"
  }
  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)=0.5112 0.5151 0.4807 n_refl.: 2197
       re-set all scales: r(all,work,free)=0.5112 0.5151 0.4807 n_refl.: 2197
         remove outliers: r(all,work,free)=0.5076 0.5112 0.4807 n_refl.: 2192
bulk-solvent and scaling: r(all,work,free)=0.2747 0.2722 0.2983 n_refl.: 2192
         remove outliers: r(all,work,free)=0.2747 0.2722 0.2983 n_refl.: 2192
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 46.133-10.115   85.45    84    10 0.2101   905.530   885.708 2.048 1.260 0.380
 10.083-8.012    89.47    92    10 0.2747   602.954   567.138 1.857 1.201 0.380
  8.010-6.369    94.31   180    19 0.3130   572.192   522.622 1.778 1.144 0.380
  6.360-5.059    92.00   354    37 0.2527   560.372   521.089 1.777 1.057 0.350
  5.057-4.020    93.48   707    82 0.2687   585.194   540.650 2.171 0.921 0.250
  4.017-3.602    94.20   556    61 0.2960   425.098   375.775 2.544 0.787 0.240

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=2.0763   b_overall=3.1009  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2722 r_free=0.2983
-------------------------------------------------------------------------------
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 GLU   21": "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: 3086
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 1543
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 110, 1543
          Classifications: {'peptide': 110}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 2, 'TRANS': 107}
    Chain: "B"
      Number of atoms: 1543
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 110, 1543
          Classifications: {'peptide': 110}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 2, 'TRANS': 107}
  Time building chain proxies: 0.42, per 1000 atoms: 0.14
  Number of scatterers: 3086
  At special positions: 0
  Unit cell: (70.8199, 70.8199, 70.01, 90, 90, 120)
  Space group: P 65 (No. 170)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O     308      8.00
     N     280      7.00
     C     954      6.00
     H    1544      1.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0
  Custom bonds:
    Warning: Ignoring bond with distance_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
    Total number of added/changed bonds: 0
  Custom angles:
    Warning: Ignoring angle with angle_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
      atom_selection_3 = None
    Total number of new custom angles: 0
    Total number of changed angles: 0
  Custom dihedrals:
    Warning: Ignoring dihedral with angle_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
      atom_selection_3 = None
      atom_selection_4 = None
    Total number of custom dihedrals: 0
  Custom planarities:
    Warning: Ignoring planarity with with sigma <= 0:
    Total number of custom planarities: 0
  Custom parallelities:
    Warning: Ignoring parallelity with empty atom selection.
    Total number of custom parallelities: 0
  Custom bonds:
    Warning: Ignoring bond with distance_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
    Total number of added/changed bonds: 0
  Custom angles:
    Warning: Ignoring angle with angle_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
      atom_selection_3 = None
    Total number of new custom angles: 0
    Total number of changed angles: 0
  Custom dihedrals:
    Warning: Ignoring dihedral with angle_ideal = None:
      atom_selection_1 = None
      atom_selection_2 = None
      atom_selection_3 = None
      atom_selection_4 = None
    Total number of custom dihedrals: 0
  Custom planarities:
    Warning: Ignoring planarity with with sigma <= 0:
    Total number of custom planarities: 0
  Custom parallelities:
    Warning: Ignoring parallelity with empty atom selection.
    Total number of custom parallelities: 0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.50
        Amino acid           : False - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.58
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  360

  Time building geometry restraints manager: 0.67 seconds

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.

  Histogram of bond lengths:
        0.96 -     1.08: 373
        1.08 -     1.20: 1171
        1.20 -     1.31: 289
        1.31 -     1.43: 372
        1.43 -     1.55: 901
  Bond restraints: 3106
  Sorted by residual:
  bond pdb=" ND1 HIS B  90 "
       pdb=" CE1 HIS B  90 "
    ideal  model  delta    sigma   weight residual
    1.321  1.351 -0.030 1.00e-02 1.00e+04 9.16e+00
  bond pdb=" ND1 HIS A  48 "
       pdb=" CE1 HIS A  48 "
    ideal  model  delta    sigma   weight residual
    1.321  1.349 -0.028 1.00e-02 1.00e+04 7.91e+00
  bond pdb=" ND1 HIS B  46 "
       pdb=" CE1 HIS B  46 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.92e+00
  bond pdb=" ND1 HIS A  80 "
       pdb=" CE1 HIS A  80 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.30e+00
  bond pdb=" ND1 HIS A  46 "
       pdb=" CE1 HIS A  46 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.87e+00
  ... (remaining 3101 not shown)

  Histogram of bond angle deviations from ideal:
      102.73 -   109.24: 1926
      109.24 -   115.76: 2149
      115.76 -   122.28: 1091
      122.28 -   128.80: 446
      128.80 -   135.32: 20
  Bond angle restraints: 5632
  Sorted by residual:
  angle pdb=" CA  ASP B  11 "
        pdb=" CB  ASP B  11 "
        pdb=" CG  ASP B  11 "
      ideal   model   delta    sigma   weight residual
     112.60  117.71   -5.11 1.00e+00 1.00e+00 2.61e+01
  angle pdb=" CA  ASP A  79 "
        pdb=" CB  ASP A  79 "
        pdb=" CG  ASP A  79 "
      ideal   model   delta    sigma   weight residual
     112.60  117.35   -4.75 1.00e+00 1.00e+00 2.26e+01
  angle pdb=" CD2 HIS B  46 "
        pdb=" NE2 HIS B  46 "
        pdb=" CE1 HIS B  46 "
      ideal   model   delta    sigma   weight residual
     109.00  104.69    4.31 1.00e+00 1.00e+00 1.85e+01
  angle pdb=" CD2 HIS A  46 "
        pdb=" NE2 HIS A  46 "
        pdb=" CE1 HIS A  46 "
      ideal   model   delta    sigma   weight residual
     109.00  104.77    4.23 1.00e+00 1.00e+00 1.79e+01
  angle pdb=" CD2 HIS A  80 "
        pdb=" NE2 HIS A  80 "
        pdb=" CE1 HIS A  80 "
      ideal   model   delta    sigma   weight residual
     109.00  104.84    4.16 1.00e+00 1.00e+00 1.73e+01
  ... (remaining 5627 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    16.75: 1310
       16.75 -    33.49: 65
       33.49 -    50.24: 35
       50.24 -    66.98: 19
       66.98 -    83.73: 1
  Dihedral angle restraints: 1430
    sinusoidal: 788
      harmonic: 642
  Sorted by residual:
  dihedral pdb=" CA  ASN B  56 "
           pdb=" C   ASN B  56 "
           pdb=" N   VAL B  57 "
           pdb=" CA  VAL B  57 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.88   23.12     0      5.00e+00 4.00e-02 2.14e+01
  dihedral pdb=" CA  GLY B  51 "
           pdb=" C   GLY B  51 "
           pdb=" N   GLY B  52 "
           pdb=" CA  GLY B  52 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -157.59  -22.41     0      5.00e+00 4.00e-02 2.01e+01
  dihedral pdb=" CA  LEU A 101 "
           pdb=" C   LEU A 101 "
           pdb=" N   ALA A 102 "
           pdb=" CA  ALA A 102 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.05   20.95     0      5.00e+00 4.00e-02 1.76e+01
  ... (remaining 1427 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.066: 124
       0.066 -    0.131: 82
       0.131 -    0.196: 31
       0.196 -    0.262: 6
       0.262 -    0.327: 1
  Chirality restraints: 244
  Sorted by residual:
  chirality pdb=" CA  THR A   2 "
            pdb=" N   THR A   2 "
            pdb=" C   THR A   2 "
            pdb=" CB  THR A   2 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.53    2.20    0.33 2.00e-01 2.50e+01 2.68e+00
  chirality pdb=" CA  ILE B  82 "
            pdb=" N   ILE B  82 "
            pdb=" C   ILE B  82 "
            pdb=" CB  ILE B  82 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.22    0.22 2.00e-01 2.50e+01 1.16e+00
  chirality pdb=" CA  SER A  25 "
            pdb=" N   SER A  25 "
            pdb=" C   SER A  25 "
            pdb=" CB  SER A  25 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.30    0.21 2.00e-01 2.50e+01 1.11e+00
  ... (remaining 241 not shown)

  Planarity restraints: 494
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 100 "   -0.251 9.50e-02 1.11e+02   1.71e-01 5.11e+02
        pdb=" NE  ARG A 100 "   -0.054 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 100 "    0.051 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 100 "    0.130 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 100 "    0.148 2.00e-02 2.50e+03
        pdb="HH11 ARG A 100 "    0.086 2.00e-02 2.50e+03
        pdb="HH12 ARG A 100 "   -0.306 2.00e-02 2.50e+03
        pdb="HH21 ARG A 100 "   -0.188 2.00e-02 2.50e+03
        pdb="HH22 ARG A 100 "    0.145 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  85 "   -0.084 9.50e-02 1.11e+02   1.13e-01 2.70e+02
        pdb=" NE  ARG A  85 "    0.012 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  85 "    0.002 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  85 "   -0.123 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  85 "    0.114 2.00e-02 2.50e+03
        pdb="HH11 ARG A  85 "   -0.046 2.00e-02 2.50e+03
        pdb="HH12 ARG A  85 "    0.200 2.00e-02 2.50e+03
        pdb="HH21 ARG A  85 "    0.034 2.00e-02 2.50e+03
        pdb="HH22 ARG A  85 "   -0.190 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 100 "    0.021 9.50e-02 1.11e+02   1.07e-01 2.56e+02
        pdb=" NE  ARG B 100 "   -0.009 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 100 "    0.053 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 100 "    0.080 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 100 "    0.181 2.00e-02 2.50e+03
        pdb="HH11 ARG B 100 "   -0.147 2.00e-02 2.50e+03
        pdb="HH12 ARG B 100 "    0.076 2.00e-02 2.50e+03
        pdb="HH21 ARG B 100 "   -0.065 2.00e-02 2.50e+03
        pdb="HH22 ARG B 100 "   -0.169 2.00e-02 2.50e+03
  ... (remaining 491 not shown)

  Histogram of nonbonded interaction distances:
        1.22 -     1.88: 56
        1.88 -     2.53: 2649
        2.53 -     3.19: 9294
        3.19 -     3.84: 11768
        3.84 -     4.50: 18155
  Nonbonded interactions: 41922
  Sorted by model distance:
  nonbonded pdb=" O   GLU A  70 "
            pdb=" HA  ALA B  50 "
     model   vdw sym.op.
     1.222 2.570 -x+1,-y+1,z+1/2
  nonbonded pdb=" HA  ASP A  71 "
            pdb=" HB1 ALA B  50 "
     model   vdw sym.op.
     1.358 2.340 -x+1,-y+1,z+1/2
  nonbonded pdb=" O   GLU A  70 "
            pdb=" H   GLY B  51 "
     model   vdw sym.op.
     1.435 1.800 -x+1,-y+1,z+1/2
  nonbonded pdb=" CD  GLU A  24 "
            pdb=" HG1 THR B  58 "
     model   vdw sym.op.
     1.504 2.700 -x+y,-x+1,z+1/3
  nonbonded pdb=" OD1 ASP A  62 "
            pdb=" HE2 HIS A  90 "
     model   vdw sym.op.
     1.510 1.800 x-y+1,x,z-1/6
  ... (remaining 41917 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: 4
  Type Number    sf(0)   Gaussians
   O     308      7.97       2
   N     280      6.97       2
   C     954      5.97       2
   H    1544      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: 0.2722 Rf: 0.2983 Rf-Rw: 0.0262 bond: 0.009 angle: 1.54 clash: 0.3 rota: 1.28 rama: f: 96.76 o: 0.46 Z: -2.42 cb: 0.00 shift start/prev: 0.001 0.001 
Optimal weight search:
Data weight (initial): 58.64981850236977
r_work: 0.27218 shift mean:   0.000 shift max:   0.000 1
r_work: 0.27119 shift mean:   0.001 shift max:   0.200 2
r_work: 0.27104 shift mean:   0.000 shift max:   0.025 3
r_work: 0.27084 shift mean:   0.000 shift max:   0.024 4
r_work: 0.27055 shift mean:   0.000 shift max:   0.037 5
r_work: 0.27010 shift mean:   0.001 shift max:   0.047 6
r_work: 0.26959 shift mean:   0.001 shift max:   0.052 7
r_work: 0.26894 shift mean:   0.001 shift max:   0.061 8
r_work: 0.26803 shift mean:   0.002 shift max:   0.087 9
r_work: 0.26712 shift mean:   0.002 shift max:   0.079 10
r_work: 0.26613 shift mean:   0.002 shift max:   0.091 11
r_work: 0.26514 shift mean:   0.002 shift max:   0.090 12
r_work: 0.26437 shift mean:   0.002 shift max:   0.067 13
r_work: 0.26334 shift mean:   0.002 shift max:   0.079 14
r_work: 0.26249 shift mean:   0.002 shift max:   0.058 15
r_work: 0.26165 shift mean:   0.002 shift max:   0.056 16
r_work: 0.26070 shift mean:   0.002 shift max:   0.060 17
r_work: 0.25987 shift mean:   0.002 shift max:   0.054 18
r_work: 0.25882 shift mean:   0.003 shift max:   0.067 19
r_work: 0.25798 shift mean:   0.002 shift max:   0.051 20
r_work: 0.25702 shift mean:   0.003 shift max:   0.060 21
r_work: 0.25621 shift mean:   0.002 shift max:   0.050 22
r_work: 0.25529 shift mean:   0.003 shift max:   0.049 23
r_work: 0.25423 shift mean:   0.003 shift max:   0.058 24
r_work: 0.25326 shift mean:   0.003 shift max:   0.051 25
r_work: 0.25213 shift mean:   0.003 shift max:   0.056 26
r_work: 0.25121 shift mean:   0.003 shift max:   0.050 27
r_work: 0.25023 shift mean:   0.003 shift max:   0.048 28
r_work: 0.24933 shift mean:   0.003 shift max:   0.046 29
r_work: 0.24844 shift mean:   0.003 shift max:   0.045 30
r_work: 0.24757 shift mean:   0.003 shift max:   0.041 31
r_work: 0.24679 shift mean:   0.003 shift max:   0.042 32
r_work: 0.24605 shift mean:   0.003 shift max:   0.035 33
r_work: 0.24531 shift mean:   0.003 shift max:   0.038 34
r_work: 0.24463 shift mean:   0.003 shift max:   0.036 35
r_work: 0.24391 shift mean:   0.003 shift max:   0.038 36
r_work: 0.24328 shift mean:   0.003 shift max:   0.032 37
r_work: 0.24264 shift mean:   0.003 shift max:   0.033 38
r_work: 0.24212 shift mean:   0.003 shift max:   0.030 39
r_work: 0.24163 shift mean:   0.003 shift max:   0.029 40
r_work: 0.24103 shift mean:   0.003 shift max:   0.032 41
r_work: 0.24053 shift mean:   0.003 shift max:   0.027 42
r_work: 0.24000 shift mean:   0.003 shift max:   0.029 43
r_work: 0.23956 shift mean:   0.003 shift max:   0.025 44
r_work: 0.23912 shift mean:   0.003 shift max:   0.027 45
r_work: 0.23869 shift mean:   0.003 shift max:   0.023 46
r_work: 0.23826 shift mean:   0.003 shift max:   0.023 47
r_work: 0.23781 shift mean:   0.003 shift max:   0.023 48
r_work: 0.23742 shift mean:   0.003 shift max:   0.020 49
r_work: 0.23698 shift mean:   0.003 shift max:   0.020 50
r_work: 0.23656 shift mean:   0.003 shift max:   0.018 51
r_work: 0.23619 shift mean:   0.003 shift max:   0.020 52
r_work: 0.23578 shift mean:   0.003 shift max:   0.018 53
r_work: 0.23535 shift mean:   0.003 shift max:   0.021 54
r_work: 0.23496 shift mean:   0.003 shift max:   0.020 55
r_work: 0.23454 shift mean:   0.003 shift max:   0.021 56
r_work: 0.23412 shift mean:   0.003 shift max:   0.021 57
r_work: 0.23368 shift mean:   0.003 shift max:   0.022 58
r_work: 0.23324 shift mean:   0.003 shift max:   0.022 59
r_work: 0.23282 shift mean:   0.003 shift max:   0.022 60
r_work: 0.23231 shift mean:   0.003 shift max:   0.025 61
r_work: 0.23198 shift mean:   0.002 shift max:   0.020 62
r_work: 0.23155 shift mean:   0.003 shift max:   0.025 63
r_work: 0.23118 shift mean:   0.002 shift max:   0.021 64
r_work: 0.23076 shift mean:   0.002 shift max:   0.025 65
r_work: 0.23043 shift mean:   0.002 shift max:   0.024 66
r_work: 0.23010 shift mean:   0.002 shift max:   0.027 67
r_work: 0.22974 shift mean:   0.002 shift max:   0.026 68
r_work: 0.22946 shift mean:   0.002 shift max:   0.027 69
r_work: 0.22911 shift mean:   0.002 shift max:   0.028 70
r_work: 0.22880 shift mean:   0.002 shift max:   0.026 71
r_work: 0.22852 shift mean:   0.002 shift max:   0.028 72
r_work: 0.22825 shift mean:   0.002 shift max:   0.024 73
r_work: 0.22800 shift mean:   0.002 shift max:   0.029 74
r_work: 0.22776 shift mean:   0.002 shift max:   0.025 75
r_work: 0.22746 shift mean:   0.002 shift max:   0.032 76
r_work: 0.22724 shift mean:   0.002 shift max:   0.028 77
r_work: 0.22701 shift mean:   0.002 shift max:   0.035 78
r_work: 0.22676 shift mean:   0.002 shift max:   0.035 79
r_work: 0.22655 shift mean:   0.002 shift max:   0.038 80
r_work: 0.22633 shift mean:   0.002 shift max:   0.037 81
r_work: 0.22616 shift mean:   0.002 shift max:   0.035 82
r_work: 0.22599 shift mean:   0.002 shift max:   0.035 83
r_work: 0.22585 shift mean:   0.002 shift max:   0.030 84
r_work: 0.22571 shift mean:   0.002 shift max:   0.030 85
r_work: 0.22562 shift mean:   0.001 shift max:   0.026 86
r_work: 0.22555 shift mean:   0.001 shift max:   0.022 87
r_work: 0.22545 shift mean:   0.001 shift max:   0.016 88
r_work: 0.22542 shift mean:   0.001 shift max:   0.017 89
r_work: 0.22540 shift mean:   0.001 shift max:   0.016 90
r_work: 0.22533 shift mean:   0.001 shift max:   0.016 91
r_work: 0.22529 shift mean:   0.001 shift max:   0.017 92
r_work: 0.22528 shift mean:   0.001 shift max:   0.016 93
r_work: 0.22529 shift mean:   0.001 shift max:   0.014 94
r_work: 0.22524 shift mean:   0.001 shift max:   0.014 95
r_work: 0.22519 shift mean:   0.001 shift max:   0.014 96
r_work: 0.22519 shift mean:   0.001 shift max:   0.012 97
r_work: 0.22517 shift mean:   0.001 shift max:   0.012 98
r_work: 0.22519 shift mean:   0.001 shift max:   0.011 99
r_work: 0.22513 shift mean:   0.001 shift max:   0.011 100
r_work: 0.22514 shift mean:   0.001 shift max:   0.010 101
0: Rw: 0.2251 Rf: 0.2893 Rf-Rw: 0.0642 bond: 0.009 angle: 1.59 clash: 0.3 rota: 0.64 rama: f: 96.30 o: 0.46 Z: -3.15 cb: 0.00 shift start/prev: 0.166 0.165 rws(prev):  1.000 rws:  1.000 n_fev: 101
0: Rw: 0.2251 Rf: 0.2893 Rf-Rw: 0.0642 bond: 0.009 angle: 1.59 clash: 0.3 rota: 0.64 rama: f: 96.30 o: 0.46 Z: -3.15 cb: 0.00 shift start/prev: 0.166 0.165 rws(prev):  1.000 rws:  0.667 n_fev: 101 (NEXT)
r_work: 0.27218 shift mean:   0.000 shift max:   0.000 1
r_work: 0.27079 shift mean:   0.002 shift max:   0.200 2
r_work: 0.27056 shift mean:   0.000 shift max:   0.026 3
r_work: 0.27028 shift mean:   0.000 shift max:   0.025 4
r_work: 0.26979 shift mean:   0.001 shift max:   0.039 5
r_work: 0.26917 shift mean:   0.001 shift max:   0.050 6
r_work: 0.26838 shift mean:   0.001 shift max:   0.056 7
r_work: 0.26737 shift mean:   0.002 shift max:   0.067 8
r_work: 0.26577 shift mean:   0.003 shift max:   0.101 9
r_work: 0.26450 shift mean:   0.002 shift max:   0.080 10
r_work: 0.26306 shift mean:   0.003 shift max:   0.097 11
r_work: 0.26157 shift mean:   0.003 shift max:   0.090 12
r_work: 0.26034 shift mean:   0.002 shift max:   0.070 13
r_work: 0.25871 shift mean:   0.003 shift max:   0.086 14
r_work: 0.25747 shift mean:   0.003 shift max:   0.063 15
r_work: 0.25609 shift mean:   0.003 shift max:   0.064 16
r_work: 0.25463 shift mean:   0.003 shift max:   0.067 17
r_work: 0.25336 shift mean:   0.003 shift max:   0.061 18
r_work: 0.25172 shift mean:   0.004 shift max:   0.075 19
r_work: 0.25042 shift mean:   0.003 shift max:   0.057 20
r_work: 0.24896 shift mean:   0.004 shift max:   0.065 21
r_work: 0.24763 shift mean:   0.003 shift max:   0.056 22
r_work: 0.24635 shift mean:   0.004 shift max:   0.057 23
r_work: 0.24496 shift mean:   0.004 shift max:   0.061 24
r_work: 0.24356 shift mean:   0.004 shift max:   0.058 25
r_work: 0.24214 shift mean:   0.004 shift max:   0.058 26
r_work: 0.24072 shift mean:   0.005 shift max:   0.058 27
r_work: 0.23942 shift mean:   0.004 shift max:   0.051 28
r_work: 0.23821 shift mean:   0.005 shift max:   0.050 29
r_work: 0.23691 shift mean:   0.004 shift max:   0.048 30
r_work: 0.23581 shift mean:   0.004 shift max:   0.046 31
r_work: 0.23472 shift mean:   0.004 shift max:   0.049 32
r_work: 0.23383 shift mean:   0.004 shift max:   0.045 33
r_work: 0.23290 shift mean:   0.004 shift max:   0.049 34
r_work: 0.23209 shift mean:   0.004 shift max:   0.044 35
r_work: 0.23123 shift mean:   0.004 shift max:   0.045 36
r_work: 0.23055 shift mean:   0.004 shift max:   0.040 37
r_work: 0.22983 shift mean:   0.004 shift max:   0.039 38
r_work: 0.22919 shift mean:   0.004 shift max:   0.035 39
r_work: 0.22863 shift mean:   0.004 shift max:   0.029 40
r_work: 0.22802 shift mean:   0.004 shift max:   0.030 41
r_work: 0.22753 shift mean:   0.004 shift max:   0.026 42
r_work: 0.22704 shift mean:   0.004 shift max:   0.026 43
r_work: 0.22653 shift mean:   0.004 shift max:   0.025 44
r_work: 0.22606 shift mean:   0.004 shift max:   0.025 45
r_work: 0.22567 shift mean:   0.004 shift max:   0.025 46
r_work: 0.22527 shift mean:   0.003 shift max:   0.023 47
r_work: 0.22475 shift mean:   0.004 shift max:   0.025 48
r_work: 0.22440 shift mean:   0.003 shift max:   0.020 49
r_work: 0.22396 shift mean:   0.004 shift max:   0.025 50
r_work: 0.22360 shift mean:   0.003 shift max:   0.019 51
r_work: 0.22317 shift mean:   0.004 shift max:   0.023 52
r_work: 0.22278 shift mean:   0.003 shift max:   0.021 53
r_work: 0.22236 shift mean:   0.003 shift max:   0.024 54
r_work: 0.22189 shift mean:   0.003 shift max:   0.024 55
r_work: 0.22144 shift mean:   0.003 shift max:   0.023 56
r_work: 0.22097 shift mean:   0.004 shift max:   0.026 57
r_work: 0.22057 shift mean:   0.003 shift max:   0.020 58
r_work: 0.22012 shift mean:   0.003 shift max:   0.022 59
r_work: 0.21966 shift mean:   0.003 shift max:   0.021 60
r_work: 0.21922 shift mean:   0.003 shift max:   0.020 61
r_work: 0.21879 shift mean:   0.003 shift max:   0.027 62
r_work: 0.21848 shift mean:   0.002 shift max:   0.019 63
r_work: 0.21813 shift mean:   0.003 shift max:   0.027 64
r_work: 0.21780 shift mean:   0.002 shift max:   0.023 65
r_work: 0.21745 shift mean:   0.002 shift max:   0.029 66
r_work: 0.21710 shift mean:   0.002 shift max:   0.030 67
r_work: 0.21680 shift mean:   0.002 shift max:   0.030 68
r_work: 0.21643 shift mean:   0.003 shift max:   0.033 69
r_work: 0.21621 shift mean:   0.002 shift max:   0.024 70
r_work: 0.21590 shift mean:   0.002 shift max:   0.028 71
r_work: 0.21569 shift mean:   0.002 shift max:   0.022 72
r_work: 0.21547 shift mean:   0.002 shift max:   0.021 73
r_work: 0.21516 shift mean:   0.002 shift max:   0.028 74
r_work: 0.21502 shift mean:   0.002 shift max:   0.020 75
r_work: 0.21481 shift mean:   0.002 shift max:   0.028 76
r_work: 0.21459 shift mean:   0.002 shift max:   0.028 77
r_work: 0.21442 shift mean:   0.002 shift max:   0.034 78
r_work: 0.21423 shift mean:   0.002 shift max:   0.035 79
r_work: 0.21407 shift mean:   0.003 shift max:   0.037 80
r_work: 0.21387 shift mean:   0.003 shift max:   0.039 81
r_work: 0.21374 shift mean:   0.002 shift max:   0.031 82
r_work: 0.21360 shift mean:   0.002 shift max:   0.038 83
r_work: 0.21349 shift mean:   0.002 shift max:   0.029 84
r_work: 0.21342 shift mean:   0.002 shift max:   0.030 85
r_work: 0.21337 shift mean:   0.002 shift max:   0.032 86
r_work: 0.21329 shift mean:   0.001 shift max:   0.022 87
r_work: 0.21323 shift mean:   0.001 shift max:   0.023 88
r_work: 0.21316 shift mean:   0.001 shift max:   0.019 89
r_work: 0.21310 shift mean:   0.001 shift max:   0.019 90
r_work: 0.21307 shift mean:   0.001 shift max:   0.018 91
r_work: 0.21300 shift mean:   0.001 shift max:   0.016 92
r_work: 0.21298 shift mean:   0.001 shift max:   0.019 93
r_work: 0.21293 shift mean:   0.001 shift max:   0.014 94
r_work: 0.21289 shift mean:   0.001 shift max:   0.015 95
r_work: 0.21286 shift mean:   0.001 shift max:   0.013 96
r_work: 0.21284 shift mean:   0.001 shift max:   0.011 97
r_work: 0.21281 shift mean:   0.001 shift max:   0.012 98
r_work: 0.21281 shift mean:   0.001 shift max:   0.008 99
r_work: 0.21277 shift mean:   0.001 shift max:   0.009 100
r_work: 0.21270 shift mean:   0.001 shift max:   0.007 101
1: Rw: 0.2127 Rf: 0.2895 Rf-Rw: 0.0768 bond: 0.009 angle: 1.62 clash: 0.3 rota: 0.64 rama: f: 95.83 o: 0.46 Z: -3.35 cb: 0.00 shift start/prev: 0.195 0.043 rws(prev):  0.667 rws:  0.667 n_fev: 101
1: Rw: 0.2127 Rf: 0.2895 Rf-Rw: 0.0768 bond: 0.009 angle: 1.62 clash: 0.3 rota: 0.64 rama: f: 95.83 o: 0.46 Z: -3.35 cb: 0.00 shift start/prev: 0.195 0.043 rws(prev):  0.667 rws:  0.444 n_fev: 101 (NEXT)
r_work: 0.27218 shift mean:   0.000 shift max:   0.000 1
r_work: 0.27019 shift mean:   0.002 shift max:   0.200 2
r_work: 0.26985 shift mean:   0.000 shift max:   0.027 3
r_work: 0.26937 shift mean:   0.001 shift max:   0.028 4
r_work: 0.26865 shift mean:   0.001 shift max:   0.044 5
r_work: 0.26760 shift mean:   0.001 shift max:   0.056 6
r_work: 0.26631 shift mean:   0.002 shift max:   0.063 7
r_work: 0.26457 shift mean:   0.003 shift max:   0.082 8
r_work: 0.26193 shift mean:   0.004 shift max:   0.118 9
r_work: 0.25993 shift mean:   0.003 shift max:   0.089 10
r_work: 0.25744 shift mean:   0.004 shift max:   0.112 11
r_work: 0.25552 shift mean:   0.003 shift max:   0.085 12
r_work: 0.25362 shift mean:   0.003 shift max:   0.077 13
r_work: 0.25093 shift mean:   0.005 shift max:   0.100 14
r_work: 0.24899 shift mean:   0.004 shift max:   0.069 15
r_work: 0.24672 shift mean:   0.005 shift max:   0.081 16
r_work: 0.24473 shift mean:   0.004 shift max:   0.071 17
r_work: 0.24274 shift mean:   0.005 shift max:   0.073 18
r_work: 0.24089 shift mean:   0.005 shift max:   0.068 19
r_work: 0.23902 shift mean:   0.005 shift max:   0.067 20
r_work: 0.23711 shift mean:   0.005 shift max:   0.067 21
r_work: 0.23530 shift mean:   0.005 shift max:   0.066 22
r_work: 0.23359 shift mean:   0.005 shift max:   0.061 23
r_work: 0.23182 shift mean:   0.006 shift max:   0.061 24
r_work: 0.23030 shift mean:   0.005 shift max:   0.055 25
r_work: 0.22876 shift mean:   0.006 shift max:   0.053 26
r_work: 0.22722 shift mean:   0.006 shift max:   0.053 27
r_work: 0.22560 shift mean:   0.006 shift max:   0.054 28
r_work: 0.22420 shift mean:   0.006 shift max:   0.053 29
r_work: 0.22289 shift mean:   0.006 shift max:   0.058 30
r_work: 0.22154 shift mean:   0.006 shift max:   0.063 31
r_work: 0.22050 shift mean:   0.005 shift max:   0.058 32
r_work: 0.21948 shift mean:   0.005 shift max:   0.061 33
r_work: 0.21869 shift mean:   0.005 shift max:   0.053 34
r_work: 0.21784 shift mean:   0.005 shift max:   0.058 35
r_work: 0.21721 shift mean:   0.005 shift max:   0.048 36
r_work: 0.21653 shift mean:   0.005 shift max:   0.047 37
r_work: 0.21588 shift mean:   0.005 shift max:   0.043 38
r_work: 0.21536 shift mean:   0.005 shift max:   0.034 39
r_work: 0.21485 shift mean:   0.005 shift max:   0.030 40
r_work: 0.21438 shift mean:   0.004 shift max:   0.030 41
r_work: 0.21392 shift mean:   0.005 shift max:   0.032 42
r_work: 0.21356 shift mean:   0.004 shift max:   0.031 43
r_work: 0.21322 shift mean:   0.004 shift max:   0.033 44
r_work: 0.21286 shift mean:   0.004 shift max:   0.028 45
r_work: 0.21250 shift mean:   0.004 shift max:   0.029 46
r_work: 0.21213 shift mean:   0.004 shift max:   0.027 47
r_work: 0.21178 shift mean:   0.004 shift max:   0.026 48
r_work: 0.21137 shift mean:   0.004 shift max:   0.024 49
r_work: 0.21099 shift mean:   0.004 shift max:   0.026 50
r_work: 0.21062 shift mean:   0.004 shift max:   0.028 51
r_work: 0.21023 shift mean:   0.004 shift max:   0.028 52
r_work: 0.20985 shift mean:   0.004 shift max:   0.030 53
r_work: 0.20945 shift mean:   0.004 shift max:   0.029 54
r_work: 0.20905 shift mean:   0.003 shift max:   0.028 55
r_work: 0.20857 shift mean:   0.003 shift max:   0.027 56
r_work: 0.20818 shift mean:   0.003 shift max:   0.025 57
r_work: 0.20775 shift mean:   0.003 shift max:   0.022 58
r_work: 0.20741 shift mean:   0.003 shift max:   0.019 59
r_work: 0.20705 shift mean:   0.003 shift max:   0.021 60
r_work: 0.20674 shift mean:   0.003 shift max:   0.023 61
r_work: 0.20639 shift mean:   0.003 shift max:   0.025 62
r_work: 0.20601 shift mean:   0.003 shift max:   0.028 63
r_work: 0.20571 shift mean:   0.003 shift max:   0.027 64
r_work: 0.20542 shift mean:   0.003 shift max:   0.031 65
r_work: 0.20512 shift mean:   0.002 shift max:   0.027 66
r_work: 0.20479 shift mean:   0.003 shift max:   0.032 67
r_work: 0.20454 shift mean:   0.002 shift max:   0.025 68
r_work: 0.20423 shift mean:   0.003 shift max:   0.029 69
r_work: 0.20398 shift mean:   0.002 shift max:   0.024 70
r_work: 0.20374 shift mean:   0.003 shift max:   0.026 71
r_work: 0.20350 shift mean:   0.003 shift max:   0.025 72
r_work: 0.20331 shift mean:   0.003 shift max:   0.025 73
r_work: 0.20304 shift mean:   0.003 shift max:   0.029 74
r_work: 0.20281 shift mean:   0.002 shift max:   0.026 75
r_work: 0.20258 shift mean:   0.003 shift max:   0.034 76
r_work: 0.20244 shift mean:   0.002 shift max:   0.027 77
r_work: 0.20224 shift mean:   0.003 shift max:   0.035 78
r_work: 0.20212 shift mean:   0.002 shift max:   0.030 79
r_work: 0.20192 shift mean:   0.003 shift max:   0.035 80
r_work: 0.20174 shift mean:   0.003 shift max:   0.035 81
r_work: 0.20160 shift mean:   0.002 shift max:   0.036 82
r_work: 0.20142 shift mean:   0.003 shift max:   0.040 83
r_work: 0.20127 shift mean:   0.002 shift max:   0.031 84
r_work: 0.20117 shift mean:   0.002 shift max:   0.039 85
r_work: 0.20101 shift mean:   0.002 shift max:   0.029 86
r_work: 0.20090 shift mean:   0.002 shift max:   0.035 87
r_work: 0.20082 shift mean:   0.002 shift max:   0.027 88
r_work: 0.20071 shift mean:   0.002 shift max:   0.027 89
r_work: 0.20064 shift mean:   0.002 shift max:   0.027 90
r_work: 0.20056 shift mean:   0.002 shift max:   0.023 91
r_work: 0.20046 shift mean:   0.002 shift max:   0.025 92
r_work: 0.20035 shift mean:   0.001 shift max:   0.018 93
r_work: 0.20029 shift mean:   0.002 shift max:   0.021 94
r_work: 0.20024 shift mean:   0.001 shift max:   0.015 95
r_work: 0.20020 shift mean:   0.001 shift max:   0.016 96
r_work: 0.20013 shift mean:   0.001 shift max:   0.013 97
r_work: 0.20007 shift mean:   0.001 shift max:   0.012 98
r_work: 0.19997 shift mean:   0.001 shift max:   0.011 99
r_work: 0.19990 shift mean:   0.001 shift max:   0.009 100
r_work: 0.19979 shift mean:   0.002 shift max:   0.010 101
2: Rw: 0.1998 Rf: 0.2915 Rf-Rw: 0.0917 bond: 0.010 angle: 1.68 clash: 0.3 rota: 0.64 rama: f: 95.37 o: 0.00 Z: -3.66 cb: 0.00 shift start/prev: 0.236 0.053 rws(prev):  0.444 rws:  0.444 n_fev: 101
2: Rw: 0.1998 Rf: 0.2915 Rf-Rw: 0.0917 bond: 0.010 angle: 1.68 clash: 0.3 rota: 0.64 rama: f: 95.37 o: 0.00 Z: -3.66 cb: 0.00 shift start/prev: 0.236 0.053 rws(prev):  0.444 rws:  0.296 n_fev: 101 (NEXT)
r_work: 0.27218 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26927 shift mean:   0.002 shift max:   0.200 2
r_work: 0.26873 shift mean:   0.001 shift max:   0.030 3
r_work: 0.26800 shift mean:   0.001 shift max:   0.033 4
r_work: 0.26668 shift mean:   0.001 shift max:   0.053 5
r_work: 0.26491 shift mean:   0.002 shift max:   0.068 6
r_work: 0.26243 shift mean:   0.003 shift max:   0.081 7
r_work: 0.25888 shift mean:   0.005 shift max:   0.120 8
r_work: 0.25557 shift mean:   0.005 shift max:   0.112 9
r_work: 0.25219 shift mean:   0.005 shift max:   0.113 10
r_work: 0.24908 shift mean:   0.005 shift max:   0.101 11
r_work: 0.24615 shift mean:   0.005 shift max:   0.088 12
r_work: 0.24248 shift mean:   0.007 shift max:   0.109 13
r_work: 0.23933 shift mean:   0.006 shift max:   0.084 14
r_work: 0.23635 shift mean:   0.006 shift max:   0.084 15
r_work: 0.23346 shift mean:   0.006 shift max:   0.082 16
r_work: 0.23075 shift mean:   0.007 shift max:   0.080 17
r_work: 0.22871 shift mean:   0.006 shift max:   0.066 18
r_work: 0.22637 shift mean:   0.007 shift max:   0.075 19
r_work: 0.22441 shift mean:   0.006 shift max:   0.060 20
r_work: 0.22222 shift mean:   0.007 shift max:   0.069 21
r_work: 0.22026 shift mean:   0.007 shift max:   0.062 22
r_work: 0.21835 shift mean:   0.007 shift max:   0.059 23
r_work: 0.21643 shift mean:   0.008 shift max:   0.060 24
r_work: 0.21487 shift mean:   0.007 shift max:   0.053 25
r_work: 0.21321 shift mean:   0.008 shift max:   0.064 26
r_work: 0.21192 shift mean:   0.007 shift max:   0.067 27
r_work: 0.21079 shift mean:   0.006 shift max:   0.064 28
r_work: 0.20947 shift mean:   0.007 shift max:   0.080 29
r_work: 0.20856 shift mean:   0.005 shift max:   0.057 30
r_work: 0.20760 shift mean:   0.006 shift max:   0.069 31
r_work: 0.20685 shift mean:   0.006 shift max:   0.062 32
r_work: 0.20605 shift mean:   0.006 shift max:   0.062 33
r_work: 0.20531 shift mean:   0.007 shift max:   0.066 34
r_work: 0.20481 shift mean:   0.005 shift max:   0.044 35
r_work: 0.20420 shift mean:   0.006 shift max:   0.039 36
r_work: 0.20378 shift mean:   0.005 shift max:   0.034 37
r_work: 0.20328 shift mean:   0.006 shift max:   0.032 38
r_work: 0.20274 shift mean:   0.005 shift max:   0.034 39
r_work: 0.20235 shift mean:   0.005 shift max:   0.032 40
r_work: 0.20191 shift mean:   0.006 shift max:   0.039 41
r_work: 0.20152 shift mean:   0.005 shift max:   0.032 42
r_work: 0.20116 shift mean:   0.005 shift max:   0.032 43
r_work: 0.20071 shift mean:   0.005 shift max:   0.032 44
r_work: 0.20044 shift mean:   0.004 shift max:   0.028 45
r_work: 0.19995 shift mean:   0.005 shift max:   0.029 46
r_work: 0.19957 shift mean:   0.004 shift max:   0.029 47
r_work: 0.19917 shift mean:   0.004 shift max:   0.033 48
r_work: 0.19880 shift mean:   0.004 shift max:   0.034 49
r_work: 0.19843 shift mean:   0.004 shift max:   0.034 50
r_work: 0.19799 shift mean:   0.004 shift max:   0.035 51
r_work: 0.19756 shift mean:   0.004 shift max:   0.032 52
r_work: 0.19717 shift mean:   0.004 shift max:   0.032 53
r_work: 0.19678 shift mean:   0.004 shift max:   0.025 54
r_work: 0.19629 shift mean:   0.004 shift max:   0.028 55
r_work: 0.19592 shift mean:   0.003 shift max:   0.022 56
r_work: 0.19545 shift mean:   0.004 shift max:   0.025 57
r_work: 0.19510 shift mean:   0.003 shift max:   0.023 58
r_work: 0.19468 shift mean:   0.004 shift max:   0.025 59
r_work: 0.19432 shift mean:   0.004 shift max:   0.027 60
r_work: 0.19393 shift mean:   0.003 shift max:   0.028 61
r_work: 0.19358 shift mean:   0.003 shift max:   0.030 62
r_work: 0.19322 shift mean:   0.003 shift max:   0.029 63
r_work: 0.19288 shift mean:   0.003 shift max:   0.032 64
r_work: 0.19261 shift mean:   0.003 shift max:   0.029 65
r_work: 0.19229 shift mean:   0.003 shift max:   0.032 66
r_work: 0.19203 shift mean:   0.003 shift max:   0.028 67
r_work: 0.19174 shift mean:   0.003 shift max:   0.033 68
r_work: 0.19151 shift mean:   0.003 shift max:   0.032 69
r_work: 0.19123 shift mean:   0.003 shift max:   0.036 70
r_work: 0.19102 shift mean:   0.003 shift max:   0.034 71
r_work: 0.19085 shift mean:   0.003 shift max:   0.038 72
r_work: 0.19065 shift mean:   0.003 shift max:   0.035 73
r_work: 0.19048 shift mean:   0.003 shift max:   0.036 74
r_work: 0.19029 shift mean:   0.003 shift max:   0.038 75
r_work: 0.19017 shift mean:   0.003 shift max:   0.037 76
r_work: 0.19001 shift mean:   0.003 shift max:   0.037 77
r_work: 0.18988 shift mean:   0.003 shift max:   0.037 78
r_work: 0.18972 shift mean:   0.002 shift max:   0.036 79
r_work: 0.18958 shift mean:   0.002 shift max:   0.034 80
r_work: 0.18946 shift mean:   0.002 shift max:   0.030 81
r_work: 0.18937 shift mean:   0.002 shift max:   0.030 82
r_work: 0.18927 shift mean:   0.002 shift max:   0.026 83
r_work: 0.18923 shift mean:   0.002 shift max:   0.024 84
r_work: 0.18911 shift mean:   0.002 shift max:   0.024 85
r_work: 0.18904 shift mean:   0.002 shift max:   0.019 86
r_work: 0.18897 shift mean:   0.002 shift max:   0.019 87
r_work: 0.18890 shift mean:   0.002 shift max:   0.017 88
r_work: 0.18880 shift mean:   0.001 shift max:   0.014 89
r_work: 0.18874 shift mean:   0.002 shift max:   0.014 90
r_work: 0.18864 shift mean:   0.001 shift max:   0.014 91
r_work: 0.18859 shift mean:   0.002 shift max:   0.013 92
r_work: 0.18852 shift mean:   0.001 shift max:   0.012 93
r_work: 0.18846 shift mean:   0.001 shift max:   0.010 94
r_work: 0.18835 shift mean:   0.002 shift max:   0.011 95
r_work: 0.18828 shift mean:   0.002 shift max:   0.011 96
r_work: 0.18818 shift mean:   0.002 shift max:   0.011 97
r_work: 0.18814 shift mean:   0.001 shift max:   0.010 98
r_work: 0.18811 shift mean:   0.002 shift max:   0.012 99
r_work: 0.18801 shift mean:   0.001 shift max:   0.010 100
r_work: 0.18791 shift mean:   0.002 shift max:   0.011 101
3: Rw: 0.1879 Rf: 0.2915 Rf-Rw: 0.1036 bond: 0.010 angle: 1.78 clash: 0.6 rota: 0.64 rama: f: 96.30 o: 0.00 Z: -3.85 cb: 0.00 shift start/prev: 0.270 0.049 rws(prev):  0.296 rws:  0.296 n_fev: 101
3: Rw: 0.1879 Rf: 0.2915 Rf-Rw: 0.1036 bond: 0.010 angle: 1.78 clash: 0.6 rota: 0.64 rama: f: 96.30 o: 0.00 Z: -3.85 cb: 0.00 shift start/prev: 0.270 0.049 rws(prev):  0.296 rws:  0.444 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2893
Best restraints scale: 1.0
Best Rwork, Rfree (at refinement start): 0.2375 0.2809
At refinement start
 Rw: 0.2375 Rf: 0.2809 Rf-Rw: 0.0435 bond: 0.009 angle: 1.59 clash: 0.3 rota: 0.64 rama: f: 96.30 o: 0.46 Z: -3.15 cb: 0.00 shift start/prev: 0.166 0.140 
Refinement:
r_work: 0.23745 shift mean:   0.000 shift max:   0.000 1
r_work: 0.23195 shift mean:   0.005 shift max:   0.076 2
r_work: 0.23492 shift mean:   0.003 shift max:   0.041 3
r_work: 0.23526 shift mean:   0.000 shift max:   0.006 4
r_work: 0.23549 shift mean:   0.000 shift max:   0.005 5
r_work: 0.23564 shift mean:   0.000 shift max:   0.004 6
r_work: 0.23574 shift mean:   0.000 shift max:   0.003 7
r_work: 0.23577 shift mean:   0.000 shift max:   0.003 8
r_work: 0.23578 shift mean:   0.000 shift max:   0.002 9
r_work: 0.23578 shift mean:   0.000 shift max:   0.002 10
r_work: 0.23577 shift mean:   0.000 shift max:   0.001 11
r_work: 0.23574 shift mean:   0.000 shift max:   0.001 12
r_work: 0.23570 shift mean:   0.000 shift max:   0.001 13
r_work: 0.23562 shift mean:   0.000 shift max:   0.002 14
r_work: 0.23549 shift mean:   0.000 shift max:   0.002 15
r_work: 0.23531 shift mean:   0.000 shift max:   0.003 16
r_work: 0.23503 shift mean:   0.001 shift max:   0.005 17
r_work: 0.23452 shift mean:   0.001 shift max:   0.007 18
r_work: 0.23373 shift mean:   0.002 shift max:   0.011 19
r_work: 0.23221 shift mean:   0.003 shift max:   0.021 20
r_work: 0.23143 shift mean:   0.002 shift max:   0.012 21
r_work: 0.23062 shift mean:   0.002 shift max:   0.012 22
r_work: 0.22951 shift mean:   0.002 shift max:   0.017 23
r_work: 0.22884 shift mean:   0.002 shift max:   0.012 24
r_work: 0.22807 shift mean:   0.002 shift max:   0.013 25
r_work: 0.22714 shift mean:   0.002 shift max:   0.017 26
r_work: 0.22641 shift mean:   0.002 shift max:   0.014 27
r_work: 0.22559 shift mean:   0.003 shift max:   0.018 28
r_work: 0.22481 shift mean:   0.002 shift max:   0.015 29
r_work: 0.22391 shift mean:   0.003 shift max:   0.020 30
r_work: 0.22330 shift mean:   0.002 shift max:   0.017 31
r_work: 0.22258 shift mean:   0.003 shift max:   0.020 32
r_work: 0.22190 shift mean:   0.003 shift max:   0.022 33
r_work: 0.22129 shift mean:   0.003 shift max:   0.022 34
r_work: 0.22063 shift mean:   0.003 shift max:   0.024 35
r_work: 0.22012 shift mean:   0.003 shift max:   0.021 36
r_work: 0.21956 shift mean:   0.003 shift max:   0.023 37
r_work: 0.21916 shift mean:   0.003 shift max:   0.021 38
r_work: 0.21879 shift mean:   0.003 shift max:   0.018 39
r_work: 0.21842 shift mean:   0.003 shift max:   0.021 40
r_work: 0.21817 shift mean:   0.002 shift max:   0.016 41
r_work: 0.21794 shift mean:   0.003 shift max:   0.018 42
r_work: 0.21765 shift mean:   0.003 shift max:   0.020 43
r_work: 0.21751 shift mean:   0.002 shift max:   0.018 44
r_work: 0.21739 shift mean:   0.002 shift max:   0.018 45
r_work: 0.21728 shift mean:   0.002 shift max:   0.014 46
r_work: 0.21718 shift mean:   0.002 shift max:   0.016 47
r_work: 0.21714 shift mean:   0.002 shift max:   0.014 48
r_work: 0.21708 shift mean:   0.002 shift max:   0.013 49
r_work: 0.21706 shift mean:   0.002 shift max:   0.016 50
r_work: 0.21703 shift mean:   0.001 shift max:   0.012 51
r_work: 0.21703 shift mean:   0.002 shift max:   0.015 52
0: Rw: 0.2170 Rf: 0.2845 Rf-Rw: 0.0675 bond: 0.009 angle: 1.65 clash: 0.3 rota: 0.64 rama: f: 95.83 o: 0.46 Z: -3.37 cb: 0.00 shift start/prev: 0.225 0.074 n_fev: 52
r_work: 0.21703 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21391 shift mean:   0.005 shift max:   0.082 2
r_work: 0.21611 shift mean:   0.003 shift max:   0.058 3
r_work: 0.21624 shift mean:   0.000 shift max:   0.004 4
r_work: 0.21633 shift mean:   0.000 shift max:   0.003 5
r_work: 0.21639 shift mean:   0.000 shift max:   0.003 6
r_work: 0.21640 shift mean:   0.000 shift max:   0.002 7
r_work: 0.21640 shift mean:   0.000 shift max:   0.002 8
r_work: 0.21640 shift mean:   0.000 shift max:   0.001 9
r_work: 0.21638 shift mean:   0.000 shift max:   0.001 10
r_work: 0.21635 shift mean:   0.000 shift max:   0.001 11
r_work: 0.21631 shift mean:   0.000 shift max:   0.001 12
r_work: 0.21627 shift mean:   0.000 shift max:   0.001 13
r_work: 0.21621 shift mean:   0.000 shift max:   0.001 14
r_work: 0.21613 shift mean:   0.000 shift max:   0.002 15
r_work: 0.21601 shift mean:   0.000 shift max:   0.003 16
r_work: 0.21582 shift mean:   0.000 shift max:   0.004 17
r_work: 0.21551 shift mean:   0.001 shift max:   0.006 18
r_work: 0.21507 shift mean:   0.001 shift max:   0.008 19
r_work: 0.21438 shift mean:   0.002 shift max:   0.013 20
r_work: 0.21408 shift mean:   0.001 shift max:   0.006 21
r_work: 0.21380 shift mean:   0.001 shift max:   0.005 22
r_work: 0.21350 shift mean:   0.001 shift max:   0.006 23
r_work: 0.21325 shift mean:   0.001 shift max:   0.005 24
r_work: 0.21303 shift mean:   0.001 shift max:   0.005 25
r_work: 0.21281 shift mean:   0.001 shift max:   0.006 26
r_work: 0.21260 shift mean:   0.001 shift max:   0.005 27
r_work: 0.21236 shift mean:   0.001 shift max:   0.007 28
r_work: 0.21204 shift mean:   0.001 shift max:   0.011 29
r_work: 0.21167 shift mean:   0.002 shift max:   0.012 30
r_work: 0.21134 shift mean:   0.002 shift max:   0.015 31
r_work: 0.21093 shift mean:   0.002 shift max:   0.017 32
r_work: 0.21059 shift mean:   0.002 shift max:   0.018 33
r_work: 0.21025 shift mean:   0.003 shift max:   0.022 34
r_work: 0.20985 shift mean:   0.003 shift max:   0.024 35
r_work: 0.20945 shift mean:   0.003 shift max:   0.025 36
r_work: 0.20908 shift mean:   0.004 shift max:   0.029 37
r_work: 0.20874 shift mean:   0.003 shift max:   0.027 38
r_work: 0.20843 shift mean:   0.004 shift max:   0.029 39
r_work: 0.20822 shift mean:   0.003 shift max:   0.024 40
r_work: 0.20800 shift mean:   0.004 shift max:   0.027 41
r_work: 0.20783 shift mean:   0.003 shift max:   0.020 42
r_work: 0.20768 shift mean:   0.003 shift max:   0.022 43
r_work: 0.20758 shift mean:   0.003 shift max:   0.019 44
r_work: 0.20747 shift mean:   0.003 shift max:   0.018 45
r_work: 0.20739 shift mean:   0.002 shift max:   0.016 46
r_work: 0.20731 shift mean:   0.002 shift max:   0.014 47
r_work: 0.20721 shift mean:   0.002 shift max:   0.014 48
r_work: 0.20714 shift mean:   0.002 shift max:   0.011 49
r_work: 0.20710 shift mean:   0.002 shift max:   0.012 50
r_work: 0.20698 shift mean:   0.002 shift max:   0.011 51
r_work: 0.20690 shift mean:   0.002 shift max:   0.011 52
1: Rw: 0.2069 Rf: 0.2870 Rf-Rw: 0.0801 bond: 0.009 angle: 1.67 clash: 0.3 rota: 0.64 rama: f: 95.37 o: 0.46 Z: -3.58 cb: 0.00 shift start/prev: 0.268 0.067 n_fev: 52
r_work: 0.20690 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20473 shift mean:   0.003 shift max:   0.024 2
r_work: 0.20473 shift mean:   0.000 shift max:   0.000 3
r_work: 0.20501 shift mean:   0.000 shift max:   0.003 4
r_work: 0.20519 shift mean:   0.000 shift max:   0.002 5
r_work: 0.20533 shift mean:   0.000 shift max:   0.001 6
r_work: 0.20545 shift mean:   0.000 shift max:   0.001 7
r_work: 0.20550 shift mean:   0.000 shift max:   0.001 8
r_work: 0.20555 shift mean:   0.000 shift max:   0.001 9
r_work: 0.20556 shift mean:   0.000 shift max:   0.001 10
r_work: 0.20559 shift mean:   0.000 shift max:   0.002 11
r_work: 0.20561 shift mean:   0.000 shift max:   0.002 12
r_work: 0.20562 shift mean:   0.000 shift max:   0.002 13
r_work: 0.20562 shift mean:   0.000 shift max:   0.002 14
r_work: 0.20560 shift mean:   0.000 shift max:   0.003 15
r_work: 0.20556 shift mean:   0.000 shift max:   0.004 16
r_work: 0.20544 shift mean:   0.001 shift max:   0.007 17
r_work: 0.20521 shift mean:   0.001 shift max:   0.011 18
r_work: 0.20495 shift mean:   0.001 shift max:   0.013 19
r_work: 0.20465 shift mean:   0.001 shift max:   0.012 20
r_work: 0.20427 shift mean:   0.001 shift max:   0.015 21
r_work: 0.20405 shift mean:   0.001 shift max:   0.011 22
r_work: 0.20379 shift mean:   0.001 shift max:   0.010 23
r_work: 0.20355 shift mean:   0.001 shift max:   0.011 24
r_work: 0.20334 shift mean:   0.001 shift max:   0.010 25
r_work: 0.20312 shift mean:   0.001 shift max:   0.012 26
r_work: 0.20290 shift mean:   0.001 shift max:   0.012 27
r_work: 0.20269 shift mean:   0.001 shift max:   0.015 28
r_work: 0.20252 shift mean:   0.001 shift max:   0.016 29
r_work: 0.20232 shift mean:   0.001 shift max:   0.019 30
r_work: 0.20217 shift mean:   0.001 shift max:   0.019 31
r_work: 0.20207 shift mean:   0.002 shift max:   0.023 32
r_work: 0.20201 shift mean:   0.001 shift max:   0.020 33
r_work: 0.20196 shift mean:   0.002 shift max:   0.023 34
r_work: 0.20195 shift mean:   0.001 shift max:   0.019 35
r_work: 0.20194 shift mean:   0.001 shift max:   0.020 36
r_work: 0.20197 shift mean:   0.001 shift max:   0.021 37
r_work: 0.20202 shift mean:   0.001 shift max:   0.018 38
r_work: 0.20202 shift mean:   0.001 shift max:   0.020 39
r_work: 0.20204 shift mean:   0.001 shift max:   0.016 40
r_work: 0.20206 shift mean:   0.001 shift max:   0.017 41
r_work: 0.20207 shift mean:   0.001 shift max:   0.016 42
r_work: 0.20209 shift mean:   0.001 shift max:   0.014 43
r_work: 0.20211 shift mean:   0.001 shift max:   0.016 44
r_work: 0.20212 shift mean:   0.001 shift max:   0.013 45
r_work: 0.20212 shift mean:   0.001 shift max:   0.017 46
r_work: 0.20214 shift mean:   0.001 shift max:   0.014 47
r_work: 0.20209 shift mean:   0.001 shift max:   0.018 48
r_work: 0.20205 shift mean:   0.001 shift max:   0.017 49
r_work: 0.20202 shift mean:   0.002 shift max:   0.021 50
r_work: 0.20193 shift mean:   0.002 shift max:   0.022 51
r_work: 0.20187 shift mean:   0.002 shift max:   0.020 52
2: Rw: 0.2019 Rf: 0.2899 Rf-Rw: 0.0880 bond: 0.009 angle: 1.69 clash: 0.3 rota: 0.64 rama: f: 95.37 o: 0.46 Z: -3.56 cb: 0.00 shift start/prev: 0.289 0.037 n_fev: 52
r_work: 0.20187 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20069 shift mean:   0.002 shift max:   0.047 2
r_work: 0.20146 shift mean:   0.002 shift max:   0.032 3
r_work: 0.20151 shift mean:   0.000 shift max:   0.002 4
r_work: 0.20155 shift mean:   0.000 shift max:   0.002 5
r_work: 0.20157 shift mean:   0.000 shift max:   0.002 6
r_work: 0.20157 shift mean:   0.000 shift max:   0.001 7
r_work: 0.20158 shift mean:   0.000 shift max:   0.001 8
r_work: 0.20158 shift mean:   0.000 shift max:   0.001 9
r_work: 0.20156 shift mean:   0.000 shift max:   0.001 10
r_work: 0.20154 shift mean:   0.000 shift max:   0.001 11
r_work: 0.20153 shift mean:   0.000 shift max:   0.001 12
r_work: 0.20151 shift mean:   0.000 shift max:   0.001 13
r_work: 0.20150 shift mean:   0.000 shift max:   0.001 14
r_work: 0.20144 shift mean:   0.000 shift max:   0.001 15
r_work: 0.20138 shift mean:   0.000 shift max:   0.002 16
r_work: 0.20126 shift mean:   0.000 shift max:   0.003 17
r_work: 0.20108 shift mean:   0.001 shift max:   0.005 18
r_work: 0.20085 shift mean:   0.001 shift max:   0.007 19
r_work: 0.20072 shift mean:   0.000 shift max:   0.004 20
r_work: 0.20059 shift mean:   0.000 shift max:   0.004 21
r_work: 0.20047 shift mean:   0.000 shift max:   0.004 22
r_work: 0.20036 shift mean:   0.000 shift max:   0.004 23
r_work: 0.20024 shift mean:   0.001 shift max:   0.005 24
r_work: 0.20012 shift mean:   0.000 shift max:   0.004 25
r_work: 0.20001 shift mean:   0.001 shift max:   0.006 26
r_work: 0.19989 shift mean:   0.001 shift max:   0.006 27
r_work: 0.19975 shift mean:   0.001 shift max:   0.007 28
r_work: 0.19964 shift mean:   0.001 shift max:   0.007 29
r_work: 0.19951 shift mean:   0.001 shift max:   0.008 30
r_work: 0.19939 shift mean:   0.001 shift max:   0.009 31
r_work: 0.19927 shift mean:   0.001 shift max:   0.010 32
r_work: 0.19920 shift mean:   0.001 shift max:   0.010 33
r_work: 0.19908 shift mean:   0.001 shift max:   0.013 34
r_work: 0.19896 shift mean:   0.001 shift max:   0.012 35
r_work: 0.19883 shift mean:   0.002 shift max:   0.015 36
r_work: 0.19872 shift mean:   0.001 shift max:   0.013 37
r_work: 0.19861 shift mean:   0.002 shift max:   0.016 38
r_work: 0.19853 shift mean:   0.002 shift max:   0.013 39
r_work: 0.19847 shift mean:   0.002 shift max:   0.014 40
r_work: 0.19841 shift mean:   0.002 shift max:   0.013 41
r_work: 0.19841 shift mean:   0.002 shift max:   0.011 42
r_work: 0.19837 shift mean:   0.002 shift max:   0.011 43
r_work: 0.19836 shift mean:   0.001 shift max:   0.009 44
r_work: 0.19831 shift mean:   0.001 shift max:   0.009 45
r_work: 0.19832 shift mean:   0.001 shift max:   0.008 46
r_work: 0.19830 shift mean:   0.001 shift max:   0.007 47
r_work: 0.19829 shift mean:   0.001 shift max:   0.009 48
r_work: 0.19827 shift mean:   0.001 shift max:   0.008 49
r_work: 0.19827 shift mean:   0.001 shift max:   0.011 50
r_work: 0.19825 shift mean:   0.001 shift max:   0.010 51
r_work: 0.19821 shift mean:   0.001 shift max:   0.017 52
3: Rw: 0.1982 Rf: 0.2895 Rf-Rw: 0.0913 bond: 0.009 angle: 1.70 clash: 0.3 rota: 0.64 rama: f: 95.37 o: 0.46 Z: -3.66 cb: 0.00 shift start/prev: 0.308 0.035 n_fev: 52
r_work: 0.19821 shift mean:   0.000 shift max:   0.000 1
r_work: 0.19718 shift mean:   0.002 shift max:   0.103 2
r_work: 0.19804 shift mean:   0.002 shift max:   0.087 3
r_work: 0.19806 shift mean:   0.000 shift max:   0.002 4
r_work: 0.19807 shift mean:   0.000 shift max:   0.002 5
r_work: 0.19807 shift mean:   0.000 shift max:   0.002 6
r_work: 0.19806 shift mean:   0.000 shift max:   0.001 7
r_work: 0.19805 shift mean:   0.000 shift max:   0.001 8
r_work: 0.19804 shift mean:   0.000 shift max:   0.001 9
r_work: 0.19803 shift mean:   0.000 shift max:   0.001 10
r_work: 0.19801 shift mean:   0.000 shift max:   0.001 11
r_work: 0.19799 shift mean:   0.000 shift max:   0.001 12
r_work: 0.19797 shift mean:   0.000 shift max:   0.001 13
r_work: 0.19792 shift mean:   0.000 shift max:   0.002 14
r_work: 0.19787 shift mean:   0.000 shift max:   0.002 15
r_work: 0.19776 shift mean:   0.000 shift max:   0.004 16
r_work: 0.19762 shift mean:   0.000 shift max:   0.006 17
r_work: 0.19740 shift mean:   0.001 shift max:   0.009 18
r_work: 0.19729 shift mean:   0.000 shift max:   0.005 19
r_work: 0.19720 shift mean:   0.000 shift max:   0.005 20
r_work: 0.19709 shift mean:   0.001 shift max:   0.007 21
r_work: 0.19699 shift mean:   0.000 shift max:   0.005 22
r_work: 0.19691 shift mean:   0.001 shift max:   0.006 23
r_work: 0.19680 shift mean:   0.001 shift max:   0.007 24
r_work: 0.19672 shift mean:   0.001 shift max:   0.007 25
r_work: 0.19661 shift mean:   0.001 shift max:   0.009 26
r_work: 0.19652 shift mean:   0.001 shift max:   0.007 27
r_work: 0.19644 shift mean:   0.001 shift max:   0.009 28
r_work: 0.19639 shift mean:   0.001 shift max:   0.006 29
r_work: 0.19634 shift mean:   0.001 shift max:   0.007 30
r_work: 0.19629 shift mean:   0.001 shift max:   0.007 31
r_work: 0.19627 shift mean:   0.001 shift max:   0.006 32
r_work: 0.19623 shift mean:   0.001 shift max:   0.006 33
r_work: 0.19623 shift mean:   0.001 shift max:   0.005 34
r_work: 0.19622 shift mean:   0.001 shift max:   0.006 35
r_work: 0.19623 shift mean:   0.001 shift max:   0.006 36
r_work: 0.19622 shift mean:   0.001 shift max:   0.005 37
r_work: 0.19621 shift mean:   0.001 shift max:   0.006 38
r_work: 0.19623 shift mean:   0.001 shift max:   0.005 39
r_work: 0.19623 shift mean:   0.001 shift max:   0.006 40
r_work: 0.19622 shift mean:   0.001 shift max:   0.005 41
r_work: 0.19626 shift mean:   0.001 shift max:   0.006 42
r_work: 0.19627 shift mean:   0.001 shift max:   0.005 43
r_work: 0.19627 shift mean:   0.001 shift max:   0.005 44
r_work: 0.19628 shift mean:   0.001 shift max:   0.005 45
r_work: 0.19629 shift mean:   0.001 shift max:   0.005 46
r_work: 0.19629 shift mean:   0.001 shift max:   0.005 47
r_work: 0.19623 shift mean:   0.001 shift max:   0.005 48
r_work: 0.19621 shift mean:   0.001 shift max:   0.006 49
r_work: 0.19617 shift mean:   0.001 shift max:   0.008 50
r_work: 0.19615 shift mean:   0.001 shift max:   0.007 51
r_work: 0.19608 shift mean:   0.001 shift max:   0.012 52
4: Rw: 0.1961 Rf: 0.2926 Rf-Rw: 0.0965 bond: 0.009 angle: 1.71 clash: 0.3 rota: 1.28 rama: f: 95.37 o: 0.46 Z: -3.64 cb: 0.00 shift start/prev: 0.319 0.022 n_fev: 52
At refinement end:
 Rw: 0.1961 Rf: 0.2926 Rf-Rw: 0.0965 bond: 0.009 angle: 1.71 clash: 0.3 rota: 1.28 rama: f: 95.37 o: 0.46 Z: -3.64 cb: 0.00 shift start/prev: 0.319 0.022 
Best Rwork, Rfree (after refinement): 0.1961 0.2926
See 4xcr_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 454.36 seconds
wall clock time: 7 minutes 54.66 seconds (474.66 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)