Starting qr.refine
on Tue May 21 01:56:15 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1wl3/1wl3.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1wl3.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/1wl3/1wl3.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1wl3/1wl3.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1wl3.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1wl3.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)=0.5504 0.5469 0.5918 n_refl.: 9579
       re-set all scales: r(all,work,free)=0.5504 0.5469 0.5918 n_refl.: 9579
         remove outliers: r(all,work,free)=0.5481 0.5446 0.5885 n_refl.: 9561
bulk-solvent and scaling: r(all,work,free)=0.2650 0.2638 0.2862 n_refl.: 9561
         remove outliers: r(all,work,free)=0.2650 0.2638 0.2862 n_refl.: 9561
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 41.747-17.006   86.11    84     9 0.3814  1156.837  1171.474 3.108 1.003 0.420
 16.951-13.495   94.17    95     2 0.2807  1667.103  1725.516 2.459 1.008 0.370
 13.466-10.728   99.01   188    12 0.2242  2060.781  2049.537 2.572 1.003 0.355
 10.715-8.517    98.92   348    19 0.1822  1946.097  1936.056 2.603 1.002 0.350
  8.515-6.766    98.37   689    37 0.2245  1295.279  1261.547 2.388 0.995 0.340
  6.761-5.374    96.29  1294    80 0.2973   811.773   760.962 2.155 0.985 0.300
  5.373-4.268    96.39  2549   123 0.2503   902.817   848.048 2.246 0.967 0.230
  4.267-3.500    89.96  3807   225 0.2995   640.497   599.622 2.485 0.954 0.110

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=2.1995   b_overall=-1.2795 
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2638 r_free=0.2862
-------------------------------------------------------------------------------
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 PHE  132": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  143": "OE1" <-> "OE2"
    Residue "A TYR  200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  239": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  257": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B PHE   27": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B GLU  146": "OE1" <-> "OE2"
    Residue "B GLU  182": "OE1" <-> "OE2"
    Residue "B TYR  200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B ASP  287": "OD1" <-> "OD2"
  Time to flip residues: 0.00s

  Monomer Library directory:
    "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib"
  Total number of atoms: 8905
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 4443
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 277, 4443
          Classifications: {'peptide': 277}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 6, 'TRANS': 270}
    Chain: "B"
      Number of atoms: 4462
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 278, 4462
          Classifications: {'peptide': 278}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 6, 'TRANS': 271}
  Time building chain proxies: 1.09, per 1000 atoms: 0.12
  Number of scatterers: 8905
  At special positions: 0
  Unit cell: (149.548, 149.548, 68.031, 90, 90, 90)
  Space group: P 4 21 2 (No. 90)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      24     16.00
     O     823      8.00
     N     729      7.00
     C    2831      6.00
     H    4498      1.00
    sf(0) = scattering factor at diffraction angle 0.

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

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.50
        Amino acid           : False - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 1.73
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1022

  Time building geometry restraints manager: 2.01 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: 4496
        1.13 -     1.30: 767
        1.30 -     1.47: 1661
        1.47 -     1.64: 2004
        1.64 -     1.81: 46
  Bond restraints: 8974
  Sorted by residual:
  bond pdb=" ND1 HIS A 118 "
       pdb=" CE1 HIS A 118 "
    ideal  model  delta    sigma   weight residual
    1.321  1.349 -0.028 1.00e-02 1.00e+04 7.72e+00
  bond pdb=" CE1 HIS B  74 "
       pdb=" NE2 HIS B  74 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.12e+00
  bond pdb=" CE1 HIS A  74 "
       pdb=" NE2 HIS A  74 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.89e+00
  bond pdb=" CE1 HIS B 118 "
       pdb=" NE2 HIS B 118 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.58e+00
  bond pdb=" SG  CYS A 267 "
       pdb=" HG  CYS A 267 "
    ideal  model  delta    sigma   weight residual
    1.300  1.339 -0.039 2.00e-02 2.50e+03 3.88e+00
  ... (remaining 8969 not shown)

  Histogram of bond angle deviations from ideal:
       95.52 -   103.54: 55
      103.54 -   111.57: 9492
      111.57 -   119.59: 3801
      119.59 -   127.62: 2912
      127.62 -   135.64: 34
  Bond angle restraints: 16294
  Sorted by residual:
  angle pdb=" CA  ASN A 126 "
        pdb=" CB  ASN A 126 "
        pdb=" CG  ASN A 126 "
      ideal   model   delta    sigma   weight residual
     112.60  118.68   -6.08 1.00e+00 1.00e+00 3.70e+01
  angle pdb=" CA  ASP A 110 "
        pdb=" CB  ASP A 110 "
        pdb=" CG  ASP A 110 "
      ideal   model   delta    sigma   weight residual
     112.60  116.82   -4.22 1.00e+00 1.00e+00 1.78e+01
  angle pdb=" CD2 HIS A 118 "
        pdb=" NE2 HIS A 118 "
        pdb=" CE1 HIS A 118 "
      ideal   model   delta    sigma   weight residual
     109.00  105.06    3.94 1.00e+00 1.00e+00 1.55e+01
  angle pdb=" CA  PHE B 246 "
        pdb=" CB  PHE B 246 "
        pdb=" CG  PHE B 246 "
      ideal   model   delta    sigma   weight residual
     113.80  109.90    3.90 1.00e+00 1.00e+00 1.52e+01
  angle pdb=" ND1 HIS A  74 "
        pdb=" CG  HIS A  74 "
        pdb=" CD2 HIS A  74 "
      ideal   model   delta    sigma   weight residual
     106.10  109.87   -3.77 1.00e+00 1.00e+00 1.42e+01
  ... (remaining 16289 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.12: 3837
       17.12 -    34.23: 184
       34.23 -    51.34: 67
       51.34 -    68.46: 40
       68.46 -    85.57: 4
  Dihedral angle restraints: 4132
    sinusoidal: 2289
      harmonic: 1843
  Sorted by residual:
  dihedral pdb=" CA  PRO B  37 "
           pdb=" C   PRO B  37 "
           pdb=" N   LEU B  38 "
           pdb=" CA  LEU B  38 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -153.42  -26.58     0      5.00e+00 4.00e-02 2.83e+01
  dihedral pdb=" CA  SER B 149 "
           pdb=" C   SER B 149 "
           pdb=" N   ARG B 150 "
           pdb=" CA  ARG B 150 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -154.86  -25.14     0      5.00e+00 4.00e-02 2.53e+01
  dihedral pdb=" CA  ILE A 123 "
           pdb=" C   ILE A 123 "
           pdb=" N   GLY A 124 "
           pdb=" CA  GLY A 124 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -160.75  -19.25     0      5.00e+00 4.00e-02 1.48e+01
  ... (remaining 4129 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.054: 295
       0.054 -    0.108: 209
       0.108 -    0.161: 109
       0.161 -    0.215: 49
       0.215 -    0.269: 11
  Chirality restraints: 673
  Sorted by residual:
  chirality pdb=" CA  ASP A 287 "
            pdb=" N   ASP A 287 "
            pdb=" C   ASP A 287 "
            pdb=" CB  ASP A 287 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.24    0.27 2.00e-01 2.50e+01 1.81e+00
  chirality pdb=" CA  TRP B 251 "
            pdb=" N   TRP B 251 "
            pdb=" C   TRP B 251 "
            pdb=" CB  TRP B 251 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.24    0.27 2.00e-01 2.50e+01 1.81e+00
  chirality pdb=" CA  PHE B 230 "
            pdb=" N   PHE B 230 "
            pdb=" C   PHE B 230 "
            pdb=" CB  PHE B 230 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.24    0.27 2.00e-01 2.50e+01 1.79e+00
  ... (remaining 670 not shown)

  Planarity restraints: 1313
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 243 "   -0.405 9.50e-02 1.11e+02   1.85e-01 3.80e+02
        pdb=" NE  ARG B 243 "   -0.066 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 243 "    0.013 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 243 "   -0.045 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 243 "    0.190 2.00e-02 2.50e+03
        pdb="HH11 ARG B 243 "   -0.006 2.00e-02 2.50e+03
        pdb="HH12 ARG B 243 "    0.123 2.00e-02 2.50e+03
        pdb="HH21 ARG B 243 "    0.089 2.00e-02 2.50e+03
        pdb="HH22 ARG B 243 "   -0.281 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 129 "   -0.240 9.50e-02 1.11e+02   1.46e-01 3.41e+02
        pdb=" NE  ARG A 129 "   -0.006 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 129 "   -0.061 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 129 "   -0.151 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 129 "   -0.084 2.00e-02 2.50e+03
        pdb="HH11 ARG A 129 "    0.241 2.00e-02 2.50e+03
        pdb="HH12 ARG A 129 "   -0.122 2.00e-02 2.50e+03
        pdb="HH21 ARG A 129 "    0.031 2.00e-02 2.50e+03
        pdb="HH22 ARG A 129 "    0.163 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  19 "   -0.258 9.50e-02 1.11e+02   1.45e-01 3.11e+02
        pdb=" NE  ARG A  19 "   -0.008 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  19 "   -0.055 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  19 "   -0.110 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  19 "   -0.101 2.00e-02 2.50e+03
        pdb="HH11 ARG A  19 "    0.220 2.00e-02 2.50e+03
        pdb="HH12 ARG A  19 "   -0.137 2.00e-02 2.50e+03
        pdb="HH21 ARG A  19 "    0.039 2.00e-02 2.50e+03
        pdb="HH22 ARG A  19 "    0.165 2.00e-02 2.50e+03
  ... (remaining 1310 not shown)

  Histogram of nonbonded interaction distances:
        1.38 -     2.02: 372
        2.02 -     2.67: 12012
        2.67 -     3.31: 29434
        3.31 -     3.96: 37148
        3.96 -     4.60: 56371
  Nonbonded interactions: 135337
  Sorted by model distance:
  nonbonded pdb=" HE3 LYS A  93 "
            pdb="HH22 ARG B 259 "
     model   vdw sym.op.
     1.379 2.170 y+1/2,-x+1/2,z
  nonbonded pdb="HG11 VAL B 273 "
            pdb=" HB3 LYS B 276 "
     model   vdw sym.op.
     1.457 2.340 -y+1,-x+1,-z+2
  nonbonded pdb="HD22 ASN B 277 "
            pdb="HD23 LEU B 274 "
     model   vdw sym.op.
     1.501 2.170 -y+1,-x+1,-z+2
  nonbonded pdb="HD23 LEU B 274 "
            pdb="HD22 ASN B 277 "
     model   vdw sym.op.
     1.501 2.170 -y+1,-x+1,-z+2
  nonbonded pdb=" O   GLU A 213 "
            pdb=" H   ARG B  88 "
     model   vdw sym.op.
     1.509 1.800 y+1/2,-x+1/2,z
  ... (remaining 135332 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      24     15.96       2
   O     823      7.97       2
   N     729      6.97       2
   C    2831      5.97       2
   H    4498      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: 0.2638 Rf: 0.2862 Rf-Rw: 0.0225 bond: 0.008 angle: 1.33 clash: 0.0 rota: 0.64 rama: f: 97.28 o: 0.18 Z: -0.84 cb: 0.00 shift start/prev: 0.020 0.020 
Optimal weight search:
Data weight (initial): 151.6208177745869
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26326 shift mean:   0.001 shift max:   0.200 2
r_work: 0.26326 shift mean:   0.000 shift max:   0.015 3
r_work: 0.26323 shift mean:   0.000 shift max:   0.010 4
r_work: 0.26319 shift mean:   0.000 shift max:   0.013 5
r_work: 0.26313 shift mean:   0.000 shift max:   0.016 6
r_work: 0.26303 shift mean:   0.000 shift max:   0.020 7
r_work: 0.26291 shift mean:   0.000 shift max:   0.024 8
r_work: 0.26277 shift mean:   0.000 shift max:   0.027 9
r_work: 0.26260 shift mean:   0.000 shift max:   0.032 10
r_work: 0.26237 shift mean:   0.000 shift max:   0.039 11
r_work: 0.26207 shift mean:   0.001 shift max:   0.050 12
r_work: 0.26165 shift mean:   0.001 shift max:   0.058 13
r_work: 0.26087 shift mean:   0.002 shift max:   0.086 14
r_work: 0.26046 shift mean:   0.001 shift max:   0.049 15
r_work: 0.25997 shift mean:   0.001 shift max:   0.044 16
r_work: 0.25918 shift mean:   0.002 shift max:   0.066 17
r_work: 0.25860 shift mean:   0.001 shift max:   0.054 18
r_work: 0.25786 shift mean:   0.002 shift max:   0.063 19
r_work: 0.25711 shift mean:   0.002 shift max:   0.067 20
r_work: 0.25636 shift mean:   0.002 shift max:   0.068 21
r_work: 0.25540 shift mean:   0.003 shift max:   0.091 22
r_work: 0.25477 shift mean:   0.002 shift max:   0.062 23
r_work: 0.25394 shift mean:   0.002 shift max:   0.081 24
r_work: 0.25328 shift mean:   0.002 shift max:   0.066 25
r_work: 0.25261 shift mean:   0.002 shift max:   0.065 26
r_work: 0.25189 shift mean:   0.002 shift max:   0.073 27
r_work: 0.25120 shift mean:   0.002 shift max:   0.067 28
r_work: 0.25056 shift mean:   0.002 shift max:   0.065 29
r_work: 0.25002 shift mean:   0.002 shift max:   0.055 30
r_work: 0.24938 shift mean:   0.002 shift max:   0.061 31
r_work: 0.24885 shift mean:   0.002 shift max:   0.049 32
r_work: 0.24831 shift mean:   0.002 shift max:   0.049 33
r_work: 0.24776 shift mean:   0.003 shift max:   0.047 34
r_work: 0.24731 shift mean:   0.002 shift max:   0.037 35
r_work: 0.24679 shift mean:   0.002 shift max:   0.044 36
r_work: 0.24628 shift mean:   0.002 shift max:   0.043 37
r_work: 0.24574 shift mean:   0.003 shift max:   0.051 38
r_work: 0.24518 shift mean:   0.003 shift max:   0.054 39
r_work: 0.24468 shift mean:   0.003 shift max:   0.054 40
r_work: 0.24409 shift mean:   0.003 shift max:   0.062 41
r_work: 0.24365 shift mean:   0.002 shift max:   0.049 42
r_work: 0.24312 shift mean:   0.003 shift max:   0.057 43
r_work: 0.24265 shift mean:   0.003 shift max:   0.052 44
r_work: 0.24225 shift mean:   0.002 shift max:   0.046 45
r_work: 0.24177 shift mean:   0.003 shift max:   0.057 46
r_work: 0.24140 shift mean:   0.002 shift max:   0.041 47
r_work: 0.24099 shift mean:   0.002 shift max:   0.046 48
r_work: 0.24059 shift mean:   0.002 shift max:   0.043 49
r_work: 0.24023 shift mean:   0.002 shift max:   0.039 50
r_work: 0.23981 shift mean:   0.003 shift max:   0.039 51
r_work: 0.23945 shift mean:   0.002 shift max:   0.030 52
r_work: 0.23909 shift mean:   0.002 shift max:   0.035 53
r_work: 0.23880 shift mean:   0.002 shift max:   0.029 54
r_work: 0.23844 shift mean:   0.002 shift max:   0.034 55
r_work: 0.23813 shift mean:   0.002 shift max:   0.034 56
r_work: 0.23784 shift mean:   0.002 shift max:   0.034 57
r_work: 0.23750 shift mean:   0.002 shift max:   0.039 58
r_work: 0.23719 shift mean:   0.002 shift max:   0.036 59
r_work: 0.23688 shift mean:   0.002 shift max:   0.041 60
r_work: 0.23659 shift mean:   0.002 shift max:   0.039 61
r_work: 0.23628 shift mean:   0.002 shift max:   0.041 62
r_work: 0.23599 shift mean:   0.002 shift max:   0.038 63
r_work: 0.23570 shift mean:   0.002 shift max:   0.039 64
r_work: 0.23542 shift mean:   0.002 shift max:   0.037 65
r_work: 0.23517 shift mean:   0.002 shift max:   0.036 66
r_work: 0.23492 shift mean:   0.002 shift max:   0.037 67
r_work: 0.23472 shift mean:   0.002 shift max:   0.032 68
r_work: 0.23448 shift mean:   0.002 shift max:   0.037 69
r_work: 0.23430 shift mean:   0.001 shift max:   0.029 70
r_work: 0.23411 shift mean:   0.002 shift max:   0.033 71
r_work: 0.23393 shift mean:   0.001 shift max:   0.026 72
r_work: 0.23376 shift mean:   0.002 shift max:   0.029 73
r_work: 0.23361 shift mean:   0.001 shift max:   0.023 74
r_work: 0.23350 shift mean:   0.001 shift max:   0.025 75
r_work: 0.23336 shift mean:   0.001 shift max:   0.024 76
r_work: 0.23322 shift mean:   0.001 shift max:   0.023 77
r_work: 0.23310 shift mean:   0.002 shift max:   0.024 78
r_work: 0.23297 shift mean:   0.001 shift max:   0.020 79
r_work: 0.23283 shift mean:   0.002 shift max:   0.022 80
r_work: 0.23271 shift mean:   0.001 shift max:   0.022 81
r_work: 0.23260 shift mean:   0.001 shift max:   0.019 82
r_work: 0.23252 shift mean:   0.001 shift max:   0.025 83
r_work: 0.23244 shift mean:   0.001 shift max:   0.017 84
r_work: 0.23236 shift mean:   0.001 shift max:   0.020 85
r_work: 0.23228 shift mean:   0.001 shift max:   0.022 86
r_work: 0.23222 shift mean:   0.001 shift max:   0.019 87
r_work: 0.23214 shift mean:   0.001 shift max:   0.020 88
r_work: 0.23209 shift mean:   0.001 shift max:   0.014 89
r_work: 0.23202 shift mean:   0.001 shift max:   0.016 90
r_work: 0.23196 shift mean:   0.001 shift max:   0.014 91
r_work: 0.23194 shift mean:   0.001 shift max:   0.013 92
r_work: 0.23188 shift mean:   0.001 shift max:   0.015 93
r_work: 0.23186 shift mean:   0.001 shift max:   0.011 94
r_work: 0.23179 shift mean:   0.001 shift max:   0.015 95
r_work: 0.23174 shift mean:   0.001 shift max:   0.014 96
r_work: 0.23169 shift mean:   0.001 shift max:   0.019 97
r_work: 0.23163 shift mean:   0.001 shift max:   0.018 98
r_work: 0.23157 shift mean:   0.001 shift max:   0.019 99
r_work: 0.23150 shift mean:   0.001 shift max:   0.020 100
r_work: 0.23146 shift mean:   0.001 shift max:   0.017 101
0: Rw: 0.2315 Rf: 0.2787 Rf-Rw: 0.0472 bond: 0.008 angle: 1.36 clash: 0.0 rota: 0.64 rama: f: 97.64 o: 0.00 Z: -1.08 cb: 0.00 shift start/prev: 0.147 0.128 rws(prev):  1.000 rws:  1.000 n_fev: 101
0: Rw: 0.2315 Rf: 0.2787 Rf-Rw: 0.0472 bond: 0.008 angle: 1.36 clash: 0.0 rota: 0.64 rama: f: 97.64 o: 0.00 Z: -1.08 cb: 0.00 shift start/prev: 0.147 0.128 rws(prev):  1.000 rws:  0.667 n_fev: 101 (NEXT)
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26298 shift mean:   0.001 shift max:   0.200 2
r_work: 0.26298 shift mean:   0.000 shift max:   0.015 3
r_work: 0.26295 shift mean:   0.000 shift max:   0.011 4
r_work: 0.26287 shift mean:   0.000 shift max:   0.015 5
r_work: 0.26275 shift mean:   0.000 shift max:   0.017 6
r_work: 0.26259 shift mean:   0.000 shift max:   0.023 7
r_work: 0.26240 shift mean:   0.000 shift max:   0.027 8
r_work: 0.26216 shift mean:   0.000 shift max:   0.031 9
r_work: 0.26188 shift mean:   0.000 shift max:   0.037 10
r_work: 0.26150 shift mean:   0.001 shift max:   0.046 11
r_work: 0.26097 shift mean:   0.001 shift max:   0.057 12
r_work: 0.26022 shift mean:   0.001 shift max:   0.062 13
r_work: 0.25903 shift mean:   0.002 shift max:   0.091 14
r_work: 0.25820 shift mean:   0.002 shift max:   0.054 15
r_work: 0.25713 shift mean:   0.002 shift max:   0.068 16
r_work: 0.25594 shift mean:   0.002 shift max:   0.076 17
r_work: 0.25481 shift mean:   0.003 shift max:   0.076 18
r_work: 0.25342 shift mean:   0.003 shift max:   0.095 19
r_work: 0.25227 shift mean:   0.003 shift max:   0.083 20
r_work: 0.25103 shift mean:   0.003 shift max:   0.093 21
r_work: 0.24994 shift mean:   0.003 shift max:   0.087 22
r_work: 0.24879 shift mean:   0.003 shift max:   0.091 23
r_work: 0.24781 shift mean:   0.003 shift max:   0.080 24
r_work: 0.24682 shift mean:   0.003 shift max:   0.082 25
r_work: 0.24592 shift mean:   0.003 shift max:   0.078 26
r_work: 0.24499 shift mean:   0.003 shift max:   0.078 27
r_work: 0.24419 shift mean:   0.003 shift max:   0.069 28
r_work: 0.24336 shift mean:   0.003 shift max:   0.070 29
r_work: 0.24259 shift mean:   0.003 shift max:   0.064 30
r_work: 0.24188 shift mean:   0.003 shift max:   0.058 31
r_work: 0.24111 shift mean:   0.004 shift max:   0.063 32
r_work: 0.24045 shift mean:   0.003 shift max:   0.050 33
r_work: 0.23972 shift mean:   0.004 shift max:   0.054 34
r_work: 0.23912 shift mean:   0.003 shift max:   0.047 35
r_work: 0.23843 shift mean:   0.004 shift max:   0.056 36
r_work: 0.23785 shift mean:   0.003 shift max:   0.053 37
r_work: 0.23723 shift mean:   0.004 shift max:   0.059 38
r_work: 0.23663 shift mean:   0.003 shift max:   0.057 39
r_work: 0.23609 shift mean:   0.003 shift max:   0.061 40
r_work: 0.23557 shift mean:   0.003 shift max:   0.058 41
r_work: 0.23507 shift mean:   0.003 shift max:   0.060 42
r_work: 0.23458 shift mean:   0.003 shift max:   0.058 43
r_work: 0.23412 shift mean:   0.003 shift max:   0.059 44
r_work: 0.23369 shift mean:   0.003 shift max:   0.057 45
r_work: 0.23328 shift mean:   0.003 shift max:   0.054 46
r_work: 0.23284 shift mean:   0.003 shift max:   0.052 47
r_work: 0.23246 shift mean:   0.003 shift max:   0.046 48
r_work: 0.23207 shift mean:   0.003 shift max:   0.045 49
r_work: 0.23170 shift mean:   0.003 shift max:   0.038 50
r_work: 0.23134 shift mean:   0.003 shift max:   0.035 51
r_work: 0.23096 shift mean:   0.003 shift max:   0.038 52
r_work: 0.23063 shift mean:   0.003 shift max:   0.034 53
r_work: 0.23032 shift mean:   0.003 shift max:   0.039 54
r_work: 0.23000 shift mean:   0.002 shift max:   0.037 55
r_work: 0.22968 shift mean:   0.003 shift max:   0.042 56
r_work: 0.22941 shift mean:   0.003 shift max:   0.042 57
r_work: 0.22911 shift mean:   0.003 shift max:   0.044 58
r_work: 0.22882 shift mean:   0.003 shift max:   0.045 59
r_work: 0.22851 shift mean:   0.002 shift max:   0.045 60
r_work: 0.22827 shift mean:   0.002 shift max:   0.039 61
r_work: 0.22804 shift mean:   0.002 shift max:   0.038 62
r_work: 0.22782 shift mean:   0.002 shift max:   0.037 63
r_work: 0.22759 shift mean:   0.002 shift max:   0.035 64
r_work: 0.22742 shift mean:   0.002 shift max:   0.031 65
r_work: 0.22721 shift mean:   0.002 shift max:   0.031 66
r_work: 0.22704 shift mean:   0.002 shift max:   0.030 67
r_work: 0.22688 shift mean:   0.002 shift max:   0.034 68
r_work: 0.22671 shift mean:   0.002 shift max:   0.033 69
r_work: 0.22657 shift mean:   0.002 shift max:   0.032 70
r_work: 0.22643 shift mean:   0.002 shift max:   0.036 71
r_work: 0.22631 shift mean:   0.001 shift max:   0.029 72
r_work: 0.22620 shift mean:   0.002 shift max:   0.032 73
r_work: 0.22610 shift mean:   0.001 shift max:   0.027 74
r_work: 0.22600 shift mean:   0.001 shift max:   0.028 75
r_work: 0.22591 shift mean:   0.001 shift max:   0.027 76
r_work: 0.22582 shift mean:   0.002 shift max:   0.026 77
r_work: 0.22574 shift mean:   0.001 shift max:   0.023 78
r_work: 0.22566 shift mean:   0.002 shift max:   0.025 79
r_work: 0.22558 shift mean:   0.001 shift max:   0.019 80
r_work: 0.22552 shift mean:   0.002 shift max:   0.022 81
r_work: 0.22544 shift mean:   0.002 shift max:   0.023 82
r_work: 0.22539 shift mean:   0.001 shift max:   0.021 83
r_work: 0.22534 shift mean:   0.002 shift max:   0.025 84
r_work: 0.22529 shift mean:   0.001 shift max:   0.020 85
r_work: 0.22525 shift mean:   0.002 shift max:   0.021 86
r_work: 0.22521 shift mean:   0.001 shift max:   0.018 87
r_work: 0.22516 shift mean:   0.001 shift max:   0.020 88
r_work: 0.22514 shift mean:   0.001 shift max:   0.018 89
r_work: 0.22510 shift mean:   0.001 shift max:   0.020 90
r_work: 0.22506 shift mean:   0.001 shift max:   0.017 91
r_work: 0.22502 shift mean:   0.001 shift max:   0.019 92
r_work: 0.22499 shift mean:   0.001 shift max:   0.018 93
r_work: 0.22494 shift mean:   0.001 shift max:   0.017 94
r_work: 0.22490 shift mean:   0.001 shift max:   0.019 95
r_work: 0.22485 shift mean:   0.001 shift max:   0.015 96
r_work: 0.22479 shift mean:   0.001 shift max:   0.018 97
r_work: 0.22475 shift mean:   0.001 shift max:   0.015 98
r_work: 0.22472 shift mean:   0.001 shift max:   0.015 99
r_work: 0.22466 shift mean:   0.001 shift max:   0.017 100
r_work: 0.22462 shift mean:   0.001 shift max:   0.015 101
1: Rw: 0.2246 Rf: 0.2791 Rf-Rw: 0.0545 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.64 rama: f: 97.82 o: 0.00 Z: -1.18 cb: 0.00 shift start/prev: 0.176 0.036 rws(prev):  0.667 rws:  0.667 n_fev: 101
1: Rw: 0.2246 Rf: 0.2791 Rf-Rw: 0.0545 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.64 rama: f: 97.82 o: 0.00 Z: -1.18 cb: 0.00 shift start/prev: 0.176 0.036 rws(prev):  0.667 rws:  0.444 n_fev: 101 (NEXT)
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26257 shift mean:   0.001 shift max:   0.200 2
r_work: 0.26254 shift mean:   0.000 shift max:   0.015 3
r_work: 0.26247 shift mean:   0.000 shift max:   0.013 4
r_work: 0.26233 shift mean:   0.000 shift max:   0.018 5
r_work: 0.26211 shift mean:   0.000 shift max:   0.022 6
r_work: 0.26183 shift mean:   0.000 shift max:   0.029 7
r_work: 0.26149 shift mean:   0.001 shift max:   0.034 8
r_work: 0.26107 shift mean:   0.001 shift max:   0.040 9
r_work: 0.26051 shift mean:   0.001 shift max:   0.048 10
r_work: 0.25979 shift mean:   0.001 shift max:   0.059 11
r_work: 0.25882 shift mean:   0.002 shift max:   0.065 12
r_work: 0.25705 shift mean:   0.003 shift max:   0.089 13
r_work: 0.25590 shift mean:   0.002 shift max:   0.061 14
r_work: 0.25449 shift mean:   0.003 shift max:   0.068 15
r_work: 0.25231 shift mean:   0.004 shift max:   0.104 16
r_work: 0.25078 shift mean:   0.003 shift max:   0.079 17
r_work: 0.24904 shift mean:   0.004 shift max:   0.098 18
r_work: 0.24743 shift mean:   0.004 shift max:   0.095 19
r_work: 0.24592 shift mean:   0.004 shift max:   0.094 20
r_work: 0.24408 shift mean:   0.005 shift max:   0.120 21
r_work: 0.24292 shift mean:   0.004 shift max:   0.082 22
r_work: 0.24149 shift mean:   0.005 shift max:   0.103 23
r_work: 0.24034 shift mean:   0.004 shift max:   0.086 24
r_work: 0.23924 shift mean:   0.004 shift max:   0.086 25
r_work: 0.23816 shift mean:   0.004 shift max:   0.089 26
r_work: 0.23715 shift mean:   0.004 shift max:   0.080 27
r_work: 0.23613 shift mean:   0.005 shift max:   0.084 28
r_work: 0.23534 shift mean:   0.004 shift max:   0.064 29
r_work: 0.23445 shift mean:   0.005 shift max:   0.071 30
r_work: 0.23369 shift mean:   0.004 shift max:   0.052 31
r_work: 0.23298 shift mean:   0.004 shift max:   0.052 32
r_work: 0.23219 shift mean:   0.005 shift max:   0.067 33
r_work: 0.23165 shift mean:   0.004 shift max:   0.045 34
r_work: 0.23105 shift mean:   0.004 shift max:   0.061 35
r_work: 0.23043 shift mean:   0.004 shift max:   0.062 36
r_work: 0.22985 shift mean:   0.004 shift max:   0.062 37
r_work: 0.22925 shift mean:   0.005 shift max:   0.073 38
r_work: 0.22880 shift mean:   0.004 shift max:   0.058 39
r_work: 0.22826 shift mean:   0.004 shift max:   0.068 40
r_work: 0.22787 shift mean:   0.003 shift max:   0.055 41
r_work: 0.22743 shift mean:   0.003 shift max:   0.056 42
r_work: 0.22699 shift mean:   0.004 shift max:   0.064 43
r_work: 0.22666 shift mean:   0.003 shift max:   0.046 44
r_work: 0.22627 shift mean:   0.004 shift max:   0.053 45
r_work: 0.22595 shift mean:   0.003 shift max:   0.048 46
r_work: 0.22560 shift mean:   0.003 shift max:   0.045 47
r_work: 0.22525 shift mean:   0.003 shift max:   0.043 48
r_work: 0.22499 shift mean:   0.003 shift max:   0.036 49
r_work: 0.22467 shift mean:   0.003 shift max:   0.041 50
r_work: 0.22439 shift mean:   0.003 shift max:   0.033 51
r_work: 0.22409 shift mean:   0.003 shift max:   0.037 52
r_work: 0.22383 shift mean:   0.003 shift max:   0.033 53
r_work: 0.22355 shift mean:   0.003 shift max:   0.036 54
r_work: 0.22331 shift mean:   0.003 shift max:   0.034 55
r_work: 0.22303 shift mean:   0.003 shift max:   0.036 56
r_work: 0.22279 shift mean:   0.002 shift max:   0.034 57
r_work: 0.22254 shift mean:   0.003 shift max:   0.036 58
r_work: 0.22232 shift mean:   0.003 shift max:   0.035 59
r_work: 0.22206 shift mean:   0.003 shift max:   0.037 60
r_work: 0.22182 shift mean:   0.002 shift max:   0.035 61
r_work: 0.22159 shift mean:   0.002 shift max:   0.034 62
r_work: 0.22135 shift mean:   0.002 shift max:   0.034 63
r_work: 0.22113 shift mean:   0.002 shift max:   0.030 64
r_work: 0.22092 shift mean:   0.002 shift max:   0.030 65
r_work: 0.22075 shift mean:   0.002 shift max:   0.032 66
r_work: 0.22054 shift mean:   0.002 shift max:   0.029 67
r_work: 0.22033 shift mean:   0.002 shift max:   0.033 68
r_work: 0.22018 shift mean:   0.002 shift max:   0.027 69
r_work: 0.22003 shift mean:   0.002 shift max:   0.029 70
r_work: 0.21988 shift mean:   0.002 shift max:   0.027 71
r_work: 0.21975 shift mean:   0.002 shift max:   0.025 72
r_work: 0.21962 shift mean:   0.002 shift max:   0.025 73
r_work: 0.21951 shift mean:   0.002 shift max:   0.022 74
r_work: 0.21939 shift mean:   0.002 shift max:   0.021 75
r_work: 0.21931 shift mean:   0.002 shift max:   0.023 76
r_work: 0.21922 shift mean:   0.002 shift max:   0.020 77
r_work: 0.21915 shift mean:   0.002 shift max:   0.023 78
r_work: 0.21908 shift mean:   0.002 shift max:   0.022 79
r_work: 0.21899 shift mean:   0.002 shift max:   0.024 80
r_work: 0.21895 shift mean:   0.002 shift max:   0.022 81
r_work: 0.21889 shift mean:   0.002 shift max:   0.023 82
r_work: 0.21885 shift mean:   0.002 shift max:   0.022 83
r_work: 0.21880 shift mean:   0.002 shift max:   0.021 84
r_work: 0.21874 shift mean:   0.002 shift max:   0.022 85
r_work: 0.21871 shift mean:   0.001 shift max:   0.018 86
r_work: 0.21869 shift mean:   0.002 shift max:   0.020 87
r_work: 0.21865 shift mean:   0.002 shift max:   0.018 88
r_work: 0.21862 shift mean:   0.002 shift max:   0.018 89
r_work: 0.21854 shift mean:   0.002 shift max:   0.019 90
r_work: 0.21852 shift mean:   0.001 shift max:   0.018 91
r_work: 0.21846 shift mean:   0.002 shift max:   0.018 92
r_work: 0.21841 shift mean:   0.002 shift max:   0.017 93
r_work: 0.21834 shift mean:   0.002 shift max:   0.016 94
r_work: 0.21827 shift mean:   0.002 shift max:   0.016 95
r_work: 0.21821 shift mean:   0.001 shift max:   0.014 96
r_work: 0.21814 shift mean:   0.002 shift max:   0.018 97
r_work: 0.21808 shift mean:   0.001 shift max:   0.012 98
r_work: 0.21802 shift mean:   0.002 shift max:   0.016 99
r_work: 0.21795 shift mean:   0.001 shift max:   0.013 100
r_work: 0.21785 shift mean:   0.002 shift max:   0.016 101
2: Rw: 0.2179 Rf: 0.2808 Rf-Rw: 0.0630 bond: 0.009 angle: 1.43 clash: 0.2 rota: 0.64 rama: f: 98.00 o: 0.18 Z: -1.41 cb: 0.00 shift start/prev: 0.205 0.037 rws(prev):  0.444 rws:  0.444 n_fev: 101
2: Rw: 0.2179 Rf: 0.2808 Rf-Rw: 0.0630 bond: 0.009 angle: 1.43 clash: 0.2 rota: 0.64 rama: f: 98.00 o: 0.18 Z: -1.41 cb: 0.00 shift start/prev: 0.205 0.037 rws(prev):  0.444 rws:  0.296 n_fev: 101 (NEXT)
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26196 shift mean:   0.002 shift max:   0.200 2
r_work: 0.26187 shift mean:   0.000 shift max:   0.018 3
r_work: 0.26170 shift mean:   0.000 shift max:   0.017 4
r_work: 0.26139 shift mean:   0.000 shift max:   0.024 5
r_work: 0.26092 shift mean:   0.001 shift max:   0.033 6
r_work: 0.26035 shift mean:   0.001 shift max:   0.042 7
r_work: 0.25966 shift mean:   0.001 shift max:   0.049 8
r_work: 0.25882 shift mean:   0.001 shift max:   0.059 9
r_work: 0.25769 shift mean:   0.002 shift max:   0.069 10
r_work: 0.25621 shift mean:   0.003 shift max:   0.070 11
r_work: 0.25363 shift mean:   0.004 shift max:   0.107 12
r_work: 0.25169 shift mean:   0.004 shift max:   0.074 13
r_work: 0.24966 shift mean:   0.004 shift max:   0.088 14
r_work: 0.24718 shift mean:   0.005 shift max:   0.111 15
r_work: 0.24535 shift mean:   0.004 shift max:   0.087 16
r_work: 0.24315 shift mean:   0.005 shift max:   0.112 17
r_work: 0.24124 shift mean:   0.005 shift max:   0.101 18
r_work: 0.23954 shift mean:   0.005 shift max:   0.097 19
r_work: 0.23742 shift mean:   0.007 shift max:   0.128 20
r_work: 0.23611 shift mean:   0.005 shift max:   0.081 21
r_work: 0.23455 shift mean:   0.006 shift max:   0.100 22
r_work: 0.23333 shift mean:   0.005 shift max:   0.080 23
r_work: 0.23219 shift mean:   0.005 shift max:   0.078 24
r_work: 0.23099 shift mean:   0.006 shift max:   0.081 25
r_work: 0.23000 shift mean:   0.005 shift max:   0.067 26
r_work: 0.22891 shift mean:   0.006 shift max:   0.076 27
r_work: 0.22811 shift mean:   0.005 shift max:   0.063 28
r_work: 0.22724 shift mean:   0.006 shift max:   0.073 29
r_work: 0.22649 shift mean:   0.005 shift max:   0.070 30
r_work: 0.22578 shift mean:   0.005 shift max:   0.068 31
r_work: 0.22506 shift mean:   0.005 shift max:   0.069 32
r_work: 0.22442 shift mean:   0.005 shift max:   0.063 33
r_work: 0.22376 shift mean:   0.005 shift max:   0.062 34
r_work: 0.22313 shift mean:   0.005 shift max:   0.058 35
r_work: 0.22252 shift mean:   0.005 shift max:   0.061 36
r_work: 0.22200 shift mean:   0.005 shift max:   0.056 37
r_work: 0.22147 shift mean:   0.005 shift max:   0.061 38
r_work: 0.22101 shift mean:   0.005 shift max:   0.055 39
r_work: 0.22054 shift mean:   0.005 shift max:   0.057 40
r_work: 0.22014 shift mean:   0.004 shift max:   0.054 41
r_work: 0.21970 shift mean:   0.005 shift max:   0.054 42
r_work: 0.21931 shift mean:   0.004 shift max:   0.051 43
r_work: 0.21890 shift mean:   0.004 shift max:   0.050 44
r_work: 0.21851 shift mean:   0.004 shift max:   0.046 45
r_work: 0.21814 shift mean:   0.004 shift max:   0.042 46
r_work: 0.21773 shift mean:   0.004 shift max:   0.040 47
r_work: 0.21741 shift mean:   0.004 shift max:   0.036 48
r_work: 0.21707 shift mean:   0.004 shift max:   0.041 49
r_work: 0.21678 shift mean:   0.003 shift max:   0.034 50
r_work: 0.21644 shift mean:   0.004 shift max:   0.040 51
r_work: 0.21618 shift mean:   0.003 shift max:   0.034 52
r_work: 0.21594 shift mean:   0.004 shift max:   0.038 53
r_work: 0.21568 shift mean:   0.003 shift max:   0.035 54
r_work: 0.21542 shift mean:   0.003 shift max:   0.036 55
r_work: 0.21517 shift mean:   0.003 shift max:   0.036 56
r_work: 0.21494 shift mean:   0.003 shift max:   0.035 57
r_work: 0.21467 shift mean:   0.003 shift max:   0.036 58
r_work: 0.21448 shift mean:   0.003 shift max:   0.033 59
r_work: 0.21425 shift mean:   0.003 shift max:   0.036 60
r_work: 0.21405 shift mean:   0.003 shift max:   0.031 61
r_work: 0.21387 shift mean:   0.003 shift max:   0.032 62
r_work: 0.21369 shift mean:   0.003 shift max:   0.029 63
r_work: 0.21351 shift mean:   0.003 shift max:   0.027 64
r_work: 0.21335 shift mean:   0.003 shift max:   0.030 65
r_work: 0.21322 shift mean:   0.002 shift max:   0.025 66
r_work: 0.21307 shift mean:   0.003 shift max:   0.031 67
r_work: 0.21293 shift mean:   0.002 shift max:   0.028 68
r_work: 0.21281 shift mean:   0.003 shift max:   0.030 69
r_work: 0.21268 shift mean:   0.002 shift max:   0.030 70
r_work: 0.21256 shift mean:   0.002 shift max:   0.028 71
r_work: 0.21244 shift mean:   0.003 shift max:   0.032 72
r_work: 0.21233 shift mean:   0.002 shift max:   0.026 73
r_work: 0.21228 shift mean:   0.002 shift max:   0.027 74
r_work: 0.21220 shift mean:   0.002 shift max:   0.025 75
r_work: 0.21214 shift mean:   0.002 shift max:   0.021 76
r_work: 0.21205 shift mean:   0.002 shift max:   0.025 77
r_work: 0.21202 shift mean:   0.002 shift max:   0.017 78
r_work: 0.21197 shift mean:   0.002 shift max:   0.020 79
r_work: 0.21188 shift mean:   0.002 shift max:   0.019 80
r_work: 0.21184 shift mean:   0.002 shift max:   0.020 81
r_work: 0.21176 shift mean:   0.002 shift max:   0.022 82
r_work: 0.21173 shift mean:   0.002 shift max:   0.021 83
r_work: 0.21169 shift mean:   0.002 shift max:   0.022 84
r_work: 0.21166 shift mean:   0.002 shift max:   0.020 85
r_work: 0.21163 shift mean:   0.002 shift max:   0.020 86
r_work: 0.21158 shift mean:   0.002 shift max:   0.021 87
r_work: 0.21154 shift mean:   0.001 shift max:   0.017 88
r_work: 0.21148 shift mean:   0.002 shift max:   0.022 89
r_work: 0.21144 shift mean:   0.001 shift max:   0.016 90
r_work: 0.21138 shift mean:   0.002 shift max:   0.020 91
r_work: 0.21135 shift mean:   0.002 shift max:   0.020 92
r_work: 0.21128 shift mean:   0.001 shift max:   0.020 93
r_work: 0.21121 shift mean:   0.001 shift max:   0.021 94
r_work: 0.21116 shift mean:   0.001 shift max:   0.019 95
r_work: 0.21110 shift mean:   0.001 shift max:   0.020 96
r_work: 0.21105 shift mean:   0.001 shift max:   0.018 97
r_work: 0.21099 shift mean:   0.001 shift max:   0.019 98
r_work: 0.21091 shift mean:   0.001 shift max:   0.022 99
r_work: 0.21086 shift mean:   0.001 shift max:   0.019 100
r_work: 0.21079 shift mean:   0.002 shift max:   0.025 101
3: Rw: 0.2108 Rf: 0.2826 Rf-Rw: 0.0718 bond: 0.009 angle: 1.50 clash: 0.6 rota: 0.64 rama: f: 97.82 o: 0.18 Z: -1.78 cb: 0.00 shift start/prev: 0.239 0.043 rws(prev):  0.296 rws:  0.296 n_fev: 101
3: Rw: 0.2108 Rf: 0.2826 Rf-Rw: 0.0718 bond: 0.009 angle: 1.50 clash: 0.6 rota: 0.64 rama: f: 97.82 o: 0.18 Z: -1.78 cb: 0.00 shift start/prev: 0.239 0.043 rws(prev):  0.296 rws:  0.198 n_fev: 101 (NEXT)
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.26104 shift mean:   0.003 shift max:   0.200 2
r_work: 0.26080 shift mean:   0.000 shift max:   0.022 3
r_work: 0.26038 shift mean:   0.001 shift max:   0.024 4
r_work: 0.25966 shift mean:   0.001 shift max:   0.037 5
r_work: 0.25869 shift mean:   0.001 shift max:   0.051 6
r_work: 0.25748 shift mean:   0.002 shift max:   0.065 7
r_work: 0.25602 shift mean:   0.002 shift max:   0.075 8
r_work: 0.25413 shift mean:   0.003 shift max:   0.084 9
r_work: 0.25174 shift mean:   0.004 shift max:   0.082 10
r_work: 0.24864 shift mean:   0.006 shift max:   0.097 11
r_work: 0.24592 shift mean:   0.005 shift max:   0.092 12
r_work: 0.24278 shift mean:   0.007 shift max:   0.120 13
r_work: 0.24034 shift mean:   0.006 shift max:   0.095 14
r_work: 0.23769 shift mean:   0.006 shift max:   0.106 15
r_work: 0.23521 shift mean:   0.007 shift max:   0.113 16
r_work: 0.23318 shift mean:   0.006 shift max:   0.101 17
r_work: 0.23088 shift mean:   0.008 shift max:   0.123 18
r_work: 0.22930 shift mean:   0.006 shift max:   0.092 19
r_work: 0.22770 shift mean:   0.007 shift max:   0.103 20
r_work: 0.22629 shift mean:   0.007 shift max:   0.095 21
r_work: 0.22516 shift mean:   0.006 shift max:   0.080 22
r_work: 0.22394 shift mean:   0.007 shift max:   0.091 23
r_work: 0.22304 shift mean:   0.006 shift max:   0.069 24
r_work: 0.22200 shift mean:   0.007 shift max:   0.074 25
r_work: 0.22116 shift mean:   0.006 shift max:   0.064 26
r_work: 0.22035 shift mean:   0.007 shift max:   0.074 27
r_work: 0.21954 shift mean:   0.007 shift max:   0.077 28
r_work: 0.21874 shift mean:   0.006 shift max:   0.077 29
r_work: 0.21800 shift mean:   0.006 shift max:   0.075 30
r_work: 0.21734 shift mean:   0.006 shift max:   0.073 31
r_work: 0.21674 shift mean:   0.006 shift max:   0.068 32
r_work: 0.21612 shift mean:   0.006 shift max:   0.065 33
r_work: 0.21559 shift mean:   0.006 shift max:   0.060 34
r_work: 0.21515 shift mean:   0.005 shift max:   0.051 35
r_work: 0.21462 shift mean:   0.006 shift max:   0.059 36
r_work: 0.21417 shift mean:   0.005 shift max:   0.052 37
r_work: 0.21374 shift mean:   0.005 shift max:   0.055 38
r_work: 0.21334 shift mean:   0.005 shift max:   0.052 39
r_work: 0.21292 shift mean:   0.005 shift max:   0.053 40
r_work: 0.21254 shift mean:   0.005 shift max:   0.049 41
r_work: 0.21218 shift mean:   0.005 shift max:   0.049 42
r_work: 0.21183 shift mean:   0.004 shift max:   0.042 43
r_work: 0.21148 shift mean:   0.005 shift max:   0.044 44
r_work: 0.21119 shift mean:   0.004 shift max:   0.036 45
r_work: 0.21089 shift mean:   0.005 shift max:   0.037 46
r_work: 0.21061 shift mean:   0.004 shift max:   0.035 47
r_work: 0.21034 shift mean:   0.004 shift max:   0.036 48
r_work: 0.21007 shift mean:   0.004 shift max:   0.039 49
r_work: 0.20985 shift mean:   0.004 shift max:   0.034 50
r_work: 0.20960 shift mean:   0.004 shift max:   0.040 51
r_work: 0.20940 shift mean:   0.004 shift max:   0.032 52
r_work: 0.20918 shift mean:   0.004 shift max:   0.036 53
r_work: 0.20893 shift mean:   0.004 shift max:   0.035 54
r_work: 0.20872 shift mean:   0.003 shift max:   0.031 55
r_work: 0.20850 shift mean:   0.004 shift max:   0.036 56
r_work: 0.20831 shift mean:   0.003 shift max:   0.029 57
r_work: 0.20810 shift mean:   0.004 shift max:   0.032 58
r_work: 0.20793 shift mean:   0.003 shift max:   0.027 59
r_work: 0.20772 shift mean:   0.003 shift max:   0.029 60
r_work: 0.20755 shift mean:   0.003 shift max:   0.025 61
r_work: 0.20737 shift mean:   0.003 shift max:   0.026 62
r_work: 0.20719 shift mean:   0.003 shift max:   0.027 63
r_work: 0.20707 shift mean:   0.003 shift max:   0.025 64
r_work: 0.20690 shift mean:   0.003 shift max:   0.031 65
r_work: 0.20677 shift mean:   0.003 shift max:   0.024 66
r_work: 0.20664 shift mean:   0.003 shift max:   0.029 67
r_work: 0.20650 shift mean:   0.003 shift max:   0.026 68
r_work: 0.20639 shift mean:   0.003 shift max:   0.026 69
r_work: 0.20628 shift mean:   0.003 shift max:   0.029 70
r_work: 0.20617 shift mean:   0.002 shift max:   0.025 71
r_work: 0.20607 shift mean:   0.003 shift max:   0.029 72
r_work: 0.20597 shift mean:   0.002 shift max:   0.023 73
r_work: 0.20587 shift mean:   0.002 shift max:   0.027 74
r_work: 0.20582 shift mean:   0.002 shift max:   0.022 75
r_work: 0.20576 shift mean:   0.002 shift max:   0.026 76
r_work: 0.20569 shift mean:   0.002 shift max:   0.024 77
r_work: 0.20564 shift mean:   0.002 shift max:   0.024 78
r_work: 0.20559 shift mean:   0.002 shift max:   0.027 79
r_work: 0.20553 shift mean:   0.002 shift max:   0.022 80
r_work: 0.20549 shift mean:   0.002 shift max:   0.027 81
r_work: 0.20545 shift mean:   0.002 shift max:   0.023 82
r_work: 0.20540 shift mean:   0.002 shift max:   0.023 83
r_work: 0.20529 shift mean:   0.002 shift max:   0.026 84
r_work: 0.20523 shift mean:   0.002 shift max:   0.020 85
r_work: 0.20517 shift mean:   0.002 shift max:   0.024 86
r_work: 0.20513 shift mean:   0.002 shift max:   0.019 87
r_work: 0.20506 shift mean:   0.002 shift max:   0.021 88
r_work: 0.20499 shift mean:   0.002 shift max:   0.020 89
r_work: 0.20493 shift mean:   0.002 shift max:   0.020 90
r_work: 0.20485 shift mean:   0.002 shift max:   0.021 91
r_work: 0.20478 shift mean:   0.002 shift max:   0.017 92
r_work: 0.20469 shift mean:   0.002 shift max:   0.021 93
r_work: 0.20462 shift mean:   0.001 shift max:   0.015 94
r_work: 0.20456 shift mean:   0.002 shift max:   0.017 95
r_work: 0.20450 shift mean:   0.002 shift max:   0.016 96
r_work: 0.20444 shift mean:   0.001 shift max:   0.014 97
r_work: 0.20439 shift mean:   0.002 shift max:   0.016 98
r_work: 0.20434 shift mean:   0.001 shift max:   0.012 99
r_work: 0.20426 shift mean:   0.002 shift max:   0.014 100
r_work: 0.20422 shift mean:   0.001 shift max:   0.011 101
4: Rw: 0.2042 Rf: 0.2846 Rf-Rw: 0.0804 bond: 0.010 angle: 1.62 clash: 0.7 rota: 0.64 rama: f: 97.28 o: 0.18 Z: -2.30 cb: 0.00 shift start/prev: 0.274 0.047 rws(prev):  0.198 rws:  0.198 n_fev: 101
4: Rw: 0.2042 Rf: 0.2846 Rf-Rw: 0.0804 bond: 0.010 angle: 1.62 clash: 0.7 rota: 0.64 rama: f: 97.28 o: 0.18 Z: -2.30 cb: 0.00 shift start/prev: 0.274 0.047 rws(prev):  0.198 rws:  0.132 n_fev: 101 (NEXT)
r_work: 0.26377 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25967 shift mean:   0.004 shift max:   0.200 2
r_work: 0.25912 shift mean:   0.001 shift max:   0.031 3
r_work: 0.25821 shift mean:   0.001 shift max:   0.032 4
r_work: 0.25675 shift mean:   0.002 shift max:   0.055 5
r_work: 0.25470 shift mean:   0.003 shift max:   0.079 6
r_work: 0.25218 shift mean:   0.004 shift max:   0.096 7
r_work: 0.24905 shift mean:   0.005 shift max:   0.097 8
r_work: 0.24481 shift mean:   0.008 shift max:   0.122 9
r_work: 0.24174 shift mean:   0.006 shift max:   0.085 10
r_work: 0.23861 shift mean:   0.007 shift max:   0.108 11
r_work: 0.23503 shift mean:   0.008 shift max:   0.127 12
r_work: 0.23245 shift mean:   0.007 shift max:   0.103 13
r_work: 0.22965 shift mean:   0.008 shift max:   0.125 14
r_work: 0.22744 shift mean:   0.008 shift max:   0.113 15
r_work: 0.22543 shift mean:   0.008 shift max:   0.108 16
r_work: 0.22346 shift mean:   0.009 shift max:   0.116 17
r_work: 0.22198 shift mean:   0.008 shift max:   0.095 18
r_work: 0.22041 shift mean:   0.009 shift max:   0.101 19
r_work: 0.21923 shift mean:   0.008 shift max:   0.082 20
r_work: 0.21802 shift mean:   0.008 shift max:   0.080 21
r_work: 0.21700 shift mean:   0.008 shift max:   0.077 22
r_work: 0.21598 shift mean:   0.008 shift max:   0.082 23
r_work: 0.21495 shift mean:   0.008 shift max:   0.092 24
r_work: 0.21404 shift mean:   0.008 shift max:   0.085 25
r_work: 0.21322 shift mean:   0.008 shift max:   0.081 26
r_work: 0.21249 shift mean:   0.008 shift max:   0.073 27
r_work: 0.21171 shift mean:   0.008 shift max:   0.074 28
r_work: 0.21111 shift mean:   0.007 shift max:   0.062 29
r_work: 0.21043 shift mean:   0.008 shift max:   0.064 30
r_work: 0.20987 shift mean:   0.006 shift max:   0.050 31
r_work: 0.20928 shift mean:   0.007 shift max:   0.057 32
r_work: 0.20879 shift mean:   0.006 shift max:   0.046 33
r_work: 0.20829 shift mean:   0.006 shift max:   0.050 34
r_work: 0.20786 shift mean:   0.006 shift max:   0.047 35
r_work: 0.20740 shift mean:   0.006 shift max:   0.048 36
r_work: 0.20698 shift mean:   0.006 shift max:   0.050 37
r_work: 0.20665 shift mean:   0.006 shift max:   0.045 38
r_work: 0.20626 shift mean:   0.006 shift max:   0.048 39
r_work: 0.20592 shift mean:   0.005 shift max:   0.040 40
r_work: 0.20555 shift mean:   0.006 shift max:   0.043 41
r_work: 0.20526 shift mean:   0.005 shift max:   0.036 42
r_work: 0.20495 shift mean:   0.005 shift max:   0.037 43
r_work: 0.20465 shift mean:   0.005 shift max:   0.037 44
r_work: 0.20434 shift mean:   0.005 shift max:   0.036 45
r_work: 0.20403 shift mean:   0.005 shift max:   0.039 46
r_work: 0.20378 shift mean:   0.005 shift max:   0.034 47
r_work: 0.20350 shift mean:   0.005 shift max:   0.038 48
r_work: 0.20327 shift mean:   0.004 shift max:   0.033 49
r_work: 0.20303 shift mean:   0.005 shift max:   0.036 50
r_work: 0.20284 shift mean:   0.004 shift max:   0.032 51
r_work: 0.20260 shift mean:   0.004 shift max:   0.034 52
r_work: 0.20239 shift mean:   0.004 shift max:   0.033 53
r_work: 0.20217 shift mean:   0.004 shift max:   0.033 54
r_work: 0.20200 shift mean:   0.004 shift max:   0.036 55
r_work: 0.20182 shift mean:   0.004 shift max:   0.032 56
r_work: 0.20165 shift mean:   0.004 shift max:   0.037 57
r_work: 0.20149 shift mean:   0.003 shift max:   0.032 58
r_work: 0.20134 shift mean:   0.004 shift max:   0.036 59
r_work: 0.20120 shift mean:   0.004 shift max:   0.034 60
r_work: 0.20106 shift mean:   0.003 shift max:   0.033 61
r_work: 0.20094 shift mean:   0.004 shift max:   0.035 62
r_work: 0.20080 shift mean:   0.003 shift max:   0.031 63
r_work: 0.20068 shift mean:   0.003 shift max:   0.034 64
r_work: 0.20055 shift mean:   0.003 shift max:   0.029 65
r_work: 0.20043 shift mean:   0.003 shift max:   0.032 66
r_work: 0.20033 shift mean:   0.003 shift max:   0.026 67
r_work: 0.20023 shift mean:   0.003 shift max:   0.029 68
r_work: 0.20014 shift mean:   0.003 shift max:   0.026 69
r_work: 0.20004 shift mean:   0.003 shift max:   0.026 70
r_work: 0.19997 shift mean:   0.003 shift max:   0.025 71
r_work: 0.19985 shift mean:   0.003 shift max:   0.022 72
r_work: 0.19974 shift mean:   0.003 shift max:   0.024 73
r_work: 0.19965 shift mean:   0.002 shift max:   0.020 74
r_work: 0.19957 shift mean:   0.003 shift max:   0.021 75
r_work: 0.19947 shift mean:   0.003 shift max:   0.019 76
r_work: 0.19939 shift mean:   0.002 shift max:   0.016 77
r_work: 0.19928 shift mean:   0.003 shift max:   0.018 78
r_work: 0.19920 shift mean:   0.002 shift max:   0.013 79
r_work: 0.19913 shift mean:   0.002 shift max:   0.017 80
r_work: 0.19906 shift mean:   0.002 shift max:   0.016 81
r_work: 0.19901 shift mean:   0.002 shift max:   0.018 82
r_work: 0.19894 shift mean:   0.002 shift max:   0.019 83
r_work: 0.19887 shift mean:   0.002 shift max:   0.018 84
r_work: 0.19880 shift mean:   0.002 shift max:   0.021 85
r_work: 0.19873 shift mean:   0.002 shift max:   0.018 86
r_work: 0.19870 shift mean:   0.002 shift max:   0.019 87
r_work: 0.19862 shift mean:   0.002 shift max:   0.023 88
r_work: 0.19857 shift mean:   0.002 shift max:   0.017 89
r_work: 0.19850 shift mean:   0.002 shift max:   0.025 90
r_work: 0.19844 shift mean:   0.002 shift max:   0.018 91
r_work: 0.19839 shift mean:   0.002 shift max:   0.024 92
r_work: 0.19834 shift mean:   0.002 shift max:   0.025 93
r_work: 0.19829 shift mean:   0.002 shift max:   0.025 94
r_work: 0.19824 shift mean:   0.002 shift max:   0.029 95
r_work: 0.19820 shift mean:   0.002 shift max:   0.024 96
r_work: 0.19816 shift mean:   0.002 shift max:   0.027 97
r_work: 0.19809 shift mean:   0.002 shift max:   0.028 98
r_work: 0.19803 shift mean:   0.001 shift max:   0.025 99
r_work: 0.19797 shift mean:   0.002 shift max:   0.036 100
r_work: 0.19793 shift mean:   0.001 shift max:   0.024 101
5: Rw: 0.1979 Rf: 0.2860 Rf-Rw: 0.0881 bond: 0.011 angle: 1.79 clash: 1.3 rota: 1.49 rama: f: 96.73 o: 0.18 Z: -3.01 cb: 0.39 shift start/prev: 0.308 0.047 rws(prev):  0.132 rws:  0.132 n_fev: 101
5: Rw: 0.1979 Rf: 0.2860 Rf-Rw: 0.0881 bond: 0.011 angle: 1.79 clash: 1.3 rota: 1.49 rama: f: 96.73 o: 0.18 Z: -3.01 cb: 0.39 shift start/prev: 0.308 0.047 rws(prev):  0.132 rws:  0.198 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2787
Best restraints scale: 1.0
Best Rwork, Rfree (at refinement start): 0.2384 0.2793
At refinement start
 Rw: 0.2384 Rf: 0.2793 Rf-Rw: 0.0409 bond: 0.008 angle: 1.36 clash: 0.0 rota: 0.64 rama: f: 97.64 o: 0.00 Z: -1.08 cb: 0.00 shift start/prev: 0.147 0.197 
Refinement:
r_work: 0.23838 shift mean:   0.000 shift max:   0.000 1
r_work: 0.23793 shift mean:   0.002 shift max:   0.039 2
r_work: 0.23811 shift mean:   0.001 shift max:   0.017 3
r_work: 0.23815 shift mean:   0.000 shift max:   0.003 4
r_work: 0.23817 shift mean:   0.000 shift max:   0.003 5
r_work: 0.23818 shift mean:   0.000 shift max:   0.003 6
r_work: 0.23819 shift mean:   0.000 shift max:   0.002 7
r_work: 0.23819 shift mean:   0.000 shift max:   0.002 8
r_work: 0.23818 shift mean:   0.000 shift max:   0.002 9
r_work: 0.23817 shift mean:   0.000 shift max:   0.001 10
r_work: 0.23816 shift mean:   0.000 shift max:   0.001 11
r_work: 0.23815 shift mean:   0.000 shift max:   0.001 12
r_work: 0.23814 shift mean:   0.000 shift max:   0.001 13
r_work: 0.23813 shift mean:   0.000 shift max:   0.002 14
r_work: 0.23811 shift mean:   0.000 shift max:   0.002 15
r_work: 0.23806 shift mean:   0.000 shift max:   0.004 16
r_work: 0.23799 shift mean:   0.000 shift max:   0.005 17
r_work: 0.23787 shift mean:   0.001 shift max:   0.008 18
r_work: 0.23770 shift mean:   0.001 shift max:   0.013 19
r_work: 0.23759 shift mean:   0.001 shift max:   0.007 20
r_work: 0.23749 shift mean:   0.001 shift max:   0.008 21
r_work: 0.23734 shift mean:   0.001 shift max:   0.009 22
r_work: 0.23724 shift mean:   0.001 shift max:   0.008 23
r_work: 0.23712 shift mean:   0.001 shift max:   0.010 24
r_work: 0.23697 shift mean:   0.001 shift max:   0.009 25
r_work: 0.23681 shift mean:   0.001 shift max:   0.012 26
r_work: 0.23662 shift mean:   0.001 shift max:   0.015 27
r_work: 0.23644 shift mean:   0.001 shift max:   0.014 28
r_work: 0.23614 shift mean:   0.002 shift max:   0.020 29
r_work: 0.23593 shift mean:   0.001 shift max:   0.015 30
r_work: 0.23564 shift mean:   0.002 shift max:   0.021 31
r_work: 0.23543 shift mean:   0.002 shift max:   0.017 32
r_work: 0.23518 shift mean:   0.002 shift max:   0.021 33
r_work: 0.23493 shift mean:   0.002 shift max:   0.021 34
r_work: 0.23465 shift mean:   0.002 shift max:   0.024 35
r_work: 0.23441 shift mean:   0.002 shift max:   0.022 36
r_work: 0.23415 shift mean:   0.002 shift max:   0.023 37
r_work: 0.23388 shift mean:   0.002 shift max:   0.024 38
r_work: 0.23364 shift mean:   0.002 shift max:   0.022 39
r_work: 0.23343 shift mean:   0.002 shift max:   0.022 40
r_work: 0.23321 shift mean:   0.002 shift max:   0.022 41
r_work: 0.23304 shift mean:   0.002 shift max:   0.019 42
r_work: 0.23286 shift mean:   0.002 shift max:   0.020 43
r_work: 0.23272 shift mean:   0.002 shift max:   0.018 44
r_work: 0.23259 shift mean:   0.002 shift max:   0.017 45
r_work: 0.23243 shift mean:   0.002 shift max:   0.018 46
r_work: 0.23231 shift mean:   0.002 shift max:   0.017 47
r_work: 0.23222 shift mean:   0.002 shift max:   0.017 48
r_work: 0.23211 shift mean:   0.002 shift max:   0.015 49
r_work: 0.23200 shift mean:   0.002 shift max:   0.016 50
r_work: 0.23195 shift mean:   0.001 shift max:   0.014 51
r_work: 0.23188 shift mean:   0.002 shift max:   0.015 52
0: Rw: 0.2319 Rf: 0.2752 Rf-Rw: 0.0433 bond: 0.008 angle: 1.37 clash: 0.0 rota: 0.64 rama: f: 98.00 o: 0.00 Z: -1.38 cb: 0.00 shift start/prev: 0.190 0.055 n_fev: 52
r_work: 0.23188 shift mean:   0.000 shift max:   0.000 1
r_work: 0.23172 shift mean:   0.002 shift max:   0.033 2
r_work: 0.23175 shift mean:   0.001 shift max:   0.010 3
r_work: 0.23176 shift mean:   0.000 shift max:   0.003 4
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 5
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 6
r_work: 0.23177 shift mean:   0.000 shift max:   0.001 7
r_work: 0.23177 shift mean:   0.000 shift max:   0.001 8
r_work: 0.23178 shift mean:   0.000 shift max:   0.002 9
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 10
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 11
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 12
r_work: 0.23177 shift mean:   0.000 shift max:   0.002 13
r_work: 0.23176 shift mean:   0.000 shift max:   0.003 14
r_work: 0.23175 shift mean:   0.000 shift max:   0.004 15
r_work: 0.23173 shift mean:   0.000 shift max:   0.005 16
r_work: 0.23170 shift mean:   0.000 shift max:   0.007 17
r_work: 0.23166 shift mean:   0.001 shift max:   0.011 18
r_work: 0.23163 shift mean:   0.001 shift max:   0.008 19
r_work: 0.23160 shift mean:   0.000 shift max:   0.008 20
r_work: 0.23156 shift mean:   0.001 shift max:   0.011 21
r_work: 0.23154 shift mean:   0.001 shift max:   0.009 22
r_work: 0.23151 shift mean:   0.001 shift max:   0.011 23
r_work: 0.23148 shift mean:   0.001 shift max:   0.010 24
r_work: 0.23143 shift mean:   0.001 shift max:   0.011 25
r_work: 0.23138 shift mean:   0.001 shift max:   0.014 26
r_work: 0.23133 shift mean:   0.001 shift max:   0.011 27
r_work: 0.23128 shift mean:   0.001 shift max:   0.016 28
r_work: 0.23124 shift mean:   0.001 shift max:   0.011 29
r_work: 0.23118 shift mean:   0.001 shift max:   0.013 30
r_work: 0.23113 shift mean:   0.001 shift max:   0.014 31
r_work: 0.23108 shift mean:   0.001 shift max:   0.013 32
r_work: 0.23105 shift mean:   0.001 shift max:   0.013 33
r_work: 0.23101 shift mean:   0.001 shift max:   0.012 34
r_work: 0.23097 shift mean:   0.001 shift max:   0.014 35
r_work: 0.23091 shift mean:   0.001 shift max:   0.013 36
r_work: 0.23089 shift mean:   0.001 shift max:   0.013 37
r_work: 0.23086 shift mean:   0.001 shift max:   0.015 38
r_work: 0.23083 shift mean:   0.001 shift max:   0.011 39
r_work: 0.23082 shift mean:   0.001 shift max:   0.014 40
r_work: 0.23083 shift mean:   0.001 shift max:   0.011 41
r_work: 0.23081 shift mean:   0.001 shift max:   0.013 42
r_work: 0.23078 shift mean:   0.001 shift max:   0.013 43
r_work: 0.23079 shift mean:   0.001 shift max:   0.013 44
r_work: 0.23078 shift mean:   0.001 shift max:   0.016 45
r_work: 0.23077 shift mean:   0.001 shift max:   0.013 46
r_work: 0.23077 shift mean:   0.001 shift max:   0.017 47
r_work: 0.23076 shift mean:   0.001 shift max:   0.016 48
r_work: 0.23076 shift mean:   0.001 shift max:   0.017 49
r_work: 0.23075 shift mean:   0.001 shift max:   0.023 50
r_work: 0.23076 shift mean:   0.001 shift max:   0.017 51
r_work: 0.23074 shift mean:   0.001 shift max:   0.027 52
1: Rw: 0.2307 Rf: 0.2740 Rf-Rw: 0.0432 bond: 0.008 angle: 1.37 clash: 0.0 rota: 0.42 rama: f: 98.00 o: 0.00 Z: -1.32 cb: 0.00 shift start/prev: 0.204 0.027 n_fev: 52
r_work: 0.23074 shift mean:   0.000 shift max:   0.000 1
r_work: 0.23063 shift mean:   0.002 shift max:   0.047 2
r_work: 0.23072 shift mean:   0.002 shift max:   0.035 3
r_work: 0.23072 shift mean:   0.000 shift max:   0.002 4
r_work: 0.23073 shift mean:   0.000 shift max:   0.002 5
r_work: 0.23073 shift mean:   0.000 shift max:   0.001 6
r_work: 0.23072 shift mean:   0.000 shift max:   0.001 7
r_work: 0.23072 shift mean:   0.000 shift max:   0.001 8
r_work: 0.23071 shift mean:   0.000 shift max:   0.001 9
r_work: 0.23071 shift mean:   0.000 shift max:   0.001 10
r_work: 0.23070 shift mean:   0.000 shift max:   0.001 11
r_work: 0.23070 shift mean:   0.000 shift max:   0.001 12
r_work: 0.23070 shift mean:   0.000 shift max:   0.001 13
r_work: 0.23069 shift mean:   0.000 shift max:   0.001 14
r_work: 0.23068 shift mean:   0.000 shift max:   0.002 15
r_work: 0.23067 shift mean:   0.000 shift max:   0.003 16
r_work: 0.23064 shift mean:   0.000 shift max:   0.004 17
r_work: 0.23060 shift mean:   0.000 shift max:   0.005 18
r_work: 0.23054 shift mean:   0.001 shift max:   0.008 19
r_work: 0.23051 shift mean:   0.000 shift max:   0.004 20
r_work: 0.23049 shift mean:   0.000 shift max:   0.004 21
r_work: 0.23046 shift mean:   0.000 shift max:   0.005 22
r_work: 0.23044 shift mean:   0.000 shift max:   0.004 23
r_work: 0.23040 shift mean:   0.000 shift max:   0.005 24
r_work: 0.23037 shift mean:   0.000 shift max:   0.007 25
r_work: 0.23032 shift mean:   0.000 shift max:   0.007 26
r_work: 0.23028 shift mean:   0.001 shift max:   0.010 27
r_work: 0.23024 shift mean:   0.000 shift max:   0.007 28
r_work: 0.23018 shift mean:   0.001 shift max:   0.012 29
r_work: 0.23015 shift mean:   0.000 shift max:   0.010 30
r_work: 0.23010 shift mean:   0.001 shift max:   0.013 31
r_work: 0.23005 shift mean:   0.001 shift max:   0.013 32
r_work: 0.22999 shift mean:   0.001 shift max:   0.013 33
r_work: 0.22997 shift mean:   0.001 shift max:   0.016 34
r_work: 0.22993 shift mean:   0.001 shift max:   0.013 35
r_work: 0.22989 shift mean:   0.001 shift max:   0.016 36
r_work: 0.22987 shift mean:   0.001 shift max:   0.017 37
r_work: 0.22984 shift mean:   0.001 shift max:   0.015 38
r_work: 0.22980 shift mean:   0.001 shift max:   0.025 39
r_work: 0.22977 shift mean:   0.001 shift max:   0.016 40
r_work: 0.22972 shift mean:   0.001 shift max:   0.027 41
r_work: 0.22969 shift mean:   0.001 shift max:   0.024 42
r_work: 0.22967 shift mean:   0.001 shift max:   0.029 43
r_work: 0.22962 shift mean:   0.001 shift max:   0.028 44
r_work: 0.22958 shift mean:   0.001 shift max:   0.024 45
r_work: 0.22955 shift mean:   0.001 shift max:   0.026 46
r_work: 0.22952 shift mean:   0.001 shift max:   0.019 47
r_work: 0.22951 shift mean:   0.001 shift max:   0.021 48
r_work: 0.22949 shift mean:   0.001 shift max:   0.020 49
r_work: 0.22949 shift mean:   0.001 shift max:   0.016 50
r_work: 0.22944 shift mean:   0.001 shift max:   0.022 51
r_work: 0.22943 shift mean:   0.001 shift max:   0.015 52
2: Rw: 0.2294 Rf: 0.2723 Rf-Rw: 0.0428 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.42 rama: f: 98.37 o: 0.00 Z: -1.50 cb: 0.00 shift start/prev: 0.219 0.022 n_fev: 52
r_work: 0.22943 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22937 shift mean:   0.002 shift max:   0.042 2
r_work: 0.22942 shift mean:   0.001 shift max:   0.031 3
r_work: 0.22942 shift mean:   0.000 shift max:   0.002 4
r_work: 0.22942 shift mean:   0.000 shift max:   0.002 5
r_work: 0.22942 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22942 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 11
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22941 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22940 shift mean:   0.000 shift max:   0.002 15
r_work: 0.22940 shift mean:   0.000 shift max:   0.003 16
r_work: 0.22939 shift mean:   0.000 shift max:   0.004 17
r_work: 0.22938 shift mean:   0.000 shift max:   0.006 18
r_work: 0.22934 shift mean:   0.001 shift max:   0.010 19
r_work: 0.22932 shift mean:   0.000 shift max:   0.010 20
r_work: 0.22931 shift mean:   0.000 shift max:   0.007 21
r_work: 0.22931 shift mean:   0.000 shift max:   0.008 22
r_work: 0.22930 shift mean:   0.000 shift max:   0.006 23
r_work: 0.22929 shift mean:   0.000 shift max:   0.007 24
r_work: 0.22927 shift mean:   0.000 shift max:   0.007 25
r_work: 0.22927 shift mean:   0.000 shift max:   0.008 26
r_work: 0.22926 shift mean:   0.001 shift max:   0.010 27
r_work: 0.22927 shift mean:   0.000 shift max:   0.009 28
r_work: 0.22926 shift mean:   0.001 shift max:   0.012 29
r_work: 0.22925 shift mean:   0.001 shift max:   0.010 30
r_work: 0.22925 shift mean:   0.001 shift max:   0.013 31
r_work: 0.22925 shift mean:   0.001 shift max:   0.010 32
r_work: 0.22925 shift mean:   0.001 shift max:   0.012 33
r_work: 0.22927 shift mean:   0.001 shift max:   0.011 34
r_work: 0.22926 shift mean:   0.001 shift max:   0.011 35
r_work: 0.22926 shift mean:   0.001 shift max:   0.011 36
r_work: 0.22927 shift mean:   0.001 shift max:   0.009 37
r_work: 0.22927 shift mean:   0.001 shift max:   0.009 38
r_work: 0.22929 shift mean:   0.001 shift max:   0.008 39
r_work: 0.22929 shift mean:   0.001 shift max:   0.007 40
r_work: 0.22929 shift mean:   0.001 shift max:   0.009 41
r_work: 0.22929 shift mean:   0.000 shift max:   0.006 42
r_work: 0.22930 shift mean:   0.000 shift max:   0.007 43
r_work: 0.22931 shift mean:   0.001 shift max:   0.008 44
r_work: 0.22930 shift mean:   0.000 shift max:   0.007 45
r_work: 0.22930 shift mean:   0.001 shift max:   0.008 46
r_work: 0.22930 shift mean:   0.000 shift max:   0.007 47
r_work: 0.22929 shift mean:   0.001 shift max:   0.009 48
r_work: 0.22928 shift mean:   0.001 shift max:   0.010 49
r_work: 0.22929 shift mean:   0.001 shift max:   0.010 50
r_work: 0.22929 shift mean:   0.001 shift max:   0.017 51
r_work: 0.22929 shift mean:   0.001 shift max:   0.012 52
3: Rw: 0.2293 Rf: 0.2719 Rf-Rw: 0.0426 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.42 rama: f: 98.19 o: 0.00 Z: -1.45 cb: 0.00 shift start/prev: 0.227 0.017 n_fev: 52
r_work: 0.22929 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22931 shift mean:   0.002 shift max:   0.035 2
r_work: 0.22930 shift mean:   0.001 shift max:   0.027 3
r_work: 0.22930 shift mean:   0.000 shift max:   0.001 4
r_work: 0.22930 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 11
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22929 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22928 shift mean:   0.000 shift max:   0.002 15
r_work: 0.22928 shift mean:   0.000 shift max:   0.002 16
r_work: 0.22928 shift mean:   0.000 shift max:   0.003 17
r_work: 0.22927 shift mean:   0.000 shift max:   0.005 18
r_work: 0.22926 shift mean:   0.000 shift max:   0.007 19
r_work: 0.22926 shift mean:   0.000 shift max:   0.004 20
r_work: 0.22924 shift mean:   0.000 shift max:   0.004 21
r_work: 0.22923 shift mean:   0.000 shift max:   0.005 22
r_work: 0.22923 shift mean:   0.000 shift max:   0.004 23
r_work: 0.22921 shift mean:   0.000 shift max:   0.006 24
r_work: 0.22921 shift mean:   0.000 shift max:   0.006 25
r_work: 0.22921 shift mean:   0.000 shift max:   0.008 26
r_work: 0.22918 shift mean:   0.000 shift max:   0.011 27
r_work: 0.22916 shift mean:   0.000 shift max:   0.009 28
r_work: 0.22914 shift mean:   0.001 shift max:   0.015 29
r_work: 0.22913 shift mean:   0.000 shift max:   0.011 30
r_work: 0.22912 shift mean:   0.001 shift max:   0.017 31
r_work: 0.22909 shift mean:   0.000 shift max:   0.015 32
r_work: 0.22907 shift mean:   0.001 shift max:   0.020 33
r_work: 0.22906 shift mean:   0.001 shift max:   0.021 34
r_work: 0.22905 shift mean:   0.001 shift max:   0.022 35
r_work: 0.22903 shift mean:   0.001 shift max:   0.026 36
r_work: 0.22902 shift mean:   0.001 shift max:   0.025 37
r_work: 0.22902 shift mean:   0.001 shift max:   0.023 38
r_work: 0.22901 shift mean:   0.001 shift max:   0.031 39
r_work: 0.22902 shift mean:   0.000 shift max:   0.019 40
r_work: 0.22901 shift mean:   0.001 shift max:   0.023 41
r_work: 0.22902 shift mean:   0.001 shift max:   0.026 42
r_work: 0.22903 shift mean:   0.001 shift max:   0.019 43
r_work: 0.22903 shift mean:   0.000 shift max:   0.017 44
r_work: 0.22904 shift mean:   0.000 shift max:   0.011 45
r_work: 0.22905 shift mean:   0.000 shift max:   0.011 46
r_work: 0.22905 shift mean:   0.000 shift max:   0.009 47
r_work: 0.22906 shift mean:   0.000 shift max:   0.007 48
r_work: 0.22907 shift mean:   0.000 shift max:   0.008 49
r_work: 0.22908 shift mean:   0.000 shift max:   0.007 50
r_work: 0.22909 shift mean:   0.000 shift max:   0.009 51
r_work: 0.22910 shift mean:   0.000 shift max:   0.007 52
4: Rw: 0.2291 Rf: 0.2712 Rf-Rw: 0.0421 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.42 rama: f: 98.37 o: 0.00 Z: -1.49 cb: 0.00 shift start/prev: 0.235 0.013 n_fev: 52
At refinement end:
 Rw: 0.2291 Rf: 0.2712 Rf-Rw: 0.0421 bond: 0.008 angle: 1.38 clash: 0.0 rota: 0.42 rama: f: 98.37 o: 0.00 Z: -1.49 cb: 0.00 shift start/prev: 0.235 0.013 
Best Rwork, Rfree (after refinement): 0.2291 0.2712
See 1wl3_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 1888.92 seconds
wall clock time: 24 minutes 6.08 seconds (1446.08 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)