Starting qr.refine
on Mon May 20 22:01:27 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u87/1u87.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1u87.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/1u87.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1u87.pdb"
    miller_array {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u87/1u87.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u87/1u87.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)=0.4022 0.3964 0.4511 n_refl.: 4185
       re-set all scales: r(all,work,free)=0.4022 0.3964 0.4511 n_refl.: 4185
         remove outliers: r(all,work,free)=0.4035 0.3978 0.4511 n_refl.: 4182
bulk-solvent and scaling: r(all,work,free)=0.2228 0.2207 0.2418 n_refl.: 4182
         remove outliers: r(all,work,free)=0.2228 0.2207 0.2418 n_refl.: 4182
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 29.974-13.019   97.09    90    10 0.2956  1011.665   929.309 1.853 1.027 0.364
 12.976-10.215   97.06    88    11 0.1646  1408.786  1407.196 2.058 1.022 0.360
 10.207-8.045    98.53   182    19 0.1646  1128.486  1105.038 1.827 1.016 0.320
  8.023-6.324    96.77   350    40 0.2469   694.122   672.702 1.679 1.006 0.303
  6.311-4.969    96.87   696    77 0.2301   632.698   605.834 1.541 0.986 0.260
  4.967-3.908    95.56  1374   153 0.2047   597.915   577.706 1.600 0.954 0.180
  3.907-3.500    91.76   983   109 0.2542   440.299   412.238 1.689 0.926 0.090

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.7029   b_overall=6.6099  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2207 r_free=0.2418
-------------------------------------------------------------------------------
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 ASP   36": "OD1" <-> "OD2"
    Residue "A PHE   46": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A ASP  190": "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: 3506
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 3471
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 209, 3471
          Classifications: {'peptide': 209}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 197}
    Chain: "A"
      Number of atoms: 35
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 35
          Unusual residues: {'GSH': 1}
          Classifications: {'undetermined': 1}
  Time building chain proxies: 0.50, per 1000 atoms: 0.14
  Number of scatterers: 3506
  At special positions: 0
  Unit cell: (123.05, 123.05, 72.51, 90, 90, 120)
  Space group: P 63 2 2 (No. 182)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      14     16.00
     O     316      8.00
     N     282      7.00
     C    1138      6.00
     H    1756      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: 0.67
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  396

  Time building geometry restraints manager: 0.80 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: 1751
        1.13 -     1.30: 289
        1.30 -     1.47: 706
        1.47 -     1.65: 781
        1.65 -     1.82: 23
  Bond restraints: 3550
  Sorted by residual:
  bond pdb=" C3  GSH A 500 "
       pdb=" O31 GSH A 500 "
    ideal  model  delta    sigma   weight residual
    1.214  1.269 -0.055 1.10e-02 8.26e+03 2.48e+01
  bond pdb=" C3  GSH A 500 "
       pdb=" O32 GSH A 500 "
    ideal  model  delta    sigma   weight residual
    1.308  1.234  0.074 2.00e-02 2.50e+03 1.39e+01
  bond pdb=" SG2 GSH A 500 "
       pdb=" HSG GSH A 500 "
    ideal  model  delta    sigma   weight residual
    1.300  1.334 -0.034 1.00e-02 1.00e+04 1.18e+01
  bond pdb=" C1  GSH A 500 "
       pdb=" O11 GSH A 500 "
    ideal  model  delta    sigma   weight residual
    1.213  1.247 -0.034 1.00e-02 1.00e+04 1.17e+01
  bond pdb=" ND1 HIS A 139 "
       pdb=" CE1 HIS A 139 "
    ideal  model  delta    sigma   weight residual
    1.321  1.350 -0.029 1.00e-02 1.00e+04 8.50e+00
  ... (remaining 3545 not shown)

  Histogram of bond angle deviations from ideal:
       95.67 -   103.46: 36
      103.46 -   111.26: 3527
      111.26 -   119.05: 1488
      119.05 -   126.84: 1358
      126.84 -   134.63: 35
  Bond angle restraints: 6444
  Sorted by residual:
  angle pdb=" N1  GSH A 500 "
        pdb=" CA1 GSH A 500 "
        pdb=" HA1 GSH A 500 "
      ideal   model   delta    sigma   weight residual
     124.92  106.51   18.41 3.00e+00 1.11e-01 3.76e+01
  angle pdb=" C1  GSH A 500 "
        pdb=" CA1 GSH A 500 "
        pdb=" HA1 GSH A 500 "
      ideal   model   delta    sigma   weight residual
     124.92  106.62   18.30 3.00e+00 1.11e-01 3.72e+01
  angle pdb=" C2  GSH A 500 "
        pdb=" CA2 GSH A 500 "
        pdb=" HA2 GSH A 500 "
      ideal   model   delta    sigma   weight residual
     124.87  107.04   17.83 3.00e+00 1.11e-01 3.53e+01
  angle pdb=" N2  GSH A 500 "
        pdb=" CA2 GSH A 500 "
        pdb=" HA2 GSH A 500 "
      ideal   model   delta    sigma   weight residual
     124.87  107.28   17.59 3.00e+00 1.11e-01 3.44e+01
  angle pdb=" CB1 GSH A 500 "
        pdb=" CA1 GSH A 500 "
        pdb=" HA1 GSH A 500 "
      ideal   model   delta    sigma   weight residual
     124.92  108.06   16.86 3.00e+00 1.11e-01 3.16e+01
  ... (remaining 6439 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    14.34: 1511
       14.34 -    28.67: 99
       28.67 -    43.01: 33
       43.01 -    57.34: 24
       57.34 -    71.68: 5
  Dihedral angle restraints: 1672
    sinusoidal: 918
      harmonic: 754
  Sorted by residual:
  dihedral pdb=" CA  LEU A  65 "
           pdb=" C   LEU A  65 "
           pdb=" N   THR A  66 "
           pdb=" CA  THR A  66 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  158.68   21.32     0      5.00e+00 4.00e-02 1.82e+01
  dihedral pdb=" C   HIS A 150 "
           pdb=" N   HIS A 150 "
           pdb=" CA  HIS A 150 "
           pdb=" CB  HIS A 150 "
      ideal   model   delta  harmonic     sigma   weight residual
    -122.60 -130.78    8.18     0      2.50e+00 1.60e-01 1.07e+01
  dihedral pdb=" N   HIS A 150 "
           pdb=" C   HIS A 150 "
           pdb=" CA  HIS A 150 "
           pdb=" CB  HIS A 150 "
      ideal   model   delta  harmonic     sigma   weight residual
     122.80  130.72   -7.92     0      2.50e+00 1.60e-01 1.00e+01
  ... (remaining 1669 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    1.008: 254
       1.008 -    2.016: 0
       2.016 -    3.024: 0
       3.024 -    4.031: 0
       4.031 -    5.039: 1
  Chirality restraints: 255
  Sorted by residual:
  chirality pdb=" CA1 GSH A 500 "
            pdb=" CB1 GSH A 500 "
            pdb=" C1  GSH A 500 "
            pdb=" N1  GSH A 500 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.66    2.38   -5.04 2.00e-01 2.50e+01 6.35e+02
  chirality pdb=" CA  HIS A 150 "
            pdb=" N   HIS A 150 "
            pdb=" C   HIS A 150 "
            pdb=" CB  HIS A 150 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.13    0.38 2.00e-01 2.50e+01 3.62e+00
  chirality pdb=" CA  LEU A  13 "
            pdb=" N   LEU A  13 "
            pdb=" C   LEU A  13 "
            pdb=" CB  LEU A  13 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.19    0.32 2.00e-01 2.50e+01 2.64e+00
  ... (remaining 252 not shown)

  Planarity restraints: 502
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 182 "   -0.558 9.50e-02 1.11e+02   2.19e-01 3.36e+02
        pdb=" NE  ARG A 182 "   -0.005 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 182 "   -0.040 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 182 "   -0.140 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 182 "    0.000 2.00e-02 2.50e+03
        pdb="HH11 ARG A 182 "    0.241 2.00e-02 2.50e+03
        pdb="HH12 ARG A 182 "   -0.149 2.00e-02 2.50e+03
        pdb="HH21 ARG A 182 "   -0.018 2.00e-02 2.50e+03
        pdb="HH22 ARG A 182 "    0.136 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  18 "   -0.025 9.50e-02 1.11e+02   1.08e-01 2.60e+02
        pdb=" NE  ARG A  18 "    0.026 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  18 "    0.049 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  18 "    0.027 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  18 "    0.146 2.00e-02 2.50e+03
        pdb="HH11 ARG A  18 "   -0.163 2.00e-02 2.50e+03
        pdb="HH12 ARG A  18 "    0.142 2.00e-02 2.50e+03
        pdb="HH21 ARG A  18 "   -0.052 2.00e-02 2.50e+03
        pdb="HH22 ARG A  18 "   -0.173 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CG1 GSH A 500 "    0.161 2.00e-02 2.50e+03   1.30e-01 2.55e+02
        pdb=" CD1 GSH A 500 "   -0.051 2.00e-02 2.50e+03
        pdb=" OE1 GSH A 500 "   -0.064 2.00e-02 2.50e+03
        pdb=" CA2 GSH A 500 "    0.191 2.00e-02 2.50e+03
        pdb=" N2  GSH A 500 "   -0.168 2.00e-02 2.50e+03
        pdb=" HN2 GSH A 500 "   -0.069 2.00e-02 2.50e+03
  ... (remaining 499 not shown)

  Histogram of nonbonded interaction distances:
        1.39 -     2.03: 134
        2.03 -     2.67: 4763
        2.67 -     3.32: 11023
        3.32 -     3.96: 14389
        3.96 -     4.60: 21860
  Nonbonded interactions: 52169
  Sorted by model distance:
  nonbonded pdb=" HD2 PRO A  53 "
            pdb=" HE2 MET A 132 "
     model   vdw sym.op.
     1.388 2.340 y,x,-z+1
  nonbonded pdb=" OD2 ASP A  77 "
            pdb="HH21 ARG A  89 "
     model   vdw sym.op.
     1.516 1.800 y,x,-z+1
  nonbonded pdb=" OE1 GLU A  51 "
            pdb="HH11 ARG A 136 "
     model   vdw sym.op.
     1.524 1.800 y,x,-z+1
  nonbonded pdb=" OE2 GLU A  96 "
            pdb=" HE2 HIS A 150 "
     model   vdw
     1.526 1.800
  nonbonded pdb=" OD1 ASP A 190 "
            pdb=" HZ1 LYS A 194 "
     model   vdw
     1.591 1.800
  ... (remaining 52164 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      14     15.96       2
   O     316      7.97       2
   N     282      6.97       2
   C    1138      5.97       2
   H    1756      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: 0.2207 Rf: 0.2418 Rf-Rw: 0.0212 bond: 0.009 angle: 1.50 clash: 0.0 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.60 cb: 0.00 shift start/prev: 0.010 0.010 
Optimal weight search:
Data weight (initial): 47.06649480072754
r_work: 0.22068 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21908 shift mean:   0.002 shift max:   0.200 2
r_work: 0.21908 shift mean:   0.000 shift max:   0.000 3
r_work: 0.21921 shift mean:   0.000 shift max:   0.020 4
r_work: 0.21927 shift mean:   0.000 shift max:   0.013 5
r_work: 0.21929 shift mean:   0.000 shift max:   0.012 6
r_work: 0.21926 shift mean:   0.000 shift max:   0.010 7
r_work: 0.21920 shift mean:   0.000 shift max:   0.010 8
r_work: 0.21912 shift mean:   0.000 shift max:   0.009 9
r_work: 0.21902 shift mean:   0.000 shift max:   0.009 10
r_work: 0.21891 shift mean:   0.000 shift max:   0.010 11
r_work: 0.21878 shift mean:   0.000 shift max:   0.010 12
r_work: 0.21860 shift mean:   0.000 shift max:   0.011 13
r_work: 0.21835 shift mean:   0.000 shift max:   0.014 14
r_work: 0.21804 shift mean:   0.001 shift max:   0.018 15
r_work: 0.21764 shift mean:   0.001 shift max:   0.023 16
r_work: 0.21701 shift mean:   0.001 shift max:   0.028 17
r_work: 0.21586 shift mean:   0.002 shift max:   0.049 18
r_work: 0.21514 shift mean:   0.001 shift max:   0.033 19
r_work: 0.21422 shift mean:   0.002 shift max:   0.039 20
r_work: 0.21287 shift mean:   0.003 shift max:   0.062 21
r_work: 0.21188 shift mean:   0.002 shift max:   0.045 22
r_work: 0.21082 shift mean:   0.002 shift max:   0.048 23
r_work: 0.20981 shift mean:   0.002 shift max:   0.046 24
r_work: 0.20895 shift mean:   0.002 shift max:   0.039 25
r_work: 0.20792 shift mean:   0.003 shift max:   0.044 26
r_work: 0.20722 shift mean:   0.002 shift max:   0.028 27
r_work: 0.20641 shift mean:   0.002 shift max:   0.034 28
r_work: 0.20566 shift mean:   0.002 shift max:   0.032 29
r_work: 0.20495 shift mean:   0.002 shift max:   0.032 30
r_work: 0.20414 shift mean:   0.003 shift max:   0.035 31
r_work: 0.20350 shift mean:   0.002 shift max:   0.030 32
r_work: 0.20276 shift mean:   0.003 shift max:   0.034 33
r_work: 0.20216 shift mean:   0.002 shift max:   0.027 34
r_work: 0.20153 shift mean:   0.003 shift max:   0.032 35
r_work: 0.20096 shift mean:   0.002 shift max:   0.031 36
r_work: 0.20039 shift mean:   0.003 shift max:   0.034 37
r_work: 0.19986 shift mean:   0.003 shift max:   0.035 38
r_work: 0.19932 shift mean:   0.003 shift max:   0.036 39
r_work: 0.19886 shift mean:   0.003 shift max:   0.037 40
r_work: 0.19838 shift mean:   0.002 shift max:   0.037 41
r_work: 0.19793 shift mean:   0.002 shift max:   0.037 42
r_work: 0.19752 shift mean:   0.002 shift max:   0.037 43
r_work: 0.19714 shift mean:   0.002 shift max:   0.036 44
r_work: 0.19676 shift mean:   0.002 shift max:   0.035 45
r_work: 0.19639 shift mean:   0.002 shift max:   0.033 46
r_work: 0.19610 shift mean:   0.002 shift max:   0.031 47
r_work: 0.19579 shift mean:   0.002 shift max:   0.030 48
r_work: 0.19553 shift mean:   0.002 shift max:   0.027 49
r_work: 0.19524 shift mean:   0.002 shift max:   0.028 50
r_work: 0.19504 shift mean:   0.002 shift max:   0.024 51
r_work: 0.19484 shift mean:   0.002 shift max:   0.025 52
r_work: 0.19462 shift mean:   0.002 shift max:   0.022 53
r_work: 0.19440 shift mean:   0.002 shift max:   0.023 54
r_work: 0.19423 shift mean:   0.002 shift max:   0.020 55
r_work: 0.19401 shift mean:   0.002 shift max:   0.022 56
r_work: 0.19384 shift mean:   0.002 shift max:   0.020 57
r_work: 0.19365 shift mean:   0.002 shift max:   0.022 58
r_work: 0.19347 shift mean:   0.002 shift max:   0.021 59
r_work: 0.19331 shift mean:   0.002 shift max:   0.021 60
r_work: 0.19313 shift mean:   0.002 shift max:   0.021 61
r_work: 0.19297 shift mean:   0.002 shift max:   0.021 62
r_work: 0.19281 shift mean:   0.002 shift max:   0.020 63
r_work: 0.19264 shift mean:   0.002 shift max:   0.020 64
r_work: 0.19253 shift mean:   0.002 shift max:   0.019 65
r_work: 0.19238 shift mean:   0.002 shift max:   0.019 66
r_work: 0.19224 shift mean:   0.001 shift max:   0.018 67
r_work: 0.19208 shift mean:   0.002 shift max:   0.018 68
r_work: 0.19196 shift mean:   0.001 shift max:   0.017 69
r_work: 0.19186 shift mean:   0.001 shift max:   0.017 70
r_work: 0.19175 shift mean:   0.001 shift max:   0.017 71
r_work: 0.19161 shift mean:   0.001 shift max:   0.016 72
r_work: 0.19149 shift mean:   0.001 shift max:   0.016 73
r_work: 0.19138 shift mean:   0.001 shift max:   0.016 74
r_work: 0.19129 shift mean:   0.001 shift max:   0.014 75
r_work: 0.19117 shift mean:   0.001 shift max:   0.013 76
r_work: 0.19108 shift mean:   0.001 shift max:   0.013 77
r_work: 0.19099 shift mean:   0.001 shift max:   0.012 78
r_work: 0.19091 shift mean:   0.001 shift max:   0.012 79
r_work: 0.19086 shift mean:   0.001 shift max:   0.012 80
r_work: 0.19076 shift mean:   0.001 shift max:   0.012 81
r_work: 0.19070 shift mean:   0.001 shift max:   0.011 82
r_work: 0.19064 shift mean:   0.001 shift max:   0.011 83
r_work: 0.19058 shift mean:   0.001 shift max:   0.010 84
r_work: 0.19052 shift mean:   0.001 shift max:   0.010 85
r_work: 0.19044 shift mean:   0.001 shift max:   0.010 86
r_work: 0.19039 shift mean:   0.001 shift max:   0.009 87
r_work: 0.19034 shift mean:   0.001 shift max:   0.010 88
r_work: 0.19028 shift mean:   0.001 shift max:   0.009 89
r_work: 0.19023 shift mean:   0.001 shift max:   0.009 90
r_work: 0.19017 shift mean:   0.001 shift max:   0.009 91
r_work: 0.19012 shift mean:   0.001 shift max:   0.008 92
r_work: 0.19006 shift mean:   0.001 shift max:   0.009 93
r_work: 0.19004 shift mean:   0.001 shift max:   0.007 94
r_work: 0.18999 shift mean:   0.001 shift max:   0.009 95
r_work: 0.18998 shift mean:   0.001 shift max:   0.006 96
r_work: 0.18994 shift mean:   0.001 shift max:   0.008 97
r_work: 0.18990 shift mean:   0.001 shift max:   0.008 98
r_work: 0.18988 shift mean:   0.001 shift max:   0.009 99
r_work: 0.18987 shift mean:   0.001 shift max:   0.009 100
r_work: 0.18982 shift mean:   0.001 shift max:   0.009 101
r_work: 0.18978 shift mean:   0.001 shift max:   0.010 102
0: Rw: 0.1898 Rf: 0.2285 Rf-Rw: 0.0387 bond: 0.009 angle: 1.53 clash: 0.6 rota: 1.06 rama: f: 97.58 o: 0.48 Z: -1.55 cb: 0.00 shift start/prev: 0.120 0.110 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.1898 Rf: 0.2285 Rf-Rw: 0.0387 bond: 0.009 angle: 1.53 clash: 0.6 rota: 1.06 rama: f: 97.58 o: 0.48 Z: -1.55 cb: 0.00 shift start/prev: 0.120 0.110 rws(prev):  1.000 rws:  0.667 n_fev: 102 (NEXT)
r_work: 0.22068 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21838 shift mean:   0.003 shift max:   0.200 2
r_work: 0.21838 shift mean:   0.000 shift max:   0.000 3
r_work: 0.21852 shift mean:   0.000 shift max:   0.019 4
r_work: 0.21860 shift mean:   0.000 shift max:   0.013 5
r_work: 0.21864 shift mean:   0.000 shift max:   0.011 6
r_work: 0.21859 shift mean:   0.000 shift max:   0.010 7
r_work: 0.21849 shift mean:   0.000 shift max:   0.010 8
r_work: 0.21835 shift mean:   0.000 shift max:   0.010 9
r_work: 0.21819 shift mean:   0.000 shift max:   0.010 10
r_work: 0.21798 shift mean:   0.000 shift max:   0.011 11
r_work: 0.21778 shift mean:   0.000 shift max:   0.011 12
r_work: 0.21751 shift mean:   0.000 shift max:   0.013 13
r_work: 0.21713 shift mean:   0.001 shift max:   0.017 14
r_work: 0.21655 shift mean:   0.001 shift max:   0.022 15
r_work: 0.21577 shift mean:   0.001 shift max:   0.028 16
r_work: 0.21455 shift mean:   0.002 shift max:   0.037 17
r_work: 0.21241 shift mean:   0.004 shift max:   0.068 18
r_work: 0.21105 shift mean:   0.002 shift max:   0.041 19
r_work: 0.20960 shift mean:   0.003 shift max:   0.048 20
r_work: 0.20773 shift mean:   0.004 shift max:   0.065 21
r_work: 0.20639 shift mean:   0.003 shift max:   0.046 22
r_work: 0.20467 shift mean:   0.004 shift max:   0.058 23
r_work: 0.20357 shift mean:   0.003 shift max:   0.040 24
r_work: 0.20241 shift mean:   0.003 shift max:   0.038 25
r_work: 0.20122 shift mean:   0.003 shift max:   0.041 26
r_work: 0.20020 shift mean:   0.003 shift max:   0.035 27
r_work: 0.19910 shift mean:   0.004 shift max:   0.042 28
r_work: 0.19831 shift mean:   0.003 shift max:   0.033 29
r_work: 0.19747 shift mean:   0.003 shift max:   0.037 30
r_work: 0.19670 shift mean:   0.003 shift max:   0.033 31
r_work: 0.19603 shift mean:   0.003 shift max:   0.032 32
r_work: 0.19531 shift mean:   0.003 shift max:   0.036 33
r_work: 0.19470 shift mean:   0.003 shift max:   0.037 34
r_work: 0.19409 shift mean:   0.003 shift max:   0.038 35
r_work: 0.19349 shift mean:   0.003 shift max:   0.040 36
r_work: 0.19295 shift mean:   0.003 shift max:   0.041 37
r_work: 0.19246 shift mean:   0.003 shift max:   0.041 38
r_work: 0.19198 shift mean:   0.003 shift max:   0.043 39
r_work: 0.19150 shift mean:   0.003 shift max:   0.040 40
r_work: 0.19105 shift mean:   0.003 shift max:   0.041 41
r_work: 0.19067 shift mean:   0.003 shift max:   0.037 42
r_work: 0.19033 shift mean:   0.003 shift max:   0.037 43
r_work: 0.19004 shift mean:   0.002 shift max:   0.033 44
r_work: 0.18974 shift mean:   0.003 shift max:   0.033 45
r_work: 0.18947 shift mean:   0.002 shift max:   0.028 46
r_work: 0.18920 shift mean:   0.002 shift max:   0.028 47
r_work: 0.18898 shift mean:   0.002 shift max:   0.024 48
r_work: 0.18873 shift mean:   0.002 shift max:   0.023 49
r_work: 0.18853 shift mean:   0.002 shift max:   0.021 50
r_work: 0.18826 shift mean:   0.002 shift max:   0.020 51
r_work: 0.18808 shift mean:   0.002 shift max:   0.018 52
r_work: 0.18789 shift mean:   0.002 shift max:   0.021 53
r_work: 0.18768 shift mean:   0.002 shift max:   0.020 54
r_work: 0.18752 shift mean:   0.002 shift max:   0.022 55
r_work: 0.18734 shift mean:   0.002 shift max:   0.021 56
r_work: 0.18715 shift mean:   0.002 shift max:   0.023 57
r_work: 0.18699 shift mean:   0.002 shift max:   0.022 58
r_work: 0.18679 shift mean:   0.002 shift max:   0.023 59
r_work: 0.18663 shift mean:   0.002 shift max:   0.022 60
r_work: 0.18646 shift mean:   0.002 shift max:   0.022 61
r_work: 0.18630 shift mean:   0.002 shift max:   0.022 62
r_work: 0.18611 shift mean:   0.002 shift max:   0.021 63
r_work: 0.18597 shift mean:   0.002 shift max:   0.020 64
r_work: 0.18583 shift mean:   0.002 shift max:   0.019 65
r_work: 0.18569 shift mean:   0.002 shift max:   0.018 66
r_work: 0.18555 shift mean:   0.002 shift max:   0.017 67
r_work: 0.18541 shift mean:   0.002 shift max:   0.016 68
r_work: 0.18527 shift mean:   0.002 shift max:   0.016 69
r_work: 0.18516 shift mean:   0.002 shift max:   0.016 70
r_work: 0.18502 shift mean:   0.002 shift max:   0.018 71
r_work: 0.18493 shift mean:   0.002 shift max:   0.016 72
r_work: 0.18482 shift mean:   0.002 shift max:   0.017 73
r_work: 0.18469 shift mean:   0.002 shift max:   0.018 74
r_work: 0.18463 shift mean:   0.001 shift max:   0.014 75
r_work: 0.18454 shift mean:   0.002 shift max:   0.018 76
r_work: 0.18443 shift mean:   0.001 shift max:   0.014 77
r_work: 0.18434 shift mean:   0.001 shift max:   0.015 78
r_work: 0.18427 shift mean:   0.001 shift max:   0.016 79
r_work: 0.18418 shift mean:   0.001 shift max:   0.015 80
r_work: 0.18407 shift mean:   0.001 shift max:   0.017 81
r_work: 0.18399 shift mean:   0.001 shift max:   0.016 82
r_work: 0.18392 shift mean:   0.001 shift max:   0.015 83
r_work: 0.18383 shift mean:   0.001 shift max:   0.015 84
r_work: 0.18377 shift mean:   0.001 shift max:   0.015 85
r_work: 0.18369 shift mean:   0.001 shift max:   0.013 86
r_work: 0.18360 shift mean:   0.001 shift max:   0.016 87
r_work: 0.18355 shift mean:   0.001 shift max:   0.011 88
r_work: 0.18348 shift mean:   0.001 shift max:   0.013 89
r_work: 0.18343 shift mean:   0.001 shift max:   0.012 90
r_work: 0.18336 shift mean:   0.001 shift max:   0.012 91
r_work: 0.18330 shift mean:   0.001 shift max:   0.012 92
r_work: 0.18324 shift mean:   0.001 shift max:   0.011 93
r_work: 0.18318 shift mean:   0.001 shift max:   0.012 94
r_work: 0.18313 shift mean:   0.001 shift max:   0.010 95
r_work: 0.18308 shift mean:   0.001 shift max:   0.010 96
r_work: 0.18301 shift mean:   0.001 shift max:   0.009 97
r_work: 0.18297 shift mean:   0.001 shift max:   0.009 98
r_work: 0.18294 shift mean:   0.001 shift max:   0.009 99
r_work: 0.18288 shift mean:   0.001 shift max:   0.008 100
r_work: 0.18287 shift mean:   0.001 shift max:   0.009 101
r_work: 0.18285 shift mean:   0.001 shift max:   0.007 102
1: Rw: 0.1828 Rf: 0.2268 Rf-Rw: 0.0439 bond: 0.009 angle: 1.55 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.14 cb: 0.00 shift start/prev: 0.143 0.029 rws(prev):  0.667 rws:  0.667 n_fev: 102
1: Rw: 0.1828 Rf: 0.2268 Rf-Rw: 0.0439 bond: 0.009 angle: 1.55 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.14 cb: 0.00 shift start/prev: 0.143 0.029 rws(prev):  0.667 rws:  0.444 n_fev: 102 (NEXT)
r_work: 0.22068 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21729 shift mean:   0.004 shift max:   0.200 2
r_work: 0.21729 shift mean:   0.000 shift max:   0.000 3
r_work: 0.21751 shift mean:   0.000 shift max:   0.018 4
r_work: 0.21759 shift mean:   0.000 shift max:   0.012 5
r_work: 0.21758 shift mean:   0.000 shift max:   0.011 6
r_work: 0.21750 shift mean:   0.000 shift max:   0.011 7
r_work: 0.21731 shift mean:   0.000 shift max:   0.012 8
r_work: 0.21710 shift mean:   0.000 shift max:   0.012 9
r_work: 0.21681 shift mean:   0.000 shift max:   0.012 10
r_work: 0.21648 shift mean:   0.001 shift max:   0.013 11
r_work: 0.21608 shift mean:   0.001 shift max:   0.014 12
r_work: 0.21555 shift mean:   0.001 shift max:   0.018 13
r_work: 0.21476 shift mean:   0.001 shift max:   0.023 14
r_work: 0.21365 shift mean:   0.002 shift max:   0.030 15
r_work: 0.21198 shift mean:   0.003 shift max:   0.037 16
r_work: 0.20863 shift mean:   0.006 shift max:   0.073 17
r_work: 0.20709 shift mean:   0.003 shift max:   0.037 18
r_work: 0.20544 shift mean:   0.003 shift max:   0.040 19
r_work: 0.20331 shift mean:   0.004 shift max:   0.054 20
r_work: 0.20164 shift mean:   0.004 shift max:   0.043 21
r_work: 0.20014 shift mean:   0.004 shift max:   0.040 22
r_work: 0.19836 shift mean:   0.005 shift max:   0.049 23
r_work: 0.19706 shift mean:   0.003 shift max:   0.037 24
r_work: 0.19589 shift mean:   0.004 shift max:   0.038 25
r_work: 0.19451 shift mean:   0.004 shift max:   0.042 26
r_work: 0.19337 shift mean:   0.004 shift max:   0.042 27
r_work: 0.19222 shift mean:   0.004 shift max:   0.042 28
r_work: 0.19139 shift mean:   0.004 shift max:   0.038 29
r_work: 0.19045 shift mean:   0.005 shift max:   0.046 30
r_work: 0.18972 shift mean:   0.004 shift max:   0.039 31
r_work: 0.18896 shift mean:   0.004 shift max:   0.046 32
r_work: 0.18837 shift mean:   0.004 shift max:   0.040 33
r_work: 0.18775 shift mean:   0.004 shift max:   0.045 34
r_work: 0.18719 shift mean:   0.004 shift max:   0.045 35
r_work: 0.18672 shift mean:   0.003 shift max:   0.041 36
r_work: 0.18617 shift mean:   0.004 shift max:   0.049 37
r_work: 0.18575 shift mean:   0.003 shift max:   0.038 38
r_work: 0.18531 shift mean:   0.004 shift max:   0.043 39
r_work: 0.18491 shift mean:   0.003 shift max:   0.038 40
r_work: 0.18450 shift mean:   0.003 shift max:   0.038 41
r_work: 0.18416 shift mean:   0.003 shift max:   0.034 42
r_work: 0.18386 shift mean:   0.003 shift max:   0.030 43
r_work: 0.18349 shift mean:   0.003 shift max:   0.032 44
r_work: 0.18319 shift mean:   0.003 shift max:   0.023 45
r_work: 0.18291 shift mean:   0.003 shift max:   0.026 46
r_work: 0.18264 shift mean:   0.002 shift max:   0.018 47
r_work: 0.18238 shift mean:   0.003 shift max:   0.020 48
r_work: 0.18214 shift mean:   0.003 shift max:   0.021 49
r_work: 0.18193 shift mean:   0.002 shift max:   0.021 50
r_work: 0.18173 shift mean:   0.003 shift max:   0.024 51
r_work: 0.18152 shift mean:   0.002 shift max:   0.022 52
r_work: 0.18134 shift mean:   0.003 shift max:   0.025 53
r_work: 0.18114 shift mean:   0.002 shift max:   0.022 54
r_work: 0.18093 shift mean:   0.003 shift max:   0.025 55
r_work: 0.18078 shift mean:   0.002 shift max:   0.023 56
r_work: 0.18058 shift mean:   0.003 shift max:   0.025 57
r_work: 0.18040 shift mean:   0.002 shift max:   0.021 58
r_work: 0.18021 shift mean:   0.002 shift max:   0.022 59
r_work: 0.18003 shift mean:   0.002 shift max:   0.022 60
r_work: 0.17988 shift mean:   0.002 shift max:   0.020 61
r_work: 0.17969 shift mean:   0.002 shift max:   0.021 62
r_work: 0.17952 shift mean:   0.002 shift max:   0.017 63
r_work: 0.17938 shift mean:   0.002 shift max:   0.018 64
r_work: 0.17925 shift mean:   0.002 shift max:   0.014 65
r_work: 0.17910 shift mean:   0.002 shift max:   0.015 66
r_work: 0.17897 shift mean:   0.002 shift max:   0.012 67
r_work: 0.17883 shift mean:   0.002 shift max:   0.013 68
r_work: 0.17867 shift mean:   0.002 shift max:   0.012 69
r_work: 0.17854 shift mean:   0.002 shift max:   0.013 70
r_work: 0.17839 shift mean:   0.002 shift max:   0.013 71
r_work: 0.17828 shift mean:   0.002 shift max:   0.013 72
r_work: 0.17816 shift mean:   0.002 shift max:   0.013 73
r_work: 0.17806 shift mean:   0.002 shift max:   0.013 74
r_work: 0.17794 shift mean:   0.002 shift max:   0.014 75
r_work: 0.17785 shift mean:   0.002 shift max:   0.013 76
r_work: 0.17773 shift mean:   0.002 shift max:   0.015 77
r_work: 0.17761 shift mean:   0.001 shift max:   0.014 78
r_work: 0.17749 shift mean:   0.002 shift max:   0.015 79
r_work: 0.17740 shift mean:   0.001 shift max:   0.014 80
r_work: 0.17730 shift mean:   0.001 shift max:   0.015 81
r_work: 0.17721 shift mean:   0.001 shift max:   0.014 82
r_work: 0.17710 shift mean:   0.001 shift max:   0.015 83
r_work: 0.17699 shift mean:   0.001 shift max:   0.015 84
r_work: 0.17692 shift mean:   0.001 shift max:   0.016 85
r_work: 0.17684 shift mean:   0.001 shift max:   0.015 86
r_work: 0.17676 shift mean:   0.001 shift max:   0.016 87
r_work: 0.17665 shift mean:   0.001 shift max:   0.017 88
r_work: 0.17659 shift mean:   0.001 shift max:   0.017 89
r_work: 0.17652 shift mean:   0.001 shift max:   0.017 90
r_work: 0.17644 shift mean:   0.001 shift max:   0.018 91
r_work: 0.17638 shift mean:   0.001 shift max:   0.016 92
r_work: 0.17630 shift mean:   0.001 shift max:   0.018 93
r_work: 0.17624 shift mean:   0.001 shift max:   0.015 94
r_work: 0.17618 shift mean:   0.001 shift max:   0.016 95
r_work: 0.17614 shift mean:   0.001 shift max:   0.015 96
r_work: 0.17608 shift mean:   0.001 shift max:   0.015 97
r_work: 0.17603 shift mean:   0.001 shift max:   0.015 98
r_work: 0.17599 shift mean:   0.001 shift max:   0.014 99
r_work: 0.17596 shift mean:   0.001 shift max:   0.013 100
r_work: 0.17592 shift mean:   0.001 shift max:   0.012 101
r_work: 0.17588 shift mean:   0.001 shift max:   0.012 102
2: Rw: 0.1759 Rf: 0.2261 Rf-Rw: 0.0502 bond: 0.009 angle: 1.58 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.18 cb: 0.00 shift start/prev: 0.168 0.032 rws(prev):  0.444 rws:  0.444 n_fev: 102
2: Rw: 0.1759 Rf: 0.2261 Rf-Rw: 0.0502 bond: 0.009 angle: 1.58 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.18 cb: 0.00 shift start/prev: 0.168 0.032 rws(prev):  0.444 rws:  0.296 n_fev: 102 (NEXT)
r_work: 0.22068 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21580 shift mean:   0.005 shift max:   0.200 2
r_work: 0.21580 shift mean:   0.000 shift max:   0.000 3
r_work: 0.21600 shift mean:   0.000 shift max:   0.017 4
r_work: 0.21605 shift mean:   0.000 shift max:   0.011 5
r_work: 0.21597 shift mean:   0.000 shift max:   0.011 6
r_work: 0.21570 shift mean:   0.001 shift max:   0.013 7
r_work: 0.21534 shift mean:   0.001 shift max:   0.015 8
r_work: 0.21490 shift mean:   0.001 shift max:   0.016 9
r_work: 0.21435 shift mean:   0.001 shift max:   0.017 10
r_work: 0.21369 shift mean:   0.001 shift max:   0.018 11
r_work: 0.21288 shift mean:   0.001 shift max:   0.021 12
r_work: 0.21166 shift mean:   0.002 shift max:   0.027 13
r_work: 0.20987 shift mean:   0.003 shift max:   0.034 14
r_work: 0.20733 shift mean:   0.004 shift max:   0.042 15
r_work: 0.20305 shift mean:   0.008 shift max:   0.073 16
r_work: 0.20064 shift mean:   0.005 shift max:   0.044 17
r_work: 0.19811 shift mean:   0.005 shift max:   0.050 18
r_work: 0.19556 shift mean:   0.006 shift max:   0.054 19
r_work: 0.19375 shift mean:   0.005 shift max:   0.044 20
r_work: 0.19158 shift mean:   0.006 shift max:   0.057 21
r_work: 0.19015 shift mean:   0.005 shift max:   0.042 22
r_work: 0.18874 shift mean:   0.005 shift max:   0.046 23
r_work: 0.18750 shift mean:   0.005 shift max:   0.044 24
r_work: 0.18638 shift mean:   0.005 shift max:   0.045 25
r_work: 0.18538 shift mean:   0.005 shift max:   0.049 26
r_work: 0.18453 shift mean:   0.005 shift max:   0.044 27
r_work: 0.18371 shift mean:   0.005 shift max:   0.051 28
r_work: 0.18301 shift mean:   0.005 shift max:   0.046 29
r_work: 0.18235 shift mean:   0.005 shift max:   0.048 30
r_work: 0.18177 shift mean:   0.004 shift max:   0.045 31
r_work: 0.18125 shift mean:   0.005 shift max:   0.047 32
r_work: 0.18078 shift mean:   0.004 shift max:   0.042 33
r_work: 0.18032 shift mean:   0.004 shift max:   0.045 34
r_work: 0.17991 shift mean:   0.004 shift max:   0.038 35
r_work: 0.17948 shift mean:   0.004 shift max:   0.038 36
r_work: 0.17902 shift mean:   0.004 shift max:   0.035 37
r_work: 0.17867 shift mean:   0.004 shift max:   0.032 38
r_work: 0.17828 shift mean:   0.004 shift max:   0.032 39
r_work: 0.17792 shift mean:   0.003 shift max:   0.026 40
r_work: 0.17760 shift mean:   0.004 shift max:   0.026 41
r_work: 0.17731 shift mean:   0.003 shift max:   0.020 42
r_work: 0.17699 shift mean:   0.003 shift max:   0.021 43
r_work: 0.17671 shift mean:   0.003 shift max:   0.022 44
r_work: 0.17649 shift mean:   0.003 shift max:   0.022 45
r_work: 0.17621 shift mean:   0.003 shift max:   0.024 46
r_work: 0.17600 shift mean:   0.003 shift max:   0.021 47
r_work: 0.17569 shift mean:   0.003 shift max:   0.025 48
r_work: 0.17552 shift mean:   0.003 shift max:   0.021 49
r_work: 0.17526 shift mean:   0.003 shift max:   0.024 50
r_work: 0.17504 shift mean:   0.003 shift max:   0.022 51
r_work: 0.17484 shift mean:   0.003 shift max:   0.021 52
r_work: 0.17463 shift mean:   0.003 shift max:   0.023 53
r_work: 0.17443 shift mean:   0.003 shift max:   0.018 54
r_work: 0.17423 shift mean:   0.003 shift max:   0.022 55
r_work: 0.17404 shift mean:   0.002 shift max:   0.015 56
r_work: 0.17387 shift mean:   0.003 shift max:   0.017 57
r_work: 0.17372 shift mean:   0.002 shift max:   0.014 58
r_work: 0.17355 shift mean:   0.002 shift max:   0.014 59
r_work: 0.17334 shift mean:   0.002 shift max:   0.014 60
r_work: 0.17317 shift mean:   0.002 shift max:   0.014 61
r_work: 0.17300 shift mean:   0.002 shift max:   0.015 62
r_work: 0.17284 shift mean:   0.002 shift max:   0.014 63
r_work: 0.17263 shift mean:   0.002 shift max:   0.016 64
r_work: 0.17248 shift mean:   0.002 shift max:   0.014 65
r_work: 0.17230 shift mean:   0.002 shift max:   0.016 66
r_work: 0.17214 shift mean:   0.002 shift max:   0.013 67
r_work: 0.17197 shift mean:   0.002 shift max:   0.015 68
r_work: 0.17182 shift mean:   0.002 shift max:   0.014 69
r_work: 0.17168 shift mean:   0.002 shift max:   0.014 70
r_work: 0.17152 shift mean:   0.002 shift max:   0.015 71
r_work: 0.17141 shift mean:   0.002 shift max:   0.013 72
r_work: 0.17121 shift mean:   0.002 shift max:   0.014 73
r_work: 0.17108 shift mean:   0.002 shift max:   0.012 74
r_work: 0.17097 shift mean:   0.002 shift max:   0.013 75
r_work: 0.17086 shift mean:   0.002 shift max:   0.012 76
r_work: 0.17075 shift mean:   0.002 shift max:   0.011 77
r_work: 0.17065 shift mean:   0.002 shift max:   0.012 78
r_work: 0.17057 shift mean:   0.002 shift max:   0.010 79
r_work: 0.17047 shift mean:   0.002 shift max:   0.012 80
r_work: 0.17038 shift mean:   0.001 shift max:   0.010 81
r_work: 0.17028 shift mean:   0.002 shift max:   0.013 82
r_work: 0.17019 shift mean:   0.002 shift max:   0.012 83
r_work: 0.17009 shift mean:   0.002 shift max:   0.013 84
r_work: 0.17001 shift mean:   0.002 shift max:   0.014 85
r_work: 0.16992 shift mean:   0.002 shift max:   0.013 86
r_work: 0.16984 shift mean:   0.002 shift max:   0.015 87
r_work: 0.16976 shift mean:   0.002 shift max:   0.015 88
r_work: 0.16971 shift mean:   0.002 shift max:   0.014 89
r_work: 0.16959 shift mean:   0.002 shift max:   0.017 90
r_work: 0.16952 shift mean:   0.001 shift max:   0.012 91
r_work: 0.16943 shift mean:   0.002 shift max:   0.016 92
r_work: 0.16936 shift mean:   0.001 shift max:   0.014 93
r_work: 0.16929 shift mean:   0.002 shift max:   0.017 94
r_work: 0.16923 shift mean:   0.002 shift max:   0.016 95
r_work: 0.16916 shift mean:   0.001 shift max:   0.016 96
r_work: 0.16908 shift mean:   0.001 shift max:   0.016 97
r_work: 0.16904 shift mean:   0.001 shift max:   0.015 98
r_work: 0.16899 shift mean:   0.001 shift max:   0.015 99
r_work: 0.16892 shift mean:   0.001 shift max:   0.015 100
r_work: 0.16886 shift mean:   0.001 shift max:   0.014 101
r_work: 0.16879 shift mean:   0.001 shift max:   0.018 102
3: Rw: 0.1688 Rf: 0.2263 Rf-Rw: 0.0575 bond: 0.010 angle: 1.62 clash: 0.6 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.47 cb: 0.00 shift start/prev: 0.197 0.038 rws(prev):  0.296 rws:  0.296 n_fev: 102
3: Rw: 0.1688 Rf: 0.2263 Rf-Rw: 0.0575 bond: 0.010 angle: 1.62 clash: 0.6 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.47 cb: 0.00 shift start/prev: 0.197 0.038 rws(prev):  0.296 rws:  0.198 n_fev: 102 (NEXT)
r_work: 0.22068 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21430 shift mean:   0.006 shift max:   0.180 2
r_work: 0.21427 shift mean:   0.000 shift max:   0.013 3
r_work: 0.21402 shift mean:   0.001 shift max:   0.013 4
r_work: 0.21345 shift mean:   0.001 shift max:   0.018 5
r_work: 0.21261 shift mean:   0.001 shift max:   0.023 6
r_work: 0.21156 shift mean:   0.002 shift max:   0.026 7
r_work: 0.21031 shift mean:   0.002 shift max:   0.027 8
r_work: 0.20889 shift mean:   0.002 shift max:   0.028 9
r_work: 0.20707 shift mean:   0.003 shift max:   0.032 10
r_work: 0.20464 shift mean:   0.004 shift max:   0.037 11
r_work: 0.20102 shift mean:   0.007 shift max:   0.059 12
r_work: 0.19828 shift mean:   0.005 shift max:   0.045 13
r_work: 0.19562 shift mean:   0.006 shift max:   0.054 14
r_work: 0.19231 shift mean:   0.008 shift max:   0.074 15
r_work: 0.19001 shift mean:   0.006 shift max:   0.060 16
r_work: 0.18759 shift mean:   0.007 shift max:   0.071 17
r_work: 0.18597 shift mean:   0.006 shift max:   0.052 18
r_work: 0.18432 shift mean:   0.006 shift max:   0.054 19
r_work: 0.18271 shift mean:   0.007 shift max:   0.063 20
r_work: 0.18173 shift mean:   0.005 shift max:   0.044 21
r_work: 0.18058 shift mean:   0.007 shift max:   0.061 22
r_work: 0.17972 shift mean:   0.005 shift max:   0.048 23
r_work: 0.17884 shift mean:   0.006 shift max:   0.053 24
r_work: 0.17810 shift mean:   0.005 shift max:   0.051 25
r_work: 0.17734 shift mean:   0.005 shift max:   0.050 26
r_work: 0.17671 shift mean:   0.006 shift max:   0.052 27
r_work: 0.17617 shift mean:   0.005 shift max:   0.041 28
r_work: 0.17555 shift mean:   0.006 shift max:   0.051 29
r_work: 0.17510 shift mean:   0.004 shift max:   0.037 30
r_work: 0.17462 shift mean:   0.005 shift max:   0.038 31
r_work: 0.17410 shift mean:   0.005 shift max:   0.038 32
r_work: 0.17373 shift mean:   0.004 shift max:   0.029 33
r_work: 0.17324 shift mean:   0.005 shift max:   0.034 34
r_work: 0.17285 shift mean:   0.004 shift max:   0.025 35
r_work: 0.17247 shift mean:   0.004 shift max:   0.025 36
r_work: 0.17208 shift mean:   0.004 shift max:   0.024 37
r_work: 0.17163 shift mean:   0.004 shift max:   0.025 38
r_work: 0.17127 shift mean:   0.004 shift max:   0.025 39
r_work: 0.17089 shift mean:   0.004 shift max:   0.023 40
r_work: 0.17053 shift mean:   0.004 shift max:   0.026 41
r_work: 0.17020 shift mean:   0.004 shift max:   0.022 42
r_work: 0.16985 shift mean:   0.004 shift max:   0.025 43
r_work: 0.16957 shift mean:   0.004 shift max:   0.022 44
r_work: 0.16931 shift mean:   0.004 shift max:   0.021 45
r_work: 0.16904 shift mean:   0.004 shift max:   0.021 46
r_work: 0.16881 shift mean:   0.003 shift max:   0.018 47
r_work: 0.16853 shift mean:   0.003 shift max:   0.019 48
r_work: 0.16832 shift mean:   0.003 shift max:   0.017 49
r_work: 0.16812 shift mean:   0.003 shift max:   0.018 50
r_work: 0.16792 shift mean:   0.003 shift max:   0.016 51
r_work: 0.16770 shift mean:   0.003 shift max:   0.017 52
r_work: 0.16751 shift mean:   0.003 shift max:   0.015 53
r_work: 0.16729 shift mean:   0.003 shift max:   0.015 54
r_work: 0.16711 shift mean:   0.003 shift max:   0.015 55
r_work: 0.16689 shift mean:   0.003 shift max:   0.015 56
r_work: 0.16668 shift mean:   0.003 shift max:   0.016 57
r_work: 0.16647 shift mean:   0.003 shift max:   0.016 58
r_work: 0.16627 shift mean:   0.003 shift max:   0.017 59
r_work: 0.16607 shift mean:   0.003 shift max:   0.017 60
r_work: 0.16585 shift mean:   0.002 shift max:   0.016 61
r_work: 0.16561 shift mean:   0.003 shift max:   0.017 62
r_work: 0.16545 shift mean:   0.002 shift max:   0.015 63
r_work: 0.16525 shift mean:   0.002 shift max:   0.016 64
r_work: 0.16509 shift mean:   0.002 shift max:   0.015 65
r_work: 0.16491 shift mean:   0.002 shift max:   0.015 66
r_work: 0.16474 shift mean:   0.002 shift max:   0.015 67
r_work: 0.16460 shift mean:   0.002 shift max:   0.013 68
r_work: 0.16447 shift mean:   0.002 shift max:   0.013 69
r_work: 0.16434 shift mean:   0.002 shift max:   0.012 70
r_work: 0.16423 shift mean:   0.002 shift max:   0.011 71
r_work: 0.16409 shift mean:   0.002 shift max:   0.011 72
r_work: 0.16399 shift mean:   0.002 shift max:   0.010 73
r_work: 0.16389 shift mean:   0.002 shift max:   0.011 74
r_work: 0.16381 shift mean:   0.002 shift max:   0.009 75
r_work: 0.16374 shift mean:   0.002 shift max:   0.009 76
r_work: 0.16369 shift mean:   0.002 shift max:   0.009 77
r_work: 0.16364 shift mean:   0.002 shift max:   0.009 78
r_work: 0.16355 shift mean:   0.002 shift max:   0.010 79
r_work: 0.16347 shift mean:   0.002 shift max:   0.010 80
r_work: 0.16342 shift mean:   0.002 shift max:   0.009 81
r_work: 0.16337 shift mean:   0.002 shift max:   0.011 82
r_work: 0.16333 shift mean:   0.001 shift max:   0.008 83
r_work: 0.16323 shift mean:   0.002 shift max:   0.011 84
r_work: 0.16316 shift mean:   0.002 shift max:   0.010 85
r_work: 0.16311 shift mean:   0.002 shift max:   0.012 86
r_work: 0.16304 shift mean:   0.002 shift max:   0.011 87
r_work: 0.16298 shift mean:   0.002 shift max:   0.011 88
r_work: 0.16290 shift mean:   0.002 shift max:   0.012 89
r_work: 0.16283 shift mean:   0.001 shift max:   0.010 90
r_work: 0.16278 shift mean:   0.002 shift max:   0.011 91
r_work: 0.16270 shift mean:   0.001 shift max:   0.011 92
r_work: 0.16262 shift mean:   0.001 shift max:   0.011 93
r_work: 0.16258 shift mean:   0.002 shift max:   0.013 94
r_work: 0.16253 shift mean:   0.001 shift max:   0.012 95
r_work: 0.16245 shift mean:   0.002 shift max:   0.015 96
r_work: 0.16239 shift mean:   0.002 shift max:   0.013 97
r_work: 0.16233 shift mean:   0.002 shift max:   0.015 98
r_work: 0.16224 shift mean:   0.002 shift max:   0.015 99
r_work: 0.16219 shift mean:   0.002 shift max:   0.015 100
r_work: 0.16211 shift mean:   0.002 shift max:   0.016 101
4: Rw: 0.1621 Rf: 0.2267 Rf-Rw: 0.0646 bond: 0.010 angle: 1.70 clash: 1.4 rota: 1.06 rama: f: 97.10 o: 0.48 Z: -2.24 cb: 0.00 shift start/prev: 0.223 0.038 rws(prev):  0.198 rws:  0.198 n_fev: 101
4: Rw: 0.1621 Rf: 0.2267 Rf-Rw: 0.0646 bond: 0.010 angle: 1.70 clash: 1.4 rota: 1.06 rama: f: 97.10 o: 0.48 Z: -2.24 cb: 0.00 shift start/prev: 0.223 0.038 rws(prev):  0.198 rws:  0.296 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2261
Best restraints scale: 0.444
Best Rwork, Rfree (at refinement start): 0.1833 0.2300
At refinement start
 Rw: 0.1833 Rf: 0.2300 Rf-Rw: 0.0467 bond: 0.009 angle: 1.58 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.18 cb: 0.00 shift start/prev: 0.168 0.075 
Refinement:
r_work: 0.18327 shift mean:   0.000 shift max:   0.000 1
r_work: 0.18272 shift mean:   0.002 shift max:   0.019 2
r_work: 0.18272 shift mean:   0.000 shift max:   0.000 3
r_work: 0.18278 shift mean:   0.000 shift max:   0.003 4
r_work: 0.18282 shift mean:   0.000 shift max:   0.002 5
r_work: 0.18284 shift mean:   0.000 shift max:   0.002 6
r_work: 0.18284 shift mean:   0.000 shift max:   0.002 7
r_work: 0.18282 shift mean:   0.000 shift max:   0.002 8
r_work: 0.18281 shift mean:   0.000 shift max:   0.001 9
r_work: 0.18279 shift mean:   0.000 shift max:   0.002 10
r_work: 0.18277 shift mean:   0.000 shift max:   0.002 11
r_work: 0.18275 shift mean:   0.000 shift max:   0.002 12
r_work: 0.18270 shift mean:   0.000 shift max:   0.003 13
r_work: 0.18266 shift mean:   0.000 shift max:   0.004 14
r_work: 0.18258 shift mean:   0.001 shift max:   0.006 15
r_work: 0.18245 shift mean:   0.001 shift max:   0.009 16
r_work: 0.18223 shift mean:   0.001 shift max:   0.015 17
r_work: 0.18195 shift mean:   0.002 shift max:   0.020 18
r_work: 0.18174 shift mean:   0.001 shift max:   0.015 19
r_work: 0.18150 shift mean:   0.001 shift max:   0.017 20
r_work: 0.18136 shift mean:   0.001 shift max:   0.013 21
r_work: 0.18119 shift mean:   0.001 shift max:   0.014 22
r_work: 0.18098 shift mean:   0.001 shift max:   0.016 23
r_work: 0.18082 shift mean:   0.001 shift max:   0.014 24
r_work: 0.18061 shift mean:   0.002 shift max:   0.017 25
r_work: 0.18045 shift mean:   0.001 shift max:   0.014 26
r_work: 0.18025 shift mean:   0.002 shift max:   0.017 27
r_work: 0.18008 shift mean:   0.002 shift max:   0.014 28
r_work: 0.17991 shift mean:   0.002 shift max:   0.015 29
r_work: 0.17976 shift mean:   0.002 shift max:   0.014 30
r_work: 0.17956 shift mean:   0.002 shift max:   0.013 31
r_work: 0.17940 shift mean:   0.002 shift max:   0.013 32
r_work: 0.17926 shift mean:   0.002 shift max:   0.012 33
r_work: 0.17913 shift mean:   0.002 shift max:   0.011 34
r_work: 0.17901 shift mean:   0.002 shift max:   0.011 35
r_work: 0.17890 shift mean:   0.002 shift max:   0.010 36
r_work: 0.17876 shift mean:   0.002 shift max:   0.011 37
r_work: 0.17868 shift mean:   0.001 shift max:   0.009 38
r_work: 0.17856 shift mean:   0.002 shift max:   0.012 39
r_work: 0.17843 shift mean:   0.002 shift max:   0.011 40
r_work: 0.17833 shift mean:   0.002 shift max:   0.014 41
r_work: 0.17821 shift mean:   0.002 shift max:   0.014 42
r_work: 0.17814 shift mean:   0.002 shift max:   0.014 43
r_work: 0.17803 shift mean:   0.002 shift max:   0.016 44
r_work: 0.17796 shift mean:   0.001 shift max:   0.014 45
r_work: 0.17787 shift mean:   0.002 shift max:   0.016 46
r_work: 0.17781 shift mean:   0.001 shift max:   0.016 47
r_work: 0.17774 shift mean:   0.001 shift max:   0.014 48
r_work: 0.17769 shift mean:   0.002 shift max:   0.018 49
r_work: 0.17763 shift mean:   0.001 shift max:   0.014 50
r_work: 0.17756 shift mean:   0.002 shift max:   0.019 51
r_work: 0.17748 shift mean:   0.001 shift max:   0.017 52
0: Rw: 0.1775 Rf: 0.2272 Rf-Rw: 0.0497 bond: 0.009 angle: 1.59 clash: 0.9 rota: 1.06 rama: f: 97.58 o: 0.48 Z: -1.56 cb: 0.00 shift start/prev: 0.203 0.049 n_fev: 52
r_work: 0.17748 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17742 shift mean:   0.001 shift max:   0.036 2
r_work: 0.17744 shift mean:   0.000 shift max:   0.015 3
r_work: 0.17745 shift mean:   0.000 shift max:   0.003 4
r_work: 0.17746 shift mean:   0.000 shift max:   0.003 5
r_work: 0.17746 shift mean:   0.000 shift max:   0.002 6
r_work: 0.17746 shift mean:   0.000 shift max:   0.002 7
r_work: 0.17745 shift mean:   0.000 shift max:   0.002 8
r_work: 0.17745 shift mean:   0.000 shift max:   0.002 9
r_work: 0.17745 shift mean:   0.000 shift max:   0.001 10
r_work: 0.17744 shift mean:   0.000 shift max:   0.001 11
r_work: 0.17744 shift mean:   0.000 shift max:   0.001 12
r_work: 0.17742 shift mean:   0.000 shift max:   0.001 13
r_work: 0.17741 shift mean:   0.000 shift max:   0.001 14
r_work: 0.17741 shift mean:   0.000 shift max:   0.002 15
r_work: 0.17738 shift mean:   0.000 shift max:   0.003 16
r_work: 0.17735 shift mean:   0.000 shift max:   0.004 17
r_work: 0.17734 shift mean:   0.001 shift max:   0.007 18
r_work: 0.17730 shift mean:   0.001 shift max:   0.009 19
r_work: 0.17726 shift mean:   0.001 shift max:   0.005 20
r_work: 0.17722 shift mean:   0.001 shift max:   0.006 21
r_work: 0.17717 shift mean:   0.001 shift max:   0.007 22
r_work: 0.17713 shift mean:   0.001 shift max:   0.006 23
r_work: 0.17710 shift mean:   0.001 shift max:   0.008 24
r_work: 0.17707 shift mean:   0.001 shift max:   0.008 25
r_work: 0.17704 shift mean:   0.001 shift max:   0.009 26
r_work: 0.17699 shift mean:   0.001 shift max:   0.012 27
r_work: 0.17695 shift mean:   0.001 shift max:   0.011 28
r_work: 0.17692 shift mean:   0.001 shift max:   0.014 29
r_work: 0.17689 shift mean:   0.001 shift max:   0.012 30
r_work: 0.17684 shift mean:   0.001 shift max:   0.015 31
r_work: 0.17681 shift mean:   0.001 shift max:   0.013 32
r_work: 0.17676 shift mean:   0.001 shift max:   0.016 33
r_work: 0.17672 shift mean:   0.001 shift max:   0.015 34
r_work: 0.17669 shift mean:   0.001 shift max:   0.018 35
r_work: 0.17663 shift mean:   0.001 shift max:   0.017 36
r_work: 0.17664 shift mean:   0.001 shift max:   0.020 37
r_work: 0.17661 shift mean:   0.001 shift max:   0.018 38
r_work: 0.17657 shift mean:   0.002 shift max:   0.021 39
r_work: 0.17652 shift mean:   0.001 shift max:   0.018 40
r_work: 0.17653 shift mean:   0.001 shift max:   0.019 41
r_work: 0.17652 shift mean:   0.001 shift max:   0.016 42
r_work: 0.17652 shift mean:   0.001 shift max:   0.016 43
r_work: 0.17654 shift mean:   0.001 shift max:   0.015 44
r_work: 0.17654 shift mean:   0.001 shift max:   0.012 45
r_work: 0.17655 shift mean:   0.001 shift max:   0.012 46
r_work: 0.17657 shift mean:   0.001 shift max:   0.010 47
r_work: 0.17657 shift mean:   0.001 shift max:   0.010 48
r_work: 0.17656 shift mean:   0.001 shift max:   0.009 49
r_work: 0.17657 shift mean:   0.001 shift max:   0.009 50
r_work: 0.17655 shift mean:   0.001 shift max:   0.009 51
r_work: 0.17655 shift mean:   0.001 shift max:   0.008 52
1: Rw: 0.1766 Rf: 0.2285 Rf-Rw: 0.0519 bond: 0.009 angle: 1.60 clash: 0.3 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.13 cb: 0.00 shift start/prev: 0.216 0.030 n_fev: 52
r_work: 0.17655 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17654 shift mean:   0.001 shift max:   0.014 2
r_work: 0.17654 shift mean:   0.000 shift max:   0.005 3
r_work: 0.17654 shift mean:   0.000 shift max:   0.001 4
r_work: 0.17654 shift mean:   0.000 shift max:   0.001 5
r_work: 0.17654 shift mean:   0.000 shift max:   0.001 6
r_work: 0.17654 shift mean:   0.000 shift max:   0.001 7
r_work: 0.17653 shift mean:   0.000 shift max:   0.001 8
r_work: 0.17653 shift mean:   0.000 shift max:   0.001 9
r_work: 0.17653 shift mean:   0.000 shift max:   0.001 10
r_work: 0.17652 shift mean:   0.000 shift max:   0.001 11
r_work: 0.17652 shift mean:   0.000 shift max:   0.001 12
r_work: 0.17651 shift mean:   0.000 shift max:   0.001 13
r_work: 0.17650 shift mean:   0.000 shift max:   0.001 14
r_work: 0.17650 shift mean:   0.000 shift max:   0.001 15
r_work: 0.17649 shift mean:   0.000 shift max:   0.002 16
r_work: 0.17648 shift mean:   0.000 shift max:   0.003 17
r_work: 0.17644 shift mean:   0.000 shift max:   0.005 18
r_work: 0.17637 shift mean:   0.001 shift max:   0.008 19
r_work: 0.17633 shift mean:   0.000 shift max:   0.004 20
r_work: 0.17630 shift mean:   0.000 shift max:   0.004 21
r_work: 0.17626 shift mean:   0.000 shift max:   0.005 22
r_work: 0.17623 shift mean:   0.000 shift max:   0.004 23
r_work: 0.17620 shift mean:   0.000 shift max:   0.004 24
r_work: 0.17617 shift mean:   0.001 shift max:   0.005 25
r_work: 0.17614 shift mean:   0.001 shift max:   0.005 26
r_work: 0.17609 shift mean:   0.001 shift max:   0.006 27
r_work: 0.17605 shift mean:   0.001 shift max:   0.006 28
r_work: 0.17601 shift mean:   0.001 shift max:   0.008 29
r_work: 0.17598 shift mean:   0.001 shift max:   0.006 30
r_work: 0.17593 shift mean:   0.001 shift max:   0.009 31
r_work: 0.17589 shift mean:   0.001 shift max:   0.007 32
r_work: 0.17587 shift mean:   0.001 shift max:   0.008 33
r_work: 0.17583 shift mean:   0.001 shift max:   0.009 34
r_work: 0.17582 shift mean:   0.001 shift max:   0.008 35
r_work: 0.17580 shift mean:   0.001 shift max:   0.009 36
r_work: 0.17577 shift mean:   0.001 shift max:   0.009 37
r_work: 0.17575 shift mean:   0.001 shift max:   0.008 38
r_work: 0.17572 shift mean:   0.001 shift max:   0.010 39
r_work: 0.17571 shift mean:   0.001 shift max:   0.007 40
r_work: 0.17570 shift mean:   0.001 shift max:   0.009 41
r_work: 0.17570 shift mean:   0.001 shift max:   0.008 42
r_work: 0.17569 shift mean:   0.001 shift max:   0.008 43
r_work: 0.17568 shift mean:   0.001 shift max:   0.008 44
r_work: 0.17568 shift mean:   0.001 shift max:   0.007 45
r_work: 0.17566 shift mean:   0.001 shift max:   0.007 46
r_work: 0.17566 shift mean:   0.000 shift max:   0.006 47
r_work: 0.17565 shift mean:   0.001 shift max:   0.006 48
r_work: 0.17565 shift mean:   0.001 shift max:   0.008 49
r_work: 0.17564 shift mean:   0.000 shift max:   0.006 50
r_work: 0.17563 shift mean:   0.001 shift max:   0.010 51
r_work: 0.17562 shift mean:   0.001 shift max:   0.008 52
2: Rw: 0.1756 Rf: 0.2282 Rf-Rw: 0.0525 bond: 0.009 angle: 1.60 clash: 0.3 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.21 cb: 0.00 shift start/prev: 0.228 0.020 n_fev: 52
r_work: 0.17562 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17561 shift mean:   0.001 shift max:   0.013 2
r_work: 0.17561 shift mean:   0.000 shift max:   0.005 3
r_work: 0.17562 shift mean:   0.000 shift max:   0.001 4
r_work: 0.17561 shift mean:   0.000 shift max:   0.001 5
r_work: 0.17562 shift mean:   0.000 shift max:   0.001 6
r_work: 0.17561 shift mean:   0.000 shift max:   0.001 7
r_work: 0.17561 shift mean:   0.000 shift max:   0.001 8
r_work: 0.17561 shift mean:   0.000 shift max:   0.001 9
r_work: 0.17562 shift mean:   0.000 shift max:   0.000 10
r_work: 0.17562 shift mean:   0.000 shift max:   0.000 11
r_work: 0.17561 shift mean:   0.000 shift max:   0.000 12
r_work: 0.17561 shift mean:   0.000 shift max:   0.000 13
r_work: 0.17561 shift mean:   0.000 shift max:   0.000 14
r_work: 0.17561 shift mean:   0.000 shift max:   0.001 15
r_work: 0.17560 shift mean:   0.000 shift max:   0.001 16
r_work: 0.17558 shift mean:   0.000 shift max:   0.001 17
r_work: 0.17558 shift mean:   0.000 shift max:   0.002 18
r_work: 0.17556 shift mean:   0.000 shift max:   0.003 19
r_work: 0.17556 shift mean:   0.000 shift max:   0.002 20
r_work: 0.17555 shift mean:   0.000 shift max:   0.002 21
r_work: 0.17553 shift mean:   0.000 shift max:   0.002 22
r_work: 0.17552 shift mean:   0.000 shift max:   0.002 23
r_work: 0.17551 shift mean:   0.000 shift max:   0.002 24
r_work: 0.17551 shift mean:   0.000 shift max:   0.002 25
r_work: 0.17550 shift mean:   0.000 shift max:   0.003 26
r_work: 0.17550 shift mean:   0.000 shift max:   0.004 27
r_work: 0.17548 shift mean:   0.000 shift max:   0.003 28
r_work: 0.17548 shift mean:   0.001 shift max:   0.004 29
r_work: 0.17545 shift mean:   0.000 shift max:   0.003 30
r_work: 0.17544 shift mean:   0.001 shift max:   0.005 31
r_work: 0.17542 shift mean:   0.000 shift max:   0.004 32
r_work: 0.17542 shift mean:   0.001 shift max:   0.005 33
r_work: 0.17541 shift mean:   0.001 shift max:   0.005 34
r_work: 0.17540 shift mean:   0.001 shift max:   0.005 35
r_work: 0.17539 shift mean:   0.001 shift max:   0.006 36
r_work: 0.17540 shift mean:   0.001 shift max:   0.006 37
r_work: 0.17540 shift mean:   0.001 shift max:   0.006 38
r_work: 0.17539 shift mean:   0.001 shift max:   0.008 39
r_work: 0.17538 shift mean:   0.001 shift max:   0.005 40
r_work: 0.17542 shift mean:   0.001 shift max:   0.007 41
r_work: 0.17542 shift mean:   0.001 shift max:   0.006 42
r_work: 0.17541 shift mean:   0.001 shift max:   0.007 43
r_work: 0.17540 shift mean:   0.001 shift max:   0.006 44
r_work: 0.17540 shift mean:   0.000 shift max:   0.005 45
r_work: 0.17543 shift mean:   0.001 shift max:   0.005 46
r_work: 0.17544 shift mean:   0.000 shift max:   0.004 47
r_work: 0.17543 shift mean:   0.000 shift max:   0.005 48
r_work: 0.17544 shift mean:   0.000 shift max:   0.005 49
r_work: 0.17542 shift mean:   0.000 shift max:   0.004 50
r_work: 0.17540 shift mean:   0.001 shift max:   0.007 51
r_work: 0.17540 shift mean:   0.000 shift max:   0.005 52
3: Rw: 0.1754 Rf: 0.2292 Rf-Rw: 0.0538 bond: 0.010 angle: 1.60 clash: 0.3 rota: 1.06 rama: f: 98.07 o: 0.48 Z: -1.19 cb: 0.00 shift start/prev: 0.234 0.016 n_fev: 52
r_work: 0.17540 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17540 shift mean:   0.001 shift max:   0.009 2
r_work: 0.17540 shift mean:   0.000 shift max:   0.004 3
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 4
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 5
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 6
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 7
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 8
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 9
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 10
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 11
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 12
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 13
r_work: 0.17539 shift mean:   0.000 shift max:   0.000 14
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 15
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 16
r_work: 0.17539 shift mean:   0.000 shift max:   0.001 17
r_work: 0.17539 shift mean:   0.000 shift max:   0.002 18
r_work: 0.17538 shift mean:   0.000 shift max:   0.003 19
r_work: 0.17536 shift mean:   0.000 shift max:   0.003 20
r_work: 0.17535 shift mean:   0.000 shift max:   0.003 21
r_work: 0.17534 shift mean:   0.000 shift max:   0.003 22
r_work: 0.17534 shift mean:   0.000 shift max:   0.002 23
r_work: 0.17533 shift mean:   0.000 shift max:   0.002 24
r_work: 0.17532 shift mean:   0.000 shift max:   0.003 25
r_work: 0.17529 shift mean:   0.000 shift max:   0.003 26
r_work: 0.17526 shift mean:   0.000 shift max:   0.003 27
r_work: 0.17524 shift mean:   0.000 shift max:   0.003 28
r_work: 0.17523 shift mean:   0.000 shift max:   0.004 29
r_work: 0.17522 shift mean:   0.000 shift max:   0.003 30
r_work: 0.17520 shift mean:   0.000 shift max:   0.004 31
r_work: 0.17519 shift mean:   0.000 shift max:   0.003 32
r_work: 0.17519 shift mean:   0.000 shift max:   0.004 33
r_work: 0.17518 shift mean:   0.000 shift max:   0.004 34
r_work: 0.17517 shift mean:   0.000 shift max:   0.004 35
r_work: 0.17515 shift mean:   0.000 shift max:   0.004 36
r_work: 0.17514 shift mean:   0.000 shift max:   0.004 37
r_work: 0.17513 shift mean:   0.000 shift max:   0.004 38
r_work: 0.17514 shift mean:   0.000 shift max:   0.005 39
r_work: 0.17513 shift mean:   0.000 shift max:   0.003 40
r_work: 0.17511 shift mean:   0.000 shift max:   0.004 41
r_work: 0.17511 shift mean:   0.000 shift max:   0.004 42
r_work: 0.17511 shift mean:   0.000 shift max:   0.004 43
r_work: 0.17513 shift mean:   0.000 shift max:   0.004 44
r_work: 0.17512 shift mean:   0.000 shift max:   0.003 45
r_work: 0.17512 shift mean:   0.000 shift max:   0.003 46
r_work: 0.17510 shift mean:   0.000 shift max:   0.003 47
r_work: 0.17508 shift mean:   0.000 shift max:   0.003 48
r_work: 0.17509 shift mean:   0.000 shift max:   0.004 49
r_work: 0.17508 shift mean:   0.000 shift max:   0.003 50
r_work: 0.17507 shift mean:   0.000 shift max:   0.005 51
r_work: 0.17506 shift mean:   0.000 shift max:   0.004 52
4: Rw: 0.1751 Rf: 0.2289 Rf-Rw: 0.0538 bond: 0.009 angle: 1.61 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.19 cb: 0.00 shift start/prev: 0.239 0.010 n_fev: 52
At refinement end:
 Rw: 0.1751 Rf: 0.2289 Rf-Rw: 0.0538 bond: 0.009 angle: 1.61 clash: 0.6 rota: 0.53 rama: f: 98.07 o: 0.48 Z: -1.19 cb: 0.00 shift start/prev: 0.239 0.010 
Best Rwork, Rfree (after refinement): 0.1751 0.2289
See 1u87_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 513.93 seconds
wall clock time: 8 minutes 55.09 seconds (535.09 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)