Starting qr.refine
on Tue May 21 01:11:00 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1fp9/1fp9.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fp9.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/1fp9/1fp9.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1fp9/1fp9.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fp9.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1fp9.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)=0.4717 0.4596 0.5686 n_refl.: 10132
       re-set all scales: r(all,work,free)=0.4717 0.4596 0.5686 n_refl.: 10132
         remove outliers: r(all,work,free)=0.4464 0.4316 0.5686 n_refl.: 10127
bulk-solvent and scaling: r(all,work,free)=0.2620 0.2597 0.2827 n_refl.: 10127
         remove outliers: r(all,work,free)=0.2618 0.2596 0.2827 n_refl.: 10126
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 52.125-14.829   89.91    87    11 0.2210  1470.852  1438.046 2.131 1.133 0.400
 14.763-11.705   97.09    91     9 0.1539  1533.057  1514.872 2.038 1.124 0.410
 11.688-9.266    96.82   191    22 0.1434  1791.536  1768.017 1.981 1.111 0.415
  9.245-7.329    97.77   355    40 0.1615  1336.000  1317.702 1.867 1.091 0.420
  7.324-5.801    97.35   727    80 0.2267   948.571   929.261 1.721 1.061 0.420
  5.796-4.593    96.03  1414   157 0.2229  1136.783  1098.560 1.724 1.011 0.400
  4.593-3.637    95.96  2819   314 0.2709  1052.505   993.350 1.927 0.930 0.350
  3.636-3.100    96.38  3428   381 0.3217   720.567   652.363 2.057 0.835 0.110

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.9365   b_overall=5.7540  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2596 r_free=0.2827
-------------------------------------------------------------------------------
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    7": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE   35": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR   59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE   90": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  101": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  130": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  144": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  181": "OE1" <-> "OE2"
    Residue "A PHE  232": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A ASP  293": "OD1" <-> "OD2"
    Residue "A PHE  295": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  303": "OE1" <-> "OE2"
    Residue "A GLU  410": "OE1" <-> "OE2"
  Time to flip residues: 0.00s

  Monomer Library directory:
    "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib"
  Total number of atoms: 7982
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 7982
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 500, 7982
          Classifications: {'peptide': 500}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 38, 'TRANS': 461}
  Time building chain proxies: 0.92, per 1000 atoms: 0.12
  Number of scatterers: 7982
  At special positions: 0
  Unit cell: (104.913, 52.445, 104.908, 90, 96.42, 90)
  Space group: C 1 2 1 (No. 5)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      11     16.00
     O     707      8.00
     N     703      7.00
     C    2641      6.00
     H    3920      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: 1.65
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  910

  Time building geometry restraints manager: 1.90 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: 3919
        1.13 -     1.30: 660
        1.30 -     1.47: 1823
        1.47 -     1.64: 1700
        1.64 -     1.81: 21
  Bond restraints: 8123
  Sorted by residual:
  bond pdb=" CE1 HIS A 294 "
       pdb=" NE2 HIS A 294 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.72e+00
  bond pdb=" CE1 HIS A 409 "
       pdb=" NE2 HIS A 409 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.71e+00
  bond pdb=" CE1 HIS A 185 "
       pdb=" NE2 HIS A 185 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.42e+00
  bond pdb=" CE1 HIS A  12 "
       pdb=" NE2 HIS A  12 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.39e+00
  bond pdb=" CE1 HIS A 384 "
       pdb=" NE2 HIS A 384 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.96e+00
  ... (remaining 8118 not shown)

  Histogram of bond angle deviations from ideal:
       96.20 -   103.85: 156
      103.85 -   111.50: 7778
      111.50 -   119.15: 3221
      119.15 -   126.80: 3355
      126.80 -   134.45: 145
  Bond angle restraints: 14655
  Sorted by residual:
  angle pdb=" CA  ASP A 397 "
        pdb=" CB  ASP A 397 "
        pdb=" CG  ASP A 397 "
      ideal   model   delta    sigma   weight residual
     112.60  117.62   -5.02 1.00e+00 1.00e+00 2.52e+01
  angle pdb=" CA  ASP A 370 "
        pdb=" CB  ASP A 370 "
        pdb=" CG  ASP A 370 "
      ideal   model   delta    sigma   weight residual
     112.60  117.57   -4.97 1.00e+00 1.00e+00 2.47e+01
  angle pdb=" CA  ASP A 213 "
        pdb=" CB  ASP A 213 "
        pdb=" CG  ASP A 213 "
      ideal   model   delta    sigma   weight residual
     112.60  117.21   -4.61 1.00e+00 1.00e+00 2.12e+01
  angle pdb=" CA  PHE A 325 "
        pdb=" CB  PHE A 325 "
        pdb=" CG  PHE A 325 "
      ideal   model   delta    sigma   weight residual
     113.80  109.70    4.10 1.00e+00 1.00e+00 1.68e+01
  angle pdb=" CA  HIS A 394 "
        pdb=" CB  HIS A 394 "
        pdb=" CG  HIS A 394 "
      ideal   model   delta    sigma   weight residual
     113.80  109.88    3.92 1.00e+00 1.00e+00 1.54e+01
  ... (remaining 14650 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.41: 3535
       17.41 -    34.82: 195
       34.82 -    52.23: 77
       52.23 -    69.64: 27
       69.64 -    87.05: 5
  Dihedral angle restraints: 3839
    sinusoidal: 2018
      harmonic: 1821
  Sorted by residual:
  dihedral pdb=" N   ARG A  75 "
           pdb=" C   ARG A  75 "
           pdb=" CA  ARG A  75 "
           pdb=" CB  ARG A  75 "
      ideal   model   delta  harmonic     sigma   weight residual
     122.80  135.00  -12.20     0      2.50e+00 1.60e-01 2.38e+01
  dihedral pdb=" CA  ASP A 397 "
           pdb=" C   ASP A 397 "
           pdb=" N   THR A 398 "
           pdb=" CA  THR A 398 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  155.63   24.37     0      5.00e+00 4.00e-02 2.38e+01
  dihedral pdb=" C   ARG A  75 "
           pdb=" N   ARG A  75 "
           pdb=" CA  ARG A  75 "
           pdb=" CB  ARG A  75 "
      ideal   model   delta  harmonic     sigma   weight residual
    -122.60 -134.58   11.98     0      2.50e+00 1.60e-01 2.29e+01
  ... (remaining 3836 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.109: 401
       0.109 -    0.218: 135
       0.218 -    0.327: 26
       0.327 -    0.437: 1
       0.437 -    0.546: 1
  Chirality restraints: 564
  Sorted by residual:
  chirality pdb=" CA  ARG A  75 "
            pdb=" N   ARG A  75 "
            pdb=" C   ARG A  75 "
            pdb=" CB  ARG A  75 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    1.96    0.55 2.00e-01 2.50e+01 7.44e+00
  chirality pdb=" CA  ASN A 157 "
            pdb=" N   ASN A 157 "
            pdb=" C   ASN A 157 "
            pdb=" CB  ASN A 157 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.18    0.33 2.00e-01 2.50e+01 2.78e+00
  chirality pdb=" CA  ARG A 166 "
            pdb=" N   ARG A 166 "
            pdb=" C   ARG A 166 "
            pdb=" CB  ARG A 166 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.19    0.32 2.00e-01 2.50e+01 2.59e+00
  ... (remaining 561 not shown)

  Planarity restraints: 1211
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 296 "   -0.238 9.50e-02 1.11e+02   1.74e-01 5.50e+02
        pdb=" NE  ARG A 296 "   -0.020 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 296 "   -0.049 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 296 "   -0.052 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 296 "   -0.117 2.00e-02 2.50e+03
        pdb="HH11 ARG A 296 "    0.253 2.00e-02 2.50e+03
        pdb="HH12 ARG A 296 "   -0.252 2.00e-02 2.50e+03
        pdb="HH21 ARG A 296 "   -0.016 2.00e-02 2.50e+03
        pdb="HH22 ARG A 296 "    0.265 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  80 "    0.368 9.50e-02 1.11e+02   1.77e-01 3.80e+02
        pdb=" NE  ARG A  80 "    0.002 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  80 "    0.061 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  80 "    0.142 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  80 "    0.082 2.00e-02 2.50e+03
        pdb="HH11 ARG A  80 "   -0.252 2.00e-02 2.50e+03
        pdb="HH12 ARG A  80 "    0.150 2.00e-02 2.50e+03
        pdb="HH21 ARG A  80 "   -0.034 2.00e-02 2.50e+03
        pdb="HH22 ARG A  80 "   -0.168 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 291 "   -0.308 9.50e-02 1.11e+02   1.55e-01 3.12e+02
        pdb=" NE  ARG A 291 "   -0.058 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 291 "   -0.067 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 291 "   -0.102 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 291 "   -0.079 2.00e-02 2.50e+03
        pdb="HH11 ARG A 291 "    0.112 2.00e-02 2.50e+03
        pdb="HH12 ARG A 291 "    0.106 2.00e-02 2.50e+03
        pdb="HH21 ARG A 291 "    0.234 2.00e-02 2.50e+03
        pdb="HH22 ARG A 291 "   -0.132 2.00e-02 2.50e+03
  ... (remaining 1208 not shown)

  Histogram of nonbonded interaction distances:
        1.16 -     1.85: 74
        1.85 -     2.54: 6778
        2.54 -     3.22: 26601
        3.22 -     3.91: 35783
        3.91 -     4.60: 55015
  Nonbonded interactions: 124251
  Sorted by model distance:
  nonbonded pdb=" OE1 GLU A 132 "
            pdb="HH11 ARG A 404 "
     model   vdw sym.op.
     1.162 1.800 x,y-1,z
  nonbonded pdb=" HG  SER A 307 "
            pdb=" HB3 PRO A 305 "
     model   vdw sym.op.
     1.398 2.170 -x+1,y,-z
  nonbonded pdb=" HB3 PRO A 305 "
            pdb=" HG  SER A 307 "
     model   vdw sym.op.
     1.398 2.170 -x+1,y,-z
  nonbonded pdb="HE22 GLN A  27 "
            pdb=" HD3 ARG A  75 "
     model   vdw sym.op.
     1.523 2.170 -x+1,y,-z+1
  nonbonded pdb="HE22 GLN A  27 "
            pdb=" HD2 ARG A  75 "
     model   vdw sym.op.
     1.539 2.170 -x+1,y,-z+1
  ... (remaining 124246 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      11     15.96       2
   O     707      7.97       2
   N     703      6.97       2
   C    2641      5.97       2
   H    3920      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: 0.2596 Rf: 0.2827 Rf-Rw: 0.0231 bond: 0.009 angle: 1.44 clash: 0.3 rota: 0.75 rama: f: 97.59 o: 0.00 Z: -1.26 cb: 0.22 shift start/prev: 0.032 0.032 
Optimal weight search:
Data weight (initial): 108.91484610009648
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25878 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25878 shift mean:   0.000 shift max:   0.000 3
r_work: 0.25880 shift mean:   0.000 shift max:   0.019 4
r_work: 0.25881 shift mean:   0.000 shift max:   0.012 5
r_work: 0.25878 shift mean:   0.000 shift max:   0.013 6
r_work: 0.25873 shift mean:   0.000 shift max:   0.013 7
r_work: 0.25864 shift mean:   0.000 shift max:   0.012 8
r_work: 0.25853 shift mean:   0.000 shift max:   0.015 9
r_work: 0.25839 shift mean:   0.000 shift max:   0.017 10
r_work: 0.25822 shift mean:   0.000 shift max:   0.020 11
r_work: 0.25802 shift mean:   0.000 shift max:   0.025 12
r_work: 0.25773 shift mean:   0.000 shift max:   0.032 13
r_work: 0.25733 shift mean:   0.001 shift max:   0.044 14
r_work: 0.25675 shift mean:   0.001 shift max:   0.059 15
r_work: 0.25566 shift mean:   0.002 shift max:   0.109 16
r_work: 0.25512 shift mean:   0.001 shift max:   0.054 17
r_work: 0.25454 shift mean:   0.001 shift max:   0.059 18
r_work: 0.25386 shift mean:   0.001 shift max:   0.071 19
r_work: 0.25333 shift mean:   0.001 shift max:   0.054 20
r_work: 0.25278 shift mean:   0.001 shift max:   0.054 21
r_work: 0.25222 shift mean:   0.001 shift max:   0.055 22
r_work: 0.25176 shift mean:   0.001 shift max:   0.045 23
r_work: 0.25115 shift mean:   0.002 shift max:   0.057 24
r_work: 0.25065 shift mean:   0.001 shift max:   0.045 25
r_work: 0.25009 shift mean:   0.002 shift max:   0.047 26
r_work: 0.24955 shift mean:   0.002 shift max:   0.048 27
r_work: 0.24905 shift mean:   0.002 shift max:   0.041 28
r_work: 0.24849 shift mean:   0.002 shift max:   0.044 29
r_work: 0.24797 shift mean:   0.002 shift max:   0.037 30
r_work: 0.24745 shift mean:   0.002 shift max:   0.035 31
r_work: 0.24692 shift mean:   0.002 shift max:   0.031 32
r_work: 0.24645 shift mean:   0.002 shift max:   0.029 33
r_work: 0.24598 shift mean:   0.002 shift max:   0.028 34
r_work: 0.24550 shift mean:   0.002 shift max:   0.029 35
r_work: 0.24508 shift mean:   0.002 shift max:   0.025 36
r_work: 0.24460 shift mean:   0.002 shift max:   0.027 37
r_work: 0.24421 shift mean:   0.002 shift max:   0.023 38
r_work: 0.24377 shift mean:   0.002 shift max:   0.028 39
r_work: 0.24342 shift mean:   0.002 shift max:   0.024 40
r_work: 0.24303 shift mean:   0.002 shift max:   0.029 41
r_work: 0.24271 shift mean:   0.002 shift max:   0.025 42
r_work: 0.24236 shift mean:   0.002 shift max:   0.029 43
r_work: 0.24202 shift mean:   0.002 shift max:   0.029 44
r_work: 0.24172 shift mean:   0.002 shift max:   0.029 45
r_work: 0.24136 shift mean:   0.002 shift max:   0.034 46
r_work: 0.24112 shift mean:   0.002 shift max:   0.029 47
r_work: 0.24083 shift mean:   0.002 shift max:   0.032 48
r_work: 0.24059 shift mean:   0.002 shift max:   0.031 49
r_work: 0.24037 shift mean:   0.002 shift max:   0.031 50
r_work: 0.24013 shift mean:   0.002 shift max:   0.039 51
r_work: 0.23996 shift mean:   0.001 shift max:   0.028 52
r_work: 0.23977 shift mean:   0.002 shift max:   0.034 53
r_work: 0.23960 shift mean:   0.002 shift max:   0.031 54
r_work: 0.23944 shift mean:   0.002 shift max:   0.033 55
r_work: 0.23930 shift mean:   0.002 shift max:   0.032 56
r_work: 0.23918 shift mean:   0.001 shift max:   0.029 57
r_work: 0.23906 shift mean:   0.002 shift max:   0.030 58
r_work: 0.23896 shift mean:   0.001 shift max:   0.023 59
r_work: 0.23885 shift mean:   0.001 shift max:   0.024 60
r_work: 0.23876 shift mean:   0.001 shift max:   0.021 61
r_work: 0.23868 shift mean:   0.001 shift max:   0.019 62
r_work: 0.23858 shift mean:   0.001 shift max:   0.023 63
r_work: 0.23852 shift mean:   0.001 shift max:   0.017 64
r_work: 0.23846 shift mean:   0.001 shift max:   0.020 65
r_work: 0.23838 shift mean:   0.001 shift max:   0.018 66
r_work: 0.23832 shift mean:   0.001 shift max:   0.020 67
r_work: 0.23826 shift mean:   0.001 shift max:   0.020 68
r_work: 0.23819 shift mean:   0.001 shift max:   0.019 69
r_work: 0.23812 shift mean:   0.001 shift max:   0.021 70
r_work: 0.23807 shift mean:   0.001 shift max:   0.015 71
r_work: 0.23803 shift mean:   0.001 shift max:   0.019 72
r_work: 0.23799 shift mean:   0.001 shift max:   0.016 73
r_work: 0.23795 shift mean:   0.001 shift max:   0.016 74
r_work: 0.23790 shift mean:   0.001 shift max:   0.020 75
r_work: 0.23786 shift mean:   0.001 shift max:   0.016 76
r_work: 0.23781 shift mean:   0.001 shift max:   0.019 77
r_work: 0.23777 shift mean:   0.001 shift max:   0.016 78
r_work: 0.23774 shift mean:   0.001 shift max:   0.018 79
r_work: 0.23769 shift mean:   0.001 shift max:   0.017 80
r_work: 0.23765 shift mean:   0.001 shift max:   0.018 81
r_work: 0.23762 shift mean:   0.001 shift max:   0.016 82
r_work: 0.23760 shift mean:   0.001 shift max:   0.017 83
r_work: 0.23756 shift mean:   0.001 shift max:   0.017 84
r_work: 0.23751 shift mean:   0.001 shift max:   0.016 85
r_work: 0.23748 shift mean:   0.001 shift max:   0.018 86
r_work: 0.23745 shift mean:   0.001 shift max:   0.017 87
r_work: 0.23741 shift mean:   0.001 shift max:   0.016 88
r_work: 0.23738 shift mean:   0.001 shift max:   0.017 89
r_work: 0.23734 shift mean:   0.001 shift max:   0.013 90
r_work: 0.23730 shift mean:   0.001 shift max:   0.015 91
r_work: 0.23726 shift mean:   0.001 shift max:   0.014 92
r_work: 0.23723 shift mean:   0.001 shift max:   0.014 93
r_work: 0.23718 shift mean:   0.001 shift max:   0.014 94
r_work: 0.23713 shift mean:   0.001 shift max:   0.013 95
r_work: 0.23709 shift mean:   0.001 shift max:   0.012 96
r_work: 0.23706 shift mean:   0.001 shift max:   0.010 97
r_work: 0.23702 shift mean:   0.001 shift max:   0.011 98
r_work: 0.23699 shift mean:   0.001 shift max:   0.010 99
r_work: 0.23694 shift mean:   0.001 shift max:   0.010 100
r_work: 0.23690 shift mean:   0.001 shift max:   0.011 101
r_work: 0.23686 shift mean:   0.001 shift max:   0.009 102
0: Rw: 0.2369 Rf: 0.2749 Rf-Rw: 0.0380 bond: 0.009 angle: 1.46 clash: 0.5 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.13 cb: 0.22 shift start/prev: 0.120 0.089 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.2369 Rf: 0.2749 Rf-Rw: 0.0380 bond: 0.009 angle: 1.46 clash: 0.5 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.13 cb: 0.22 shift start/prev: 0.120 0.089 rws(prev):  1.000 rws:  0.667 n_fev: 102 (NEXT)
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25843 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25843 shift mean:   0.000 shift max:   0.000 3
r_work: 0.25846 shift mean:   0.000 shift max:   0.019 4
r_work: 0.25847 shift mean:   0.000 shift max:   0.012 5
r_work: 0.25843 shift mean:   0.000 shift max:   0.012 6
r_work: 0.25834 shift mean:   0.000 shift max:   0.012 7
r_work: 0.25820 shift mean:   0.000 shift max:   0.014 8
r_work: 0.25801 shift mean:   0.000 shift max:   0.017 9
r_work: 0.25780 shift mean:   0.000 shift max:   0.020 10
r_work: 0.25754 shift mean:   0.000 shift max:   0.023 11
r_work: 0.25719 shift mean:   0.001 shift max:   0.029 12
r_work: 0.25672 shift mean:   0.001 shift max:   0.039 13
r_work: 0.25603 shift mean:   0.001 shift max:   0.053 14
r_work: 0.25496 shift mean:   0.002 shift max:   0.077 15
r_work: 0.25379 shift mean:   0.002 shift max:   0.087 16
r_work: 0.25267 shift mean:   0.002 shift max:   0.084 17
r_work: 0.25151 shift mean:   0.002 shift max:   0.088 18
r_work: 0.25055 shift mean:   0.002 shift max:   0.073 19
r_work: 0.24946 shift mean:   0.002 shift max:   0.081 20
r_work: 0.24875 shift mean:   0.002 shift max:   0.053 21
r_work: 0.24790 shift mean:   0.002 shift max:   0.059 22
r_work: 0.24712 shift mean:   0.002 shift max:   0.055 23
r_work: 0.24635 shift mean:   0.002 shift max:   0.053 24
r_work: 0.24548 shift mean:   0.002 shift max:   0.058 25
r_work: 0.24468 shift mean:   0.002 shift max:   0.052 26
r_work: 0.24391 shift mean:   0.003 shift max:   0.049 27
r_work: 0.24313 shift mean:   0.003 shift max:   0.045 28
r_work: 0.24246 shift mean:   0.002 shift max:   0.039 29
r_work: 0.24179 shift mean:   0.003 shift max:   0.035 30
r_work: 0.24117 shift mean:   0.003 shift max:   0.032 31
r_work: 0.24056 shift mean:   0.003 shift max:   0.029 32
r_work: 0.24000 shift mean:   0.003 shift max:   0.027 33
r_work: 0.23942 shift mean:   0.003 shift max:   0.027 34
r_work: 0.23888 shift mean:   0.003 shift max:   0.025 35
r_work: 0.23838 shift mean:   0.003 shift max:   0.026 36
r_work: 0.23792 shift mean:   0.002 shift max:   0.025 37
r_work: 0.23749 shift mean:   0.003 shift max:   0.026 38
r_work: 0.23709 shift mean:   0.002 shift max:   0.024 39
r_work: 0.23672 shift mean:   0.003 shift max:   0.026 40
r_work: 0.23636 shift mean:   0.002 shift max:   0.024 41
r_work: 0.23603 shift mean:   0.002 shift max:   0.026 42
r_work: 0.23568 shift mean:   0.002 shift max:   0.026 43
r_work: 0.23539 shift mean:   0.002 shift max:   0.029 44
r_work: 0.23511 shift mean:   0.002 shift max:   0.026 45
r_work: 0.23484 shift mean:   0.002 shift max:   0.033 46
r_work: 0.23461 shift mean:   0.002 shift max:   0.032 47
r_work: 0.23437 shift mean:   0.002 shift max:   0.038 48
r_work: 0.23417 shift mean:   0.002 shift max:   0.036 49
r_work: 0.23394 shift mean:   0.002 shift max:   0.039 50
r_work: 0.23374 shift mean:   0.002 shift max:   0.040 51
r_work: 0.23357 shift mean:   0.002 shift max:   0.037 52
r_work: 0.23340 shift mean:   0.002 shift max:   0.040 53
r_work: 0.23325 shift mean:   0.002 shift max:   0.034 54
r_work: 0.23312 shift mean:   0.002 shift max:   0.035 55
r_work: 0.23298 shift mean:   0.002 shift max:   0.032 56
r_work: 0.23285 shift mean:   0.002 shift max:   0.030 57
r_work: 0.23270 shift mean:   0.002 shift max:   0.030 58
r_work: 0.23259 shift mean:   0.002 shift max:   0.025 59
r_work: 0.23248 shift mean:   0.002 shift max:   0.024 60
r_work: 0.23234 shift mean:   0.002 shift max:   0.023 61
r_work: 0.23223 shift mean:   0.001 shift max:   0.022 62
r_work: 0.23209 shift mean:   0.002 shift max:   0.025 63
r_work: 0.23200 shift mean:   0.001 shift max:   0.020 64
r_work: 0.23187 shift mean:   0.002 shift max:   0.026 65
r_work: 0.23179 shift mean:   0.001 shift max:   0.017 66
r_work: 0.23170 shift mean:   0.001 shift max:   0.023 67
r_work: 0.23160 shift mean:   0.001 shift max:   0.023 68
r_work: 0.23148 shift mean:   0.001 shift max:   0.025 69
r_work: 0.23137 shift mean:   0.002 shift max:   0.027 70
r_work: 0.23126 shift mean:   0.001 shift max:   0.024 71
r_work: 0.23114 shift mean:   0.001 shift max:   0.025 72
r_work: 0.23105 shift mean:   0.001 shift max:   0.020 73
r_work: 0.23095 shift mean:   0.001 shift max:   0.022 74
r_work: 0.23089 shift mean:   0.001 shift max:   0.019 75
r_work: 0.23082 shift mean:   0.001 shift max:   0.018 76
r_work: 0.23072 shift mean:   0.001 shift max:   0.021 77
r_work: 0.23068 shift mean:   0.001 shift max:   0.015 78
r_work: 0.23060 shift mean:   0.001 shift max:   0.018 79
r_work: 0.23054 shift mean:   0.001 shift max:   0.014 80
r_work: 0.23048 shift mean:   0.001 shift max:   0.016 81
r_work: 0.23042 shift mean:   0.001 shift max:   0.015 82
r_work: 0.23037 shift mean:   0.001 shift max:   0.013 83
r_work: 0.23032 shift mean:   0.001 shift max:   0.015 84
r_work: 0.23028 shift mean:   0.001 shift max:   0.012 85
r_work: 0.23023 shift mean:   0.001 shift max:   0.015 86
r_work: 0.23019 shift mean:   0.001 shift max:   0.011 87
r_work: 0.23015 shift mean:   0.001 shift max:   0.012 88
r_work: 0.23010 shift mean:   0.001 shift max:   0.013 89
r_work: 0.23006 shift mean:   0.001 shift max:   0.010 90
r_work: 0.23002 shift mean:   0.001 shift max:   0.015 91
r_work: 0.23000 shift mean:   0.001 shift max:   0.011 92
r_work: 0.22997 shift mean:   0.001 shift max:   0.014 93
r_work: 0.22992 shift mean:   0.001 shift max:   0.013 94
r_work: 0.22988 shift mean:   0.001 shift max:   0.014 95
r_work: 0.22982 shift mean:   0.001 shift max:   0.013 96
r_work: 0.22979 shift mean:   0.001 shift max:   0.014 97
r_work: 0.22975 shift mean:   0.001 shift max:   0.014 98
r_work: 0.22971 shift mean:   0.001 shift max:   0.013 99
r_work: 0.22965 shift mean:   0.001 shift max:   0.015 100
r_work: 0.22960 shift mean:   0.001 shift max:   0.013 101
r_work: 0.22955 shift mean:   0.001 shift max:   0.013 102
1: Rw: 0.2295 Rf: 0.2727 Rf-Rw: 0.0431 bond: 0.009 angle: 1.48 clash: 0.5 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.29 cb: 0.22 shift start/prev: 0.144 0.030 rws(prev):  0.667 rws:  0.667 n_fev: 102
1: Rw: 0.2295 Rf: 0.2727 Rf-Rw: 0.0431 bond: 0.009 angle: 1.48 clash: 0.5 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.29 cb: 0.22 shift start/prev: 0.144 0.030 rws(prev):  0.667 rws:  0.444 n_fev: 102 (NEXT)
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25791 shift mean:   0.002 shift max:   0.200 2
r_work: 0.25791 shift mean:   0.000 shift max:   0.000 3
r_work: 0.25794 shift mean:   0.000 shift max:   0.018 4
r_work: 0.25792 shift mean:   0.000 shift max:   0.011 5
r_work: 0.25784 shift mean:   0.000 shift max:   0.012 6
r_work: 0.25767 shift mean:   0.000 shift max:   0.012 7
r_work: 0.25742 shift mean:   0.000 shift max:   0.018 8
r_work: 0.25711 shift mean:   0.001 shift max:   0.022 9
r_work: 0.25672 shift mean:   0.001 shift max:   0.025 10
r_work: 0.25624 shift mean:   0.001 shift max:   0.030 11
r_work: 0.25559 shift mean:   0.001 shift max:   0.039 12
r_work: 0.25467 shift mean:   0.001 shift max:   0.054 13
r_work: 0.25337 shift mean:   0.002 shift max:   0.074 14
r_work: 0.25095 shift mean:   0.004 shift max:   0.137 15
r_work: 0.24967 shift mean:   0.002 shift max:   0.074 16
r_work: 0.24828 shift mean:   0.003 shift max:   0.080 17
r_work: 0.24666 shift mean:   0.003 shift max:   0.094 18
r_work: 0.24552 shift mean:   0.002 shift max:   0.066 19
r_work: 0.24420 shift mean:   0.003 shift max:   0.077 20
r_work: 0.24318 shift mean:   0.003 shift max:   0.061 21
r_work: 0.24210 shift mean:   0.003 shift max:   0.063 22
r_work: 0.24075 shift mean:   0.004 shift max:   0.078 23
r_work: 0.23987 shift mean:   0.003 shift max:   0.052 24
r_work: 0.23872 shift mean:   0.004 shift max:   0.062 25
r_work: 0.23795 shift mean:   0.003 shift max:   0.044 26
r_work: 0.23713 shift mean:   0.003 shift max:   0.046 27
r_work: 0.23625 shift mean:   0.004 shift max:   0.045 28
r_work: 0.23550 shift mean:   0.003 shift max:   0.035 29
r_work: 0.23465 shift mean:   0.004 shift max:   0.040 30
r_work: 0.23403 shift mean:   0.003 shift max:   0.029 31
r_work: 0.23334 shift mean:   0.004 shift max:   0.033 32
r_work: 0.23274 shift mean:   0.003 shift max:   0.029 33
r_work: 0.23211 shift mean:   0.004 shift max:   0.031 34
r_work: 0.23152 shift mean:   0.004 shift max:   0.033 35
r_work: 0.23103 shift mean:   0.003 shift max:   0.030 36
r_work: 0.23046 shift mean:   0.004 shift max:   0.036 37
r_work: 0.23003 shift mean:   0.003 shift max:   0.031 38
r_work: 0.22957 shift mean:   0.003 shift max:   0.033 39
r_work: 0.22916 shift mean:   0.003 shift max:   0.030 40
r_work: 0.22876 shift mean:   0.003 shift max:   0.031 41
r_work: 0.22844 shift mean:   0.003 shift max:   0.028 42
r_work: 0.22811 shift mean:   0.003 shift max:   0.028 43
r_work: 0.22781 shift mean:   0.003 shift max:   0.026 44
r_work: 0.22757 shift mean:   0.003 shift max:   0.025 45
r_work: 0.22729 shift mean:   0.003 shift max:   0.029 46
r_work: 0.22706 shift mean:   0.003 shift max:   0.032 47
r_work: 0.22683 shift mean:   0.003 shift max:   0.031 48
r_work: 0.22663 shift mean:   0.003 shift max:   0.034 49
r_work: 0.22643 shift mean:   0.003 shift max:   0.034 50
r_work: 0.22623 shift mean:   0.003 shift max:   0.037 51
r_work: 0.22608 shift mean:   0.002 shift max:   0.032 52
r_work: 0.22591 shift mean:   0.002 shift max:   0.035 53
r_work: 0.22576 shift mean:   0.002 shift max:   0.033 54
r_work: 0.22561 shift mean:   0.002 shift max:   0.033 55
r_work: 0.22547 shift mean:   0.002 shift max:   0.035 56
r_work: 0.22533 shift mean:   0.002 shift max:   0.032 57
r_work: 0.22522 shift mean:   0.002 shift max:   0.033 58
r_work: 0.22509 shift mean:   0.002 shift max:   0.028 59
r_work: 0.22499 shift mean:   0.002 shift max:   0.027 60
r_work: 0.22487 shift mean:   0.002 shift max:   0.024 61
r_work: 0.22478 shift mean:   0.002 shift max:   0.021 62
r_work: 0.22468 shift mean:   0.002 shift max:   0.020 63
r_work: 0.22458 shift mean:   0.002 shift max:   0.019 64
r_work: 0.22448 shift mean:   0.002 shift max:   0.019 65
r_work: 0.22438 shift mean:   0.001 shift max:   0.017 66
r_work: 0.22428 shift mean:   0.002 shift max:   0.018 67
r_work: 0.22420 shift mean:   0.002 shift max:   0.017 68
r_work: 0.22410 shift mean:   0.001 shift max:   0.016 69
r_work: 0.22401 shift mean:   0.002 shift max:   0.017 70
r_work: 0.22393 shift mean:   0.001 shift max:   0.014 71
r_work: 0.22387 shift mean:   0.001 shift max:   0.014 72
r_work: 0.22378 shift mean:   0.001 shift max:   0.012 73
r_work: 0.22371 shift mean:   0.001 shift max:   0.012 74
r_work: 0.22366 shift mean:   0.001 shift max:   0.012 75
r_work: 0.22360 shift mean:   0.001 shift max:   0.011 76
r_work: 0.22355 shift mean:   0.001 shift max:   0.012 77
r_work: 0.22350 shift mean:   0.001 shift max:   0.012 78
r_work: 0.22345 shift mean:   0.001 shift max:   0.012 79
r_work: 0.22343 shift mean:   0.001 shift max:   0.013 80
r_work: 0.22339 shift mean:   0.001 shift max:   0.012 81
r_work: 0.22335 shift mean:   0.001 shift max:   0.014 82
r_work: 0.22332 shift mean:   0.001 shift max:   0.011 83
r_work: 0.22327 shift mean:   0.001 shift max:   0.014 84
r_work: 0.22323 shift mean:   0.001 shift max:   0.009 85
r_work: 0.22319 shift mean:   0.001 shift max:   0.012 86
r_work: 0.22314 shift mean:   0.001 shift max:   0.013 87
r_work: 0.22310 shift mean:   0.001 shift max:   0.014 88
r_work: 0.22306 shift mean:   0.001 shift max:   0.015 89
r_work: 0.22303 shift mean:   0.001 shift max:   0.013 90
r_work: 0.22300 shift mean:   0.001 shift max:   0.015 91
r_work: 0.22296 shift mean:   0.001 shift max:   0.012 92
r_work: 0.22292 shift mean:   0.001 shift max:   0.013 93
r_work: 0.22286 shift mean:   0.001 shift max:   0.014 94
r_work: 0.22283 shift mean:   0.001 shift max:   0.012 95
r_work: 0.22279 shift mean:   0.001 shift max:   0.015 96
r_work: 0.22276 shift mean:   0.001 shift max:   0.012 97
r_work: 0.22272 shift mean:   0.001 shift max:   0.014 98
r_work: 0.22267 shift mean:   0.001 shift max:   0.013 99
r_work: 0.22262 shift mean:   0.001 shift max:   0.015 100
r_work: 0.22259 shift mean:   0.001 shift max:   0.015 101
r_work: 0.22253 shift mean:   0.001 shift max:   0.014 102
2: Rw: 0.2225 Rf: 0.2720 Rf-Rw: 0.0494 bond: 0.009 angle: 1.51 clash: 0.8 rota: 0.75 rama: f: 97.19 o: 0.00 Z: -1.57 cb: 0.22 shift start/prev: 0.169 0.033 rws(prev):  0.444 rws:  0.444 n_fev: 102
2: Rw: 0.2225 Rf: 0.2720 Rf-Rw: 0.0494 bond: 0.009 angle: 1.51 clash: 0.8 rota: 0.75 rama: f: 97.19 o: 0.00 Z: -1.57 cb: 0.22 shift start/prev: 0.169 0.033 rws(prev):  0.444 rws:  0.296 n_fev: 102 (NEXT)
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25716 shift mean:   0.002 shift max:   0.200 2
r_work: 0.25714 shift mean:   0.000 shift max:   0.016 3
r_work: 0.25706 shift mean:   0.000 shift max:   0.011 4
r_work: 0.25685 shift mean:   0.000 shift max:   0.014 5
r_work: 0.25648 shift mean:   0.001 shift max:   0.019 6
r_work: 0.25594 shift mean:   0.001 shift max:   0.026 7
r_work: 0.25527 shift mean:   0.001 shift max:   0.032 8
r_work: 0.25448 shift mean:   0.001 shift max:   0.037 9
r_work: 0.25346 shift mean:   0.002 shift max:   0.046 10
r_work: 0.25206 shift mean:   0.002 shift max:   0.062 11
r_work: 0.25007 shift mean:   0.003 shift max:   0.087 12
r_work: 0.24712 shift mean:   0.005 shift max:   0.133 13
r_work: 0.24511 shift mean:   0.004 shift max:   0.094 14
r_work: 0.24282 shift mean:   0.004 shift max:   0.106 15
r_work: 0.24102 shift mean:   0.004 shift max:   0.086 16
r_work: 0.23945 shift mean:   0.004 shift max:   0.078 17
r_work: 0.23772 shift mean:   0.004 shift max:   0.087 18
r_work: 0.23637 shift mean:   0.004 shift max:   0.068 19
r_work: 0.23497 shift mean:   0.004 shift max:   0.073 20
r_work: 0.23373 shift mean:   0.004 shift max:   0.063 21
r_work: 0.23253 shift mean:   0.004 shift max:   0.059 22
r_work: 0.23142 shift mean:   0.004 shift max:   0.051 23
r_work: 0.23041 shift mean:   0.004 shift max:   0.048 24
r_work: 0.22951 shift mean:   0.004 shift max:   0.043 25
r_work: 0.22861 shift mean:   0.004 shift max:   0.041 26
r_work: 0.22784 shift mean:   0.004 shift max:   0.041 27
r_work: 0.22705 shift mean:   0.005 shift max:   0.044 28
r_work: 0.22639 shift mean:   0.004 shift max:   0.041 29
r_work: 0.22572 shift mean:   0.004 shift max:   0.044 30
r_work: 0.22513 shift mean:   0.004 shift max:   0.043 31
r_work: 0.22452 shift mean:   0.004 shift max:   0.043 32
r_work: 0.22397 shift mean:   0.004 shift max:   0.041 33
r_work: 0.22349 shift mean:   0.004 shift max:   0.038 34
r_work: 0.22300 shift mean:   0.004 shift max:   0.040 35
r_work: 0.22260 shift mean:   0.004 shift max:   0.032 36
r_work: 0.22220 shift mean:   0.004 shift max:   0.034 37
r_work: 0.22188 shift mean:   0.003 shift max:   0.027 38
r_work: 0.22152 shift mean:   0.004 shift max:   0.029 39
r_work: 0.22123 shift mean:   0.003 shift max:   0.023 40
r_work: 0.22097 shift mean:   0.003 shift max:   0.026 41
r_work: 0.22071 shift mean:   0.003 shift max:   0.024 42
r_work: 0.22046 shift mean:   0.003 shift max:   0.026 43
r_work: 0.22024 shift mean:   0.003 shift max:   0.030 44
r_work: 0.22002 shift mean:   0.003 shift max:   0.030 45
r_work: 0.21982 shift mean:   0.003 shift max:   0.033 46
r_work: 0.21965 shift mean:   0.003 shift max:   0.030 47
r_work: 0.21947 shift mean:   0.003 shift max:   0.036 48
r_work: 0.21931 shift mean:   0.003 shift max:   0.031 49
r_work: 0.21913 shift mean:   0.003 shift max:   0.034 50
r_work: 0.21897 shift mean:   0.003 shift max:   0.035 51
r_work: 0.21883 shift mean:   0.002 shift max:   0.030 52
r_work: 0.21865 shift mean:   0.003 shift max:   0.036 53
r_work: 0.21852 shift mean:   0.002 shift max:   0.026 54
r_work: 0.21837 shift mean:   0.002 shift max:   0.030 55
r_work: 0.21825 shift mean:   0.002 shift max:   0.025 56
r_work: 0.21812 shift mean:   0.002 shift max:   0.025 57
r_work: 0.21796 shift mean:   0.002 shift max:   0.027 58
r_work: 0.21781 shift mean:   0.002 shift max:   0.020 59
r_work: 0.21766 shift mean:   0.002 shift max:   0.026 60
r_work: 0.21756 shift mean:   0.002 shift max:   0.017 61
r_work: 0.21745 shift mean:   0.002 shift max:   0.020 62
r_work: 0.21735 shift mean:   0.002 shift max:   0.019 63
r_work: 0.21725 shift mean:   0.002 shift max:   0.016 64
r_work: 0.21714 shift mean:   0.002 shift max:   0.022 65
r_work: 0.21705 shift mean:   0.002 shift max:   0.015 66
r_work: 0.21695 shift mean:   0.002 shift max:   0.018 67
r_work: 0.21686 shift mean:   0.002 shift max:   0.016 68
r_work: 0.21679 shift mean:   0.002 shift max:   0.016 69
r_work: 0.21671 shift mean:   0.002 shift max:   0.018 70
r_work: 0.21665 shift mean:   0.002 shift max:   0.016 71
r_work: 0.21657 shift mean:   0.002 shift max:   0.016 72
r_work: 0.21652 shift mean:   0.002 shift max:   0.015 73
r_work: 0.21646 shift mean:   0.002 shift max:   0.016 74
r_work: 0.21642 shift mean:   0.001 shift max:   0.015 75
r_work: 0.21638 shift mean:   0.001 shift max:   0.014 76
r_work: 0.21634 shift mean:   0.002 shift max:   0.015 77
r_work: 0.21630 shift mean:   0.001 shift max:   0.014 78
r_work: 0.21624 shift mean:   0.002 shift max:   0.016 79
r_work: 0.21620 shift mean:   0.001 shift max:   0.013 80
r_work: 0.21614 shift mean:   0.001 shift max:   0.015 81
r_work: 0.21610 shift mean:   0.001 shift max:   0.014 82
r_work: 0.21605 shift mean:   0.001 shift max:   0.014 83
r_work: 0.21601 shift mean:   0.001 shift max:   0.016 84
r_work: 0.21597 shift mean:   0.001 shift max:   0.013 85
r_work: 0.21591 shift mean:   0.001 shift max:   0.017 86
r_work: 0.21588 shift mean:   0.001 shift max:   0.013 87
r_work: 0.21581 shift mean:   0.001 shift max:   0.015 88
r_work: 0.21577 shift mean:   0.001 shift max:   0.013 89
r_work: 0.21574 shift mean:   0.001 shift max:   0.015 90
r_work: 0.21570 shift mean:   0.001 shift max:   0.014 91
r_work: 0.21566 shift mean:   0.001 shift max:   0.015 92
r_work: 0.21561 shift mean:   0.001 shift max:   0.014 93
r_work: 0.21555 shift mean:   0.001 shift max:   0.014 94
r_work: 0.21550 shift mean:   0.001 shift max:   0.015 95
r_work: 0.21546 shift mean:   0.001 shift max:   0.014 96
r_work: 0.21541 shift mean:   0.001 shift max:   0.015 97
r_work: 0.21535 shift mean:   0.001 shift max:   0.015 98
r_work: 0.21530 shift mean:   0.001 shift max:   0.014 99
r_work: 0.21527 shift mean:   0.001 shift max:   0.016 100
r_work: 0.21524 shift mean:   0.001 shift max:   0.013 101
3: Rw: 0.2152 Rf: 0.2733 Rf-Rw: 0.0581 bond: 0.009 angle: 1.57 clash: 1.0 rota: 0.75 rama: f: 97.39 o: 0.00 Z: -2.00 cb: 0.22 shift start/prev: 0.198 0.037 rws(prev):  0.296 rws:  0.296 n_fev: 101
3: Rw: 0.2152 Rf: 0.2733 Rf-Rw: 0.0581 bond: 0.009 angle: 1.57 clash: 1.0 rota: 0.75 rama: f: 97.39 o: 0.00 Z: -2.00 cb: 0.22 shift start/prev: 0.198 0.037 rws(prev):  0.296 rws:  0.198 n_fev: 101 (NEXT)
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25609 shift mean:   0.003 shift max:   0.200 2
r_work: 0.25595 shift mean:   0.000 shift max:   0.017 3
r_work: 0.25563 shift mean:   0.000 shift max:   0.016 4
r_work: 0.25501 shift mean:   0.001 shift max:   0.022 5
r_work: 0.25408 shift mean:   0.001 shift max:   0.032 6
r_work: 0.25290 shift mean:   0.002 shift max:   0.043 7
r_work: 0.25146 shift mean:   0.002 shift max:   0.049 8
r_work: 0.24968 shift mean:   0.003 shift max:   0.060 9
r_work: 0.24740 shift mean:   0.004 shift max:   0.078 10
r_work: 0.24377 shift mean:   0.006 shift max:   0.130 11
r_work: 0.24164 shift mean:   0.004 shift max:   0.077 12
r_work: 0.23939 shift mean:   0.005 shift max:   0.087 13
r_work: 0.23669 shift mean:   0.006 shift max:   0.108 14
r_work: 0.23486 shift mean:   0.004 shift max:   0.076 15
r_work: 0.23288 shift mean:   0.005 shift max:   0.086 16
r_work: 0.23111 shift mean:   0.005 shift max:   0.079 17
r_work: 0.22957 shift mean:   0.005 shift max:   0.070 18
r_work: 0.22775 shift mean:   0.007 shift max:   0.084 19
r_work: 0.22668 shift mean:   0.004 shift max:   0.050 20
r_work: 0.22550 shift mean:   0.005 shift max:   0.049 21
r_work: 0.22431 shift mean:   0.006 shift max:   0.052 22
r_work: 0.22338 shift mean:   0.005 shift max:   0.048 23
r_work: 0.22237 shift mean:   0.006 shift max:   0.058 24
r_work: 0.22161 shift mean:   0.005 shift max:   0.047 25
r_work: 0.22081 shift mean:   0.006 shift max:   0.054 26
r_work: 0.22016 shift mean:   0.005 shift max:   0.047 27
r_work: 0.21951 shift mean:   0.005 shift max:   0.046 28
r_work: 0.21888 shift mean:   0.005 shift max:   0.046 29
r_work: 0.21831 shift mean:   0.005 shift max:   0.043 30
r_work: 0.21775 shift mean:   0.005 shift max:   0.042 31
r_work: 0.21723 shift mean:   0.005 shift max:   0.040 32
r_work: 0.21674 shift mean:   0.005 shift max:   0.037 33
r_work: 0.21624 shift mean:   0.005 shift max:   0.034 34
r_work: 0.21580 shift mean:   0.004 shift max:   0.031 35
r_work: 0.21537 shift mean:   0.004 shift max:   0.029 36
r_work: 0.21501 shift mean:   0.004 shift max:   0.026 37
r_work: 0.21467 shift mean:   0.004 shift max:   0.024 38
r_work: 0.21435 shift mean:   0.004 shift max:   0.023 39
r_work: 0.21403 shift mean:   0.004 shift max:   0.029 40
r_work: 0.21376 shift mean:   0.004 shift max:   0.025 41
r_work: 0.21351 shift mean:   0.004 shift max:   0.029 42
r_work: 0.21330 shift mean:   0.003 shift max:   0.028 43
r_work: 0.21308 shift mean:   0.004 shift max:   0.028 44
r_work: 0.21288 shift mean:   0.003 shift max:   0.029 45
r_work: 0.21270 shift mean:   0.003 shift max:   0.030 46
r_work: 0.21255 shift mean:   0.004 shift max:   0.030 47
r_work: 0.21237 shift mean:   0.003 shift max:   0.028 48
r_work: 0.21221 shift mean:   0.003 shift max:   0.031 49
r_work: 0.21209 shift mean:   0.003 shift max:   0.026 50
r_work: 0.21190 shift mean:   0.003 shift max:   0.028 51
r_work: 0.21177 shift mean:   0.003 shift max:   0.024 52
r_work: 0.21162 shift mean:   0.003 shift max:   0.028 53
r_work: 0.21148 shift mean:   0.003 shift max:   0.024 54
r_work: 0.21134 shift mean:   0.003 shift max:   0.026 55
r_work: 0.21123 shift mean:   0.003 shift max:   0.024 56
r_work: 0.21108 shift mean:   0.003 shift max:   0.025 57
r_work: 0.21095 shift mean:   0.003 shift max:   0.025 58
r_work: 0.21079 shift mean:   0.002 shift max:   0.024 59
r_work: 0.21063 shift mean:   0.003 shift max:   0.025 60
r_work: 0.21052 shift mean:   0.002 shift max:   0.022 61
r_work: 0.21038 shift mean:   0.002 shift max:   0.024 62
r_work: 0.21024 shift mean:   0.002 shift max:   0.021 63
r_work: 0.21011 shift mean:   0.002 shift max:   0.022 64
r_work: 0.20998 shift mean:   0.002 shift max:   0.021 65
r_work: 0.20988 shift mean:   0.002 shift max:   0.019 66
r_work: 0.20975 shift mean:   0.002 shift max:   0.021 67
r_work: 0.20967 shift mean:   0.002 shift max:   0.017 68
r_work: 0.20956 shift mean:   0.002 shift max:   0.019 69
r_work: 0.20948 shift mean:   0.002 shift max:   0.017 70
r_work: 0.20938 shift mean:   0.002 shift max:   0.017 71
r_work: 0.20930 shift mean:   0.002 shift max:   0.018 72
r_work: 0.20921 shift mean:   0.002 shift max:   0.016 73
r_work: 0.20912 shift mean:   0.002 shift max:   0.021 74
r_work: 0.20907 shift mean:   0.002 shift max:   0.014 75
r_work: 0.20899 shift mean:   0.002 shift max:   0.018 76
r_work: 0.20892 shift mean:   0.002 shift max:   0.017 77
r_work: 0.20885 shift mean:   0.002 shift max:   0.017 78
r_work: 0.20879 shift mean:   0.002 shift max:   0.021 79
r_work: 0.20874 shift mean:   0.002 shift max:   0.016 80
r_work: 0.20867 shift mean:   0.002 shift max:   0.020 81
r_work: 0.20861 shift mean:   0.001 shift max:   0.015 82
r_work: 0.20857 shift mean:   0.002 shift max:   0.018 83
r_work: 0.20849 shift mean:   0.002 shift max:   0.017 84
r_work: 0.20844 shift mean:   0.002 shift max:   0.018 85
r_work: 0.20840 shift mean:   0.002 shift max:   0.017 86
r_work: 0.20837 shift mean:   0.002 shift max:   0.017 87
r_work: 0.20832 shift mean:   0.001 shift max:   0.016 88
r_work: 0.20829 shift mean:   0.001 shift max:   0.016 89
r_work: 0.20825 shift mean:   0.001 shift max:   0.016 90
r_work: 0.20820 shift mean:   0.001 shift max:   0.015 91
r_work: 0.20817 shift mean:   0.001 shift max:   0.014 92
r_work: 0.20813 shift mean:   0.001 shift max:   0.016 93
r_work: 0.20811 shift mean:   0.001 shift max:   0.012 94
r_work: 0.20809 shift mean:   0.001 shift max:   0.014 95
r_work: 0.20806 shift mean:   0.001 shift max:   0.014 96
r_work: 0.20803 shift mean:   0.001 shift max:   0.014 97
r_work: 0.20800 shift mean:   0.001 shift max:   0.014 98
r_work: 0.20797 shift mean:   0.001 shift max:   0.012 99
r_work: 0.20794 shift mean:   0.001 shift max:   0.013 100
r_work: 0.20790 shift mean:   0.001 shift max:   0.012 101
4: Rw: 0.2079 Rf: 0.2765 Rf-Rw: 0.0686 bond: 0.010 angle: 1.67 clash: 1.3 rota: 0.75 rama: f: 96.79 o: 0.00 Z: -2.49 cb: 0.22 shift start/prev: 0.231 0.042 rws(prev):  0.198 rws:  0.198 n_fev: 101
4: Rw: 0.2079 Rf: 0.2765 Rf-Rw: 0.0686 bond: 0.010 angle: 1.67 clash: 1.3 rota: 0.75 rama: f: 96.79 o: 0.00 Z: -2.49 cb: 0.22 shift start/prev: 0.231 0.042 rws(prev):  0.198 rws:  0.132 n_fev: 101 (NEXT)
r_work: 0.25957 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25456 shift mean:   0.005 shift max:   0.200 2
r_work: 0.25415 shift mean:   0.001 shift max:   0.022 3
r_work: 0.25326 shift mean:   0.001 shift max:   0.024 4
r_work: 0.25181 shift mean:   0.002 shift max:   0.038 5
r_work: 0.24977 shift mean:   0.003 shift max:   0.053 6
r_work: 0.24730 shift mean:   0.004 shift max:   0.064 7
r_work: 0.24431 shift mean:   0.005 shift max:   0.077 8
r_work: 0.24045 shift mean:   0.007 shift max:   0.120 9
r_work: 0.23752 shift mean:   0.005 shift max:   0.085 10
r_work: 0.23444 shift mean:   0.006 shift max:   0.098 11
r_work: 0.23177 shift mean:   0.006 shift max:   0.088 12
r_work: 0.22949 shift mean:   0.006 shift max:   0.080 13
r_work: 0.22660 shift mean:   0.008 shift max:   0.110 14
r_work: 0.22482 shift mean:   0.006 shift max:   0.069 15
r_work: 0.22300 shift mean:   0.007 shift max:   0.075 16
r_work: 0.22120 shift mean:   0.007 shift max:   0.074 17
r_work: 0.22004 shift mean:   0.005 shift max:   0.050 18
r_work: 0.21865 shift mean:   0.007 shift max:   0.065 19
r_work: 0.21756 shift mean:   0.006 shift max:   0.053 20
r_work: 0.21655 shift mean:   0.007 shift max:   0.058 21
r_work: 0.21570 shift mean:   0.006 shift max:   0.054 22
r_work: 0.21482 shift mean:   0.006 shift max:   0.053 23
r_work: 0.21409 shift mean:   0.006 shift max:   0.050 24
r_work: 0.21341 shift mean:   0.006 shift max:   0.046 25
r_work: 0.21266 shift mean:   0.007 shift max:   0.049 26
r_work: 0.21203 shift mean:   0.006 shift max:   0.042 27
r_work: 0.21136 shift mean:   0.007 shift max:   0.045 28
r_work: 0.21082 shift mean:   0.005 shift max:   0.035 29
r_work: 0.21018 shift mean:   0.006 shift max:   0.039 30
r_work: 0.20969 shift mean:   0.005 shift max:   0.031 31
r_work: 0.20922 shift mean:   0.005 shift max:   0.029 32
r_work: 0.20877 shift mean:   0.005 shift max:   0.028 33
r_work: 0.20834 shift mean:   0.005 shift max:   0.026 34
r_work: 0.20797 shift mean:   0.005 shift max:   0.025 35
r_work: 0.20762 shift mean:   0.005 shift max:   0.026 36
r_work: 0.20730 shift mean:   0.004 shift max:   0.024 37
r_work: 0.20701 shift mean:   0.004 shift max:   0.026 38
r_work: 0.20673 shift mean:   0.005 shift max:   0.027 39
r_work: 0.20648 shift mean:   0.004 shift max:   0.026 40
r_work: 0.20625 shift mean:   0.005 shift max:   0.029 41
r_work: 0.20605 shift mean:   0.004 shift max:   0.024 42
r_work: 0.20582 shift mean:   0.005 shift max:   0.030 43
r_work: 0.20566 shift mean:   0.003 shift max:   0.023 44
r_work: 0.20546 shift mean:   0.004 shift max:   0.029 45
r_work: 0.20531 shift mean:   0.004 shift max:   0.025 46
r_work: 0.20514 shift mean:   0.004 shift max:   0.029 47
r_work: 0.20497 shift mean:   0.004 shift max:   0.031 48
r_work: 0.20478 shift mean:   0.004 shift max:   0.032 49
r_work: 0.20461 shift mean:   0.004 shift max:   0.035 50
r_work: 0.20446 shift mean:   0.003 shift max:   0.029 51
r_work: 0.20429 shift mean:   0.004 shift max:   0.034 52
r_work: 0.20413 shift mean:   0.003 shift max:   0.029 53
r_work: 0.20401 shift mean:   0.003 shift max:   0.029 54
r_work: 0.20385 shift mean:   0.003 shift max:   0.031 55
r_work: 0.20373 shift mean:   0.003 shift max:   0.024 56
r_work: 0.20355 shift mean:   0.003 shift max:   0.029 57
r_work: 0.20344 shift mean:   0.002 shift max:   0.022 58
r_work: 0.20328 shift mean:   0.003 shift max:   0.024 59
r_work: 0.20314 shift mean:   0.003 shift max:   0.024 60
r_work: 0.20301 shift mean:   0.003 shift max:   0.022 61
r_work: 0.20285 shift mean:   0.003 shift max:   0.024 62
r_work: 0.20277 shift mean:   0.002 shift max:   0.017 63
r_work: 0.20263 shift mean:   0.003 shift max:   0.022 64
r_work: 0.20251 shift mean:   0.002 shift max:   0.019 65
r_work: 0.20240 shift mean:   0.002 shift max:   0.020 66
r_work: 0.20229 shift mean:   0.003 shift max:   0.025 67
r_work: 0.20222 shift mean:   0.002 shift max:   0.017 68
r_work: 0.20211 shift mean:   0.003 shift max:   0.023 69
r_work: 0.20205 shift mean:   0.002 shift max:   0.018 70
r_work: 0.20198 shift mean:   0.002 shift max:   0.020 71
r_work: 0.20190 shift mean:   0.002 shift max:   0.021 72
r_work: 0.20185 shift mean:   0.002 shift max:   0.020 73
r_work: 0.20177 shift mean:   0.002 shift max:   0.024 74
r_work: 0.20172 shift mean:   0.002 shift max:   0.019 75
r_work: 0.20167 shift mean:   0.002 shift max:   0.021 76
r_work: 0.20164 shift mean:   0.002 shift max:   0.019 77
r_work: 0.20160 shift mean:   0.002 shift max:   0.019 78
r_work: 0.20155 shift mean:   0.002 shift max:   0.020 79
r_work: 0.20152 shift mean:   0.002 shift max:   0.018 80
r_work: 0.20149 shift mean:   0.002 shift max:   0.019 81
r_work: 0.20147 shift mean:   0.002 shift max:   0.017 82
r_work: 0.20143 shift mean:   0.002 shift max:   0.019 83
r_work: 0.20140 shift mean:   0.002 shift max:   0.015 84
r_work: 0.20137 shift mean:   0.002 shift max:   0.017 85
r_work: 0.20135 shift mean:   0.002 shift max:   0.014 86
r_work: 0.20133 shift mean:   0.002 shift max:   0.016 87
r_work: 0.20129 shift mean:   0.001 shift max:   0.013 88
r_work: 0.20127 shift mean:   0.002 shift max:   0.014 89
r_work: 0.20124 shift mean:   0.001 shift max:   0.013 90
r_work: 0.20122 shift mean:   0.002 shift max:   0.013 91
r_work: 0.20119 shift mean:   0.002 shift max:   0.012 92
r_work: 0.20116 shift mean:   0.002 shift max:   0.012 93
r_work: 0.20112 shift mean:   0.001 shift max:   0.011 94
r_work: 0.20107 shift mean:   0.001 shift max:   0.013 95
r_work: 0.20104 shift mean:   0.001 shift max:   0.011 96
r_work: 0.20098 shift mean:   0.001 shift max:   0.014 97
r_work: 0.20095 shift mean:   0.001 shift max:   0.011 98
r_work: 0.20090 shift mean:   0.001 shift max:   0.013 99
r_work: 0.20087 shift mean:   0.001 shift max:   0.012 100
r_work: 0.20083 shift mean:   0.001 shift max:   0.013 101
5: Rw: 0.2008 Rf: 0.2805 Rf-Rw: 0.0797 bond: 0.011 angle: 1.83 clash: 2.0 rota: 0.75 rama: f: 95.98 o: 0.00 Z: -2.97 cb: 0.44 shift start/prev: 0.263 0.045 rws(prev):  0.132 rws:  0.132 n_fev: 101
5: Rw: 0.2008 Rf: 0.2805 Rf-Rw: 0.0797 bond: 0.011 angle: 1.83 clash: 2.0 rota: 0.75 rama: f: 95.98 o: 0.00 Z: -2.97 cb: 0.44 shift start/prev: 0.263 0.045 rws(prev):  0.132 rws:  0.198 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2720
Best restraints scale: 0.444
Best Rwork, Rfree (at refinement start): 0.2291 0.2718
At refinement start
 Rw: 0.2291 Rf: 0.2718 Rf-Rw: 0.0427 bond: 0.009 angle: 1.51 clash: 0.8 rota: 0.75 rama: f: 97.19 o: 0.00 Z: -1.57 cb: 0.22 shift start/prev: 0.169 0.120 
Refinement:
r_work: 0.22909 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22836 shift mean:   0.001 shift max:   0.034 2
r_work: 0.22836 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22843 shift mean:   0.000 shift max:   0.005 4
r_work: 0.22846 shift mean:   0.000 shift max:   0.006 5
r_work: 0.22848 shift mean:   0.000 shift max:   0.005 6
r_work: 0.22847 shift mean:   0.000 shift max:   0.004 7
r_work: 0.22844 shift mean:   0.000 shift max:   0.003 8
r_work: 0.22840 shift mean:   0.000 shift max:   0.003 9
r_work: 0.22837 shift mean:   0.000 shift max:   0.002 10
r_work: 0.22832 shift mean:   0.000 shift max:   0.002 11
r_work: 0.22826 shift mean:   0.000 shift max:   0.002 12
r_work: 0.22817 shift mean:   0.000 shift max:   0.003 13
r_work: 0.22804 shift mean:   0.001 shift max:   0.005 14
r_work: 0.22783 shift mean:   0.001 shift max:   0.007 15
r_work: 0.22747 shift mean:   0.001 shift max:   0.012 16
r_work: 0.22713 shift mean:   0.001 shift max:   0.013 17
r_work: 0.22683 shift mean:   0.001 shift max:   0.011 18
r_work: 0.22646 shift mean:   0.002 shift max:   0.014 19
r_work: 0.22622 shift mean:   0.001 shift max:   0.010 20
r_work: 0.22594 shift mean:   0.001 shift max:   0.013 21
r_work: 0.22573 shift mean:   0.001 shift max:   0.010 22
r_work: 0.22549 shift mean:   0.001 shift max:   0.013 23
r_work: 0.22527 shift mean:   0.001 shift max:   0.013 24
r_work: 0.22504 shift mean:   0.002 shift max:   0.015 25
r_work: 0.22482 shift mean:   0.002 shift max:   0.016 26
r_work: 0.22460 shift mean:   0.002 shift max:   0.016 27
r_work: 0.22439 shift mean:   0.002 shift max:   0.017 28
r_work: 0.22419 shift mean:   0.002 shift max:   0.018 29
r_work: 0.22401 shift mean:   0.002 shift max:   0.015 30
r_work: 0.22383 shift mean:   0.002 shift max:   0.018 31
r_work: 0.22369 shift mean:   0.002 shift max:   0.015 32
r_work: 0.22353 shift mean:   0.002 shift max:   0.017 33
r_work: 0.22339 shift mean:   0.002 shift max:   0.017 34
r_work: 0.22325 shift mean:   0.002 shift max:   0.018 35
r_work: 0.22312 shift mean:   0.002 shift max:   0.017 36
r_work: 0.22298 shift mean:   0.002 shift max:   0.018 37
r_work: 0.22286 shift mean:   0.002 shift max:   0.017 38
r_work: 0.22277 shift mean:   0.001 shift max:   0.016 39
r_work: 0.22268 shift mean:   0.001 shift max:   0.016 40
r_work: 0.22260 shift mean:   0.001 shift max:   0.015 41
r_work: 0.22254 shift mean:   0.001 shift max:   0.014 42
r_work: 0.22248 shift mean:   0.001 shift max:   0.014 43
r_work: 0.22243 shift mean:   0.001 shift max:   0.012 44
r_work: 0.22239 shift mean:   0.001 shift max:   0.012 45
r_work: 0.22234 shift mean:   0.001 shift max:   0.011 46
r_work: 0.22230 shift mean:   0.001 shift max:   0.011 47
r_work: 0.22228 shift mean:   0.001 shift max:   0.011 48
r_work: 0.22226 shift mean:   0.001 shift max:   0.011 49
r_work: 0.22224 shift mean:   0.001 shift max:   0.011 50
r_work: 0.22221 shift mean:   0.001 shift max:   0.011 51
r_work: 0.22217 shift mean:   0.001 shift max:   0.012 52
0: Rw: 0.2222 Rf: 0.2714 Rf-Rw: 0.0493 bond: 0.009 angle: 1.55 clash: 1.1 rota: 0.75 rama: f: 97.39 o: 0.00 Z: -1.83 cb: 0.22 shift start/prev: 0.203 0.046 n_fev: 52
r_work: 0.22217 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22212 shift mean:   0.001 shift max:   0.023 2
r_work: 0.22213 shift mean:   0.000 shift max:   0.003 3
r_work: 0.22213 shift mean:   0.000 shift max:   0.003 4
r_work: 0.22213 shift mean:   0.000 shift max:   0.002 5
r_work: 0.22213 shift mean:   0.000 shift max:   0.002 6
r_work: 0.22213 shift mean:   0.000 shift max:   0.002 7
r_work: 0.22213 shift mean:   0.000 shift max:   0.002 8
r_work: 0.22212 shift mean:   0.000 shift max:   0.002 9
r_work: 0.22212 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22212 shift mean:   0.000 shift max:   0.001 11
r_work: 0.22212 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22211 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22211 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22210 shift mean:   0.000 shift max:   0.002 15
r_work: 0.22209 shift mean:   0.000 shift max:   0.003 16
r_work: 0.22207 shift mean:   0.000 shift max:   0.004 17
r_work: 0.22204 shift mean:   0.001 shift max:   0.006 18
r_work: 0.22201 shift mean:   0.001 shift max:   0.005 19
r_work: 0.22198 shift mean:   0.001 shift max:   0.004 20
r_work: 0.22195 shift mean:   0.001 shift max:   0.006 21
r_work: 0.22193 shift mean:   0.000 shift max:   0.004 22
r_work: 0.22192 shift mean:   0.001 shift max:   0.004 23
r_work: 0.22188 shift mean:   0.001 shift max:   0.007 24
r_work: 0.22186 shift mean:   0.000 shift max:   0.004 25
r_work: 0.22182 shift mean:   0.001 shift max:   0.007 26
r_work: 0.22179 shift mean:   0.001 shift max:   0.007 27
r_work: 0.22173 shift mean:   0.001 shift max:   0.010 28
r_work: 0.22171 shift mean:   0.001 shift max:   0.008 29
r_work: 0.22167 shift mean:   0.001 shift max:   0.011 30
r_work: 0.22163 shift mean:   0.001 shift max:   0.010 31
r_work: 0.22160 shift mean:   0.001 shift max:   0.010 32
r_work: 0.22157 shift mean:   0.001 shift max:   0.012 33
r_work: 0.22155 shift mean:   0.001 shift max:   0.010 34
r_work: 0.22153 shift mean:   0.001 shift max:   0.012 35
r_work: 0.22151 shift mean:   0.001 shift max:   0.013 36
r_work: 0.22150 shift mean:   0.001 shift max:   0.011 37
r_work: 0.22150 shift mean:   0.002 shift max:   0.017 38
r_work: 0.22150 shift mean:   0.001 shift max:   0.012 39
r_work: 0.22153 shift mean:   0.002 shift max:   0.016 40
r_work: 0.22156 shift mean:   0.001 shift max:   0.014 41
r_work: 0.22160 shift mean:   0.001 shift max:   0.014 42
r_work: 0.22162 shift mean:   0.001 shift max:   0.014 43
r_work: 0.22165 shift mean:   0.001 shift max:   0.011 44
r_work: 0.22170 shift mean:   0.001 shift max:   0.012 45
r_work: 0.22172 shift mean:   0.001 shift max:   0.009 46
r_work: 0.22174 shift mean:   0.001 shift max:   0.009 47
r_work: 0.22177 shift mean:   0.001 shift max:   0.009 48
r_work: 0.22178 shift mean:   0.001 shift max:   0.007 49
r_work: 0.22180 shift mean:   0.001 shift max:   0.009 50
r_work: 0.22181 shift mean:   0.001 shift max:   0.007 51
r_work: 0.22178 shift mean:   0.001 shift max:   0.010 52
1: Rw: 0.2218 Rf: 0.2720 Rf-Rw: 0.0502 bond: 0.009 angle: 1.55 clash: 1.0 rota: 0.75 rama: f: 97.19 o: 0.00 Z: -1.92 cb: 0.22 shift start/prev: 0.214 0.030 n_fev: 52
r_work: 0.22178 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22175 shift mean:   0.001 shift max:   0.027 2
r_work: 0.22176 shift mean:   0.000 shift max:   0.013 3
r_work: 0.22176 shift mean:   0.000 shift max:   0.002 4
r_work: 0.22177 shift mean:   0.000 shift max:   0.002 5
r_work: 0.22177 shift mean:   0.000 shift max:   0.002 6
r_work: 0.22177 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22176 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22176 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22176 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22175 shift mean:   0.000 shift max:   0.001 11
r_work: 0.22175 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22174 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22173 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22172 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22170 shift mean:   0.000 shift max:   0.001 16
r_work: 0.22168 shift mean:   0.000 shift max:   0.002 17
r_work: 0.22163 shift mean:   0.000 shift max:   0.003 18
r_work: 0.22157 shift mean:   0.001 shift max:   0.005 19
r_work: 0.22147 shift mean:   0.001 shift max:   0.007 20
r_work: 0.22143 shift mean:   0.000 shift max:   0.004 21
r_work: 0.22139 shift mean:   0.000 shift max:   0.004 22
r_work: 0.22134 shift mean:   0.000 shift max:   0.005 23
r_work: 0.22129 shift mean:   0.000 shift max:   0.004 24
r_work: 0.22123 shift mean:   0.000 shift max:   0.006 25
r_work: 0.22119 shift mean:   0.000 shift max:   0.006 26
r_work: 0.22114 shift mean:   0.001 shift max:   0.007 27
r_work: 0.22108 shift mean:   0.001 shift max:   0.008 28
r_work: 0.22102 shift mean:   0.001 shift max:   0.008 29
r_work: 0.22096 shift mean:   0.001 shift max:   0.009 30
r_work: 0.22092 shift mean:   0.001 shift max:   0.009 31
r_work: 0.22088 shift mean:   0.001 shift max:   0.009 32
r_work: 0.22085 shift mean:   0.001 shift max:   0.008 33
r_work: 0.22083 shift mean:   0.001 shift max:   0.009 34
r_work: 0.22082 shift mean:   0.000 shift max:   0.007 35
r_work: 0.22080 shift mean:   0.001 shift max:   0.009 36
r_work: 0.22079 shift mean:   0.000 shift max:   0.006 37
r_work: 0.22078 shift mean:   0.001 shift max:   0.008 38
r_work: 0.22077 shift mean:   0.001 shift max:   0.007 39
r_work: 0.22076 shift mean:   0.001 shift max:   0.008 40
r_work: 0.22075 shift mean:   0.001 shift max:   0.008 41
r_work: 0.22076 shift mean:   0.001 shift max:   0.007 42
r_work: 0.22076 shift mean:   0.001 shift max:   0.007 43
r_work: 0.22076 shift mean:   0.000 shift max:   0.006 44
r_work: 0.22075 shift mean:   0.000 shift max:   0.005 45
r_work: 0.22074 shift mean:   0.000 shift max:   0.006 46
r_work: 0.22073 shift mean:   0.000 shift max:   0.004 47
r_work: 0.22073 shift mean:   0.000 shift max:   0.005 48
r_work: 0.22072 shift mean:   0.000 shift max:   0.005 49
r_work: 0.22072 shift mean:   0.000 shift max:   0.005 50
r_work: 0.22070 shift mean:   0.000 shift max:   0.005 51
r_work: 0.22069 shift mean:   0.000 shift max:   0.006 52
2: Rw: 0.2207 Rf: 0.2725 Rf-Rw: 0.0518 bond: 0.009 angle: 1.55 clash: 1.0 rota: 0.75 rama: f: 97.19 o: 0.00 Z: -1.96 cb: 0.22 shift start/prev: 0.221 0.015 n_fev: 52
r_work: 0.22069 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22074 shift mean:   0.000 shift max:   0.014 2
r_work: 0.22072 shift mean:   0.000 shift max:   0.006 3
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 4
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 10
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 11
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 12
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 13
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 14
r_work: 0.22071 shift mean:   0.000 shift max:   0.000 15
r_work: 0.22071 shift mean:   0.000 shift max:   0.001 16
r_work: 0.22072 shift mean:   0.000 shift max:   0.001 17
r_work: 0.22073 shift mean:   0.000 shift max:   0.002 18
r_work: 0.22073 shift mean:   0.000 shift max:   0.003 19
r_work: 0.22073 shift mean:   0.000 shift max:   0.002 20
r_work: 0.22073 shift mean:   0.000 shift max:   0.002 21
r_work: 0.22074 shift mean:   0.000 shift max:   0.003 22
r_work: 0.22074 shift mean:   0.000 shift max:   0.002 23
r_work: 0.22075 shift mean:   0.000 shift max:   0.003 24
r_work: 0.22075 shift mean:   0.000 shift max:   0.003 25
r_work: 0.22075 shift mean:   0.000 shift max:   0.003 26
r_work: 0.22075 shift mean:   0.000 shift max:   0.004 27
r_work: 0.22074 shift mean:   0.000 shift max:   0.004 28
r_work: 0.22075 shift mean:   0.001 shift max:   0.006 29
r_work: 0.22075 shift mean:   0.000 shift max:   0.004 30
r_work: 0.22075 shift mean:   0.001 shift max:   0.006 31
r_work: 0.22074 shift mean:   0.000 shift max:   0.005 32
r_work: 0.22076 shift mean:   0.001 shift max:   0.006 33
r_work: 0.22075 shift mean:   0.001 shift max:   0.006 34
r_work: 0.22076 shift mean:   0.000 shift max:   0.006 35
r_work: 0.22076 shift mean:   0.001 shift max:   0.007 36
r_work: 0.22076 shift mean:   0.000 shift max:   0.007 37
r_work: 0.22077 shift mean:   0.000 shift max:   0.007 38
r_work: 0.22079 shift mean:   0.001 shift max:   0.009 39
r_work: 0.22080 shift mean:   0.000 shift max:   0.006 40
r_work: 0.22081 shift mean:   0.001 shift max:   0.008 41
r_work: 0.22082 shift mean:   0.000 shift max:   0.007 42
r_work: 0.22083 shift mean:   0.000 shift max:   0.008 43
r_work: 0.22087 shift mean:   0.000 shift max:   0.008 44
r_work: 0.22088 shift mean:   0.000 shift max:   0.007 45
r_work: 0.22090 shift mean:   0.000 shift max:   0.007 46
r_work: 0.22090 shift mean:   0.000 shift max:   0.006 47
r_work: 0.22091 shift mean:   0.000 shift max:   0.006 48
r_work: 0.22092 shift mean:   0.000 shift max:   0.007 49
r_work: 0.22092 shift mean:   0.000 shift max:   0.006 50
r_work: 0.22091 shift mean:   0.000 shift max:   0.010 51
r_work: 0.22091 shift mean:   0.000 shift max:   0.007 52
3: Rw: 0.2209 Rf: 0.2732 Rf-Rw: 0.0523 bond: 0.009 angle: 1.55 clash: 0.9 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.94 cb: 0.22 shift start/prev: 0.225 0.012 n_fev: 52
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22092 shift mean:   0.000 shift max:   0.010 2
r_work: 0.22092 shift mean:   0.000 shift max:   0.004 3
r_work: 0.22091 shift mean:   0.000 shift max:   0.001 4
r_work: 0.22091 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22091 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22091 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 8
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 9
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 10
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 11
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 12
r_work: 0.22091 shift mean:   0.000 shift max:   0.000 13
r_work: 0.22090 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22090 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22089 shift mean:   0.000 shift max:   0.001 16
r_work: 0.22089 shift mean:   0.000 shift max:   0.002 17
r_work: 0.22088 shift mean:   0.000 shift max:   0.003 18
r_work: 0.22086 shift mean:   0.000 shift max:   0.005 19
r_work: 0.22086 shift mean:   0.000 shift max:   0.003 20
r_work: 0.22084 shift mean:   0.000 shift max:   0.003 21
r_work: 0.22084 shift mean:   0.000 shift max:   0.004 22
r_work: 0.22083 shift mean:   0.000 shift max:   0.003 23
r_work: 0.22083 shift mean:   0.000 shift max:   0.004 24
r_work: 0.22082 shift mean:   0.000 shift max:   0.004 25
r_work: 0.22080 shift mean:   0.000 shift max:   0.005 26
r_work: 0.22079 shift mean:   0.000 shift max:   0.006 27
r_work: 0.22077 shift mean:   0.000 shift max:   0.005 28
r_work: 0.22075 shift mean:   0.000 shift max:   0.008 29
r_work: 0.22074 shift mean:   0.000 shift max:   0.006 30
r_work: 0.22073 shift mean:   0.000 shift max:   0.008 31
r_work: 0.22071 shift mean:   0.000 shift max:   0.007 32
r_work: 0.22069 shift mean:   0.000 shift max:   0.009 33
r_work: 0.22069 shift mean:   0.000 shift max:   0.008 34
r_work: 0.22067 shift mean:   0.000 shift max:   0.009 35
r_work: 0.22066 shift mean:   0.000 shift max:   0.010 36
r_work: 0.22065 shift mean:   0.000 shift max:   0.009 37
r_work: 0.22065 shift mean:   0.000 shift max:   0.010 38
r_work: 0.22064 shift mean:   0.000 shift max:   0.010 39
r_work: 0.22063 shift mean:   0.000 shift max:   0.009 40
r_work: 0.22063 shift mean:   0.000 shift max:   0.011 41
r_work: 0.22063 shift mean:   0.000 shift max:   0.007 42
r_work: 0.22062 shift mean:   0.000 shift max:   0.008 43
r_work: 0.22061 shift mean:   0.000 shift max:   0.007 44
r_work: 0.22061 shift mean:   0.000 shift max:   0.006 45
r_work: 0.22061 shift mean:   0.000 shift max:   0.006 46
r_work: 0.22062 shift mean:   0.000 shift max:   0.004 47
r_work: 0.22061 shift mean:   0.000 shift max:   0.004 48
r_work: 0.22061 shift mean:   0.000 shift max:   0.004 49
r_work: 0.22061 shift mean:   0.000 shift max:   0.003 50
r_work: 0.22061 shift mean:   0.000 shift max:   0.004 51
r_work: 0.22061 shift mean:   0.000 shift max:   0.003 52
4: Rw: 0.2206 Rf: 0.2737 Rf-Rw: 0.0531 bond: 0.009 angle: 1.55 clash: 0.9 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.96 cb: 0.22 shift start/prev: 0.228 0.008 n_fev: 52
At refinement end:
 Rw: 0.2206 Rf: 0.2737 Rf-Rw: 0.0531 bond: 0.009 angle: 1.55 clash: 0.9 rota: 0.75 rama: f: 96.99 o: 0.00 Z: -1.96 cb: 0.22 shift start/prev: 0.228 0.008 
Best Rwork, Rfree (after refinement): 0.2206 0.2737
See 1fp9_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 1596.09 seconds
wall clock time: 20 minutes 53.84 seconds (1253.84 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)