Starting qr.refine
on Mon May 20 23:35:07 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2a8z/2a8z.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2a8z.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/2a8z/2a8z.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2a8z/2a8z.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2a8z.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2a8z.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)=0.3659 0.3652 0.3806 n_refl.: 8335
       re-set all scales: r(all,work,free)=0.3659 0.3652 0.3806 n_refl.: 8335
         remove outliers: r(all,work,free)=0.3659 0.3652 0.3806 n_refl.: 8334
bulk-solvent and scaling: r(all,work,free)=0.2575 0.2571 0.2657 n_refl.: 8334
         remove outliers: r(all,work,free)=0.2575 0.2571 0.2657 n_refl.: 8334
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 11.998-10.364   91.74    96     4 0.2332   888.605   856.758 1.243 1.002 0.320
 10.272-9.295    90.91    94     6 0.2270   765.907   743.739 1.276 0.995 0.360
  9.288-8.400    90.37   120     2 0.1805   787.878   778.898 1.285 0.999 0.360
  8.393-7.595    91.10   165     9 0.2162   704.820   691.264 1.342 1.003 0.385
  7.592-6.868    91.57   220     8 0.2515   567.537   553.741 1.256 0.997 0.390
  6.866-6.210    91.74   299    12 0.2716   483.375   458.715 1.230 0.999 0.400
  6.206-5.619    92.63   386    16 0.2632   471.619   445.797 1.205 0.999 0.400
  5.613-5.076    92.87   551    22 0.2603   491.174   474.356 1.164 0.997 0.378
  5.075-4.591    93.18   709    29 0.2270   543.176   530.328 1.152 1.000 0.370
  4.589-4.150    93.71   986    42 0.2257   577.518   561.933 1.196 0.997 0.368
  4.148-3.753    93.94  1277    72 0.2481   492.692   476.878 1.199 1.002 0.301
  3.750-3.393    94.50  1743    97 0.2902   401.719   374.852 1.239 1.003 0.170
  3.392-3.201    94.81  1294    75 0.3188   311.935   288.528 1.191 1.002 0.140

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.2212   b_overall=2.2755  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2571 r_free=0.2657
-------------------------------------------------------------------------------
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  133": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  148": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  266": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  329": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  365": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  378": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  400": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
  Time to flip residues: 0.00s

  Monomer Library directory:
    "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib"
  Total number of atoms: 6280
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 6280
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 404, 6280
          Classifications: {'peptide': 404}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 388}
  Time building chain proxies: 0.77, per 1000 atoms: 0.12
  Number of scatterers: 6280
  At special positions: 0
  Unit cell: (77.779, 77.779, 149.634, 90, 90, 120)
  Space group: P 31 2 1 (No. 152)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      12     16.00
     O     612      8.00
     N     555      7.00
     C    2066      6.00
     H    3035      1.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=1, symmetry=0
    Simple disulfide: pdb=" SG  CYS A 324 " - pdb=" SG  CYS A 339 " distance=2.02
  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: 1.27
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  746

  Time building geometry restraints manager: 1.45 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: 3035
        1.13 -     1.30: 539
        1.30 -     1.48: 1464
        1.48 -     1.65: 1315
        1.65 -     1.82: 22
  Bond restraints: 6375
  Sorted by residual:
  bond pdb=" ND1 HIS A 248 "
       pdb=" CE1 HIS A 248 "
    ideal  model  delta    sigma   weight residual
    1.321  1.349 -0.028 1.00e-02 1.00e+04 7.78e+00
  bond pdb=" CE1 HIS A 392 "
       pdb=" NE2 HIS A 392 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.07e+00
  bond pdb=" ND1 HIS A 294 "
       pdb=" CE1 HIS A 294 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.87e+00
  bond pdb=" CE1 HIS A 204 "
       pdb=" NE2 HIS A 204 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.67e+00
  bond pdb=" ND1 HIS A 239 "
       pdb=" CE1 HIS A 239 "
    ideal  model  delta    sigma   weight residual
    1.321  1.344 -0.023 1.00e-02 1.00e+04 5.38e+00
  ... (remaining 6370 not shown)

  Histogram of bond angle deviations from ideal:
       97.71 -   105.01: 178
      105.01 -   112.32: 6319
      112.32 -   119.62: 2329
      119.62 -   126.92: 2494
      126.92 -   134.22: 69
  Bond angle restraints: 11389
  Sorted by residual:
  angle pdb=" CA  ASN A 273 "
        pdb=" CB  ASN A 273 "
        pdb=" CG  ASN A 273 "
      ideal   model   delta    sigma   weight residual
     112.60  118.41   -5.81 1.00e+00 1.00e+00 3.37e+01
  angle pdb=" CA  PHE A 365 "
        pdb=" CB  PHE A 365 "
        pdb=" CG  PHE A 365 "
      ideal   model   delta    sigma   weight residual
     113.80  109.48    4.32 1.00e+00 1.00e+00 1.86e+01
  angle pdb=" CD2 HIS A 248 "
        pdb=" NE2 HIS A 248 "
        pdb=" CE1 HIS A 248 "
      ideal   model   delta    sigma   weight residual
     109.00  104.96    4.04 1.00e+00 1.00e+00 1.63e+01
  angle pdb=" CD2 HIS A  62 "
        pdb=" NE2 HIS A  62 "
        pdb=" CE1 HIS A  62 "
      ideal   model   delta    sigma   weight residual
     109.00  105.00    4.00 1.00e+00 1.00e+00 1.60e+01
  angle pdb=" CB  GLU A  95 "
        pdb=" CG  GLU A  95 "
        pdb=" CD  GLU A  95 "
      ideal   model   delta    sigma   weight residual
     112.60  119.31   -6.71 1.70e+00 3.46e-01 1.56e+01
  ... (remaining 11384 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.46: 2830
       17.46 -    34.92: 170
       34.92 -    52.38: 50
       52.38 -    69.85: 18
       69.85 -    87.31: 2
  Dihedral angle restraints: 3070
    sinusoidal: 1572
      harmonic: 1498
  Sorted by residual:
  dihedral pdb=" CA  CYS A 324 "
           pdb=" C   CYS A 324 "
           pdb=" N   TYR A 325 "
           pdb=" CA  TYR A 325 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.67   23.33     0      5.00e+00 4.00e-02 2.18e+01
  dihedral pdb=" CA  TRP A 277 "
           pdb=" C   TRP A 277 "
           pdb=" N   TYR A 278 "
           pdb=" CA  TYR A 278 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.91   23.09     0      5.00e+00 4.00e-02 2.13e+01
  dihedral pdb=" CA  TRP A 249 "
           pdb=" C   TRP A 249 "
           pdb=" N   ASN A 250 "
           pdb=" CA  ASN A 250 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.80   22.20     0      5.00e+00 4.00e-02 1.97e+01
  ... (remaining 3067 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.065: 192
       0.065 -    0.130: 143
       0.130 -    0.195: 76
       0.195 -    0.260: 28
       0.260 -    0.324: 9
  Chirality restraints: 448
  Sorted by residual:
  chirality pdb=" CA  PRO A 143 "
            pdb=" N   PRO A 143 "
            pdb=" C   PRO A 143 "
            pdb=" CB  PRO A 143 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.72    2.39    0.32 2.00e-01 2.50e+01 2.63e+00
  chirality pdb=" CA  TRP A 249 "
            pdb=" N   TRP A 249 "
            pdb=" C   TRP A 249 "
            pdb=" CB  TRP A 249 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.21    0.30 2.00e-01 2.50e+01 2.24e+00
  chirality pdb=" CB  THR A 318 "
            pdb=" CA  THR A 318 "
            pdb=" OG1 THR A 318 "
            pdb=" CG2 THR A 318 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.26    0.29 2.00e-01 2.50e+01 2.10e+00
  ... (remaining 445 not shown)

  Planarity restraints: 990
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 379 "   -0.072 9.50e-02 1.11e+02   1.59e-01 5.54e+02
        pdb=" NE  ARG A 379 "   -0.037 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 379 "   -0.020 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 379 "   -0.153 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 379 "    0.126 2.00e-02 2.50e+03
        pdb="HH11 ARG A 379 "   -0.020 2.00e-02 2.50e+03
        pdb="HH12 ARG A 379 "    0.262 2.00e-02 2.50e+03
        pdb="HH21 ARG A 379 "    0.146 2.00e-02 2.50e+03
        pdb="HH22 ARG A 379 "   -0.300 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 284 "   -0.219 9.50e-02 1.11e+02   1.56e-01 4.34e+02
        pdb=" NE  ARG A 284 "    0.044 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 284 "    0.082 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 284 "    0.067 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 284 "    0.208 2.00e-02 2.50e+03
        pdb="HH11 ARG A 284 "   -0.071 2.00e-02 2.50e+03
        pdb="HH12 ARG A 284 "   -0.125 2.00e-02 2.50e+03
        pdb="HH21 ARG A 284 "   -0.292 2.00e-02 2.50e+03
        pdb="HH22 ARG A 284 "    0.097 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  18 "    0.016 9.50e-02 1.11e+02   1.20e-01 3.25e+02
        pdb=" NE  ARG A  18 "   -0.002 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  18 "   -0.016 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  18 "    0.055 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  18 "   -0.123 2.00e-02 2.50e+03
        pdb="HH11 ARG A  18 "    0.109 2.00e-02 2.50e+03
        pdb="HH12 ARG A  18 "   -0.207 2.00e-02 2.50e+03
        pdb="HH21 ARG A  18 "   -0.049 2.00e-02 2.50e+03
        pdb="HH22 ARG A  18 "    0.233 2.00e-02 2.50e+03
  ... (remaining 987 not shown)

  Histogram of nonbonded interaction distances:
        1.00 -     1.72: 28
        1.72 -     2.44: 2473
        2.44 -     3.16: 21840
        3.16 -     3.88: 29587
        3.88 -     4.60: 45822
  Nonbonded interactions: 99750
  Sorted by model distance:
  nonbonded pdb=" HG1 THR A 356 "
            pdb=" OD2 ASP A  70 "
     model   vdw sym.op.
     1.001 1.800 y,x+1,-z
  nonbonded pdb=" OD2 ASP A  70 "
            pdb=" HG1 THR A 356 "
     model   vdw sym.op.
     1.001 1.800 y-1,x,-z
  nonbonded pdb="HD12 ILE A  29 "
            pdb="HD21 ASN A 170 "
     model   vdw sym.op.
     1.284 2.170 -x+1,-x+y+1,-z+1/3
  nonbonded pdb=" HB2 ASN A 129 "
            pdb=" HH  TYR A 315 "
     model   vdw sym.op.
     1.408 2.170 y-1,x,-z
  nonbonded pdb=" OD1 ASP A  70 "
            pdb=" ND2 ASN A 307 "
     model   vdw sym.op.
     1.464 2.350 y-1,x,-z
  ... (remaining 99745 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      12     15.96       2
   O     612      7.97       2
   N     555      6.97       2
   C    2066      5.97       2
   H    3035      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: 0.2571 Rf: 0.2657 Rf-Rw: 0.0085 bond: 0.009 angle: 1.43 clash: 0.0 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.73 cb: 0.00 shift start/prev: 0.038 0.038 
Optimal weight search:
Data weight (initial): 76.94077949878246
r_work: 0.25714 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25674 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25667 shift mean:   0.000 shift max:   0.028 3
r_work: 0.25650 shift mean:   0.000 shift max:   0.044 4
r_work: 0.25628 shift mean:   0.000 shift max:   0.048 5
r_work: 0.25600 shift mean:   0.000 shift max:   0.052 6
r_work: 0.25566 shift mean:   0.001 shift max:   0.054 7
r_work: 0.25524 shift mean:   0.001 shift max:   0.064 8
r_work: 0.25486 shift mean:   0.001 shift max:   0.049 9
r_work: 0.25448 shift mean:   0.001 shift max:   0.046 10
r_work: 0.25389 shift mean:   0.001 shift max:   0.078 11
r_work: 0.25342 shift mean:   0.001 shift max:   0.054 12
r_work: 0.25289 shift mean:   0.001 shift max:   0.055 13
r_work: 0.25198 shift mean:   0.002 shift max:   0.085 14
r_work: 0.25147 shift mean:   0.001 shift max:   0.050 15
r_work: 0.25082 shift mean:   0.001 shift max:   0.062 16
r_work: 0.25006 shift mean:   0.002 shift max:   0.074 17
r_work: 0.24950 shift mean:   0.001 shift max:   0.052 18
r_work: 0.24884 shift mean:   0.002 shift max:   0.059 19
r_work: 0.24833 shift mean:   0.001 shift max:   0.047 20
r_work: 0.24784 shift mean:   0.001 shift max:   0.044 21
r_work: 0.24715 shift mean:   0.002 shift max:   0.059 22
r_work: 0.24669 shift mean:   0.001 shift max:   0.039 23
r_work: 0.24602 shift mean:   0.002 shift max:   0.055 24
r_work: 0.24551 shift mean:   0.002 shift max:   0.044 25
r_work: 0.24495 shift mean:   0.002 shift max:   0.047 26
r_work: 0.24424 shift mean:   0.002 shift max:   0.059 27
r_work: 0.24367 shift mean:   0.002 shift max:   0.047 28
r_work: 0.24302 shift mean:   0.002 shift max:   0.051 29
r_work: 0.24254 shift mean:   0.002 shift max:   0.039 30
r_work: 0.24199 shift mean:   0.002 shift max:   0.043 31
r_work: 0.24148 shift mean:   0.002 shift max:   0.039 32
r_work: 0.24100 shift mean:   0.002 shift max:   0.035 33
r_work: 0.24050 shift mean:   0.002 shift max:   0.035 34
r_work: 0.24006 shift mean:   0.002 shift max:   0.032 35
r_work: 0.23954 shift mean:   0.002 shift max:   0.041 36
r_work: 0.23913 shift mean:   0.002 shift max:   0.038 37
r_work: 0.23871 shift mean:   0.002 shift max:   0.043 38
r_work: 0.23831 shift mean:   0.002 shift max:   0.043 39
r_work: 0.23794 shift mean:   0.002 shift max:   0.041 40
r_work: 0.23764 shift mean:   0.002 shift max:   0.039 41
r_work: 0.23735 shift mean:   0.002 shift max:   0.035 42
r_work: 0.23708 shift mean:   0.002 shift max:   0.032 43
r_work: 0.23682 shift mean:   0.002 shift max:   0.029 44
r_work: 0.23658 shift mean:   0.002 shift max:   0.027 45
r_work: 0.23634 shift mean:   0.002 shift max:   0.023 46
r_work: 0.23612 shift mean:   0.002 shift max:   0.022 47
r_work: 0.23590 shift mean:   0.002 shift max:   0.018 48
r_work: 0.23566 shift mean:   0.002 shift max:   0.020 49
r_work: 0.23545 shift mean:   0.002 shift max:   0.017 50
r_work: 0.23525 shift mean:   0.002 shift max:   0.022 51
r_work: 0.23505 shift mean:   0.002 shift max:   0.019 52
r_work: 0.23481 shift mean:   0.002 shift max:   0.022 53
r_work: 0.23462 shift mean:   0.002 shift max:   0.022 54
r_work: 0.23439 shift mean:   0.002 shift max:   0.025 55
r_work: 0.23419 shift mean:   0.002 shift max:   0.022 56
r_work: 0.23398 shift mean:   0.002 shift max:   0.025 57
r_work: 0.23378 shift mean:   0.002 shift max:   0.024 58
r_work: 0.23359 shift mean:   0.002 shift max:   0.027 59
r_work: 0.23341 shift mean:   0.002 shift max:   0.027 60
r_work: 0.23324 shift mean:   0.002 shift max:   0.027 61
r_work: 0.23306 shift mean:   0.002 shift max:   0.029 62
r_work: 0.23292 shift mean:   0.001 shift max:   0.026 63
r_work: 0.23277 shift mean:   0.002 shift max:   0.027 64
r_work: 0.23262 shift mean:   0.001 shift max:   0.027 65
r_work: 0.23250 shift mean:   0.001 shift max:   0.023 66
r_work: 0.23239 shift mean:   0.001 shift max:   0.023 67
r_work: 0.23225 shift mean:   0.001 shift max:   0.022 68
r_work: 0.23212 shift mean:   0.001 shift max:   0.025 69
r_work: 0.23200 shift mean:   0.001 shift max:   0.021 70
r_work: 0.23186 shift mean:   0.001 shift max:   0.022 71
r_work: 0.23173 shift mean:   0.001 shift max:   0.023 72
r_work: 0.23164 shift mean:   0.001 shift max:   0.022 73
r_work: 0.23152 shift mean:   0.001 shift max:   0.022 74
r_work: 0.23141 shift mean:   0.001 shift max:   0.020 75
r_work: 0.23129 shift mean:   0.001 shift max:   0.023 76
r_work: 0.23120 shift mean:   0.001 shift max:   0.019 77
r_work: 0.23109 shift mean:   0.001 shift max:   0.021 78
r_work: 0.23102 shift mean:   0.001 shift max:   0.021 79
r_work: 0.23091 shift mean:   0.001 shift max:   0.021 80
r_work: 0.23081 shift mean:   0.001 shift max:   0.025 81
r_work: 0.23072 shift mean:   0.001 shift max:   0.022 82
r_work: 0.23062 shift mean:   0.001 shift max:   0.025 83
r_work: 0.23051 shift mean:   0.001 shift max:   0.025 84
r_work: 0.23041 shift mean:   0.001 shift max:   0.026 85
r_work: 0.23031 shift mean:   0.001 shift max:   0.026 86
r_work: 0.23022 shift mean:   0.001 shift max:   0.025 87
r_work: 0.23012 shift mean:   0.001 shift max:   0.029 88
r_work: 0.23004 shift mean:   0.001 shift max:   0.022 89
r_work: 0.22995 shift mean:   0.001 shift max:   0.030 90
r_work: 0.22988 shift mean:   0.001 shift max:   0.020 91
r_work: 0.22981 shift mean:   0.001 shift max:   0.024 92
r_work: 0.22973 shift mean:   0.001 shift max:   0.026 93
r_work: 0.22968 shift mean:   0.001 shift max:   0.024 94
r_work: 0.22962 shift mean:   0.001 shift max:   0.027 95
r_work: 0.22955 shift mean:   0.001 shift max:   0.022 96
r_work: 0.22949 shift mean:   0.001 shift max:   0.024 97
r_work: 0.22944 shift mean:   0.001 shift max:   0.020 98
r_work: 0.22940 shift mean:   0.001 shift max:   0.019 99
r_work: 0.22937 shift mean:   0.001 shift max:   0.020 100
r_work: 0.22933 shift mean:   0.001 shift max:   0.016 101
0: Rw: 0.2293 Rf: 0.2544 Rf-Rw: 0.0251 bond: 0.009 angle: 1.47 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.76 cb: 0.00 shift start/prev: 0.145 0.108 rws(prev):  1.000 rws:  1.000 n_fev: 101
0: Rw: 0.2293 Rf: 0.2544 Rf-Rw: 0.0251 bond: 0.009 angle: 1.47 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.76 cb: 0.00 shift start/prev: 0.145 0.108 rws(prev):  1.000 rws:  0.667 n_fev: 101 (NEXT)
r_work: 0.25714 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25657 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25645 shift mean:   0.000 shift max:   0.029 3
r_work: 0.25622 shift mean:   0.000 shift max:   0.045 4
r_work: 0.25589 shift mean:   0.000 shift max:   0.048 5
r_work: 0.25546 shift mean:   0.001 shift max:   0.053 6
r_work: 0.25494 shift mean:   0.001 shift max:   0.057 7
r_work: 0.25431 shift mean:   0.001 shift max:   0.067 8
r_work: 0.25376 shift mean:   0.001 shift max:   0.051 9
r_work: 0.25317 shift mean:   0.001 shift max:   0.051 10
r_work: 0.25222 shift mean:   0.002 shift max:   0.086 11
r_work: 0.25149 shift mean:   0.001 shift max:   0.058 12
r_work: 0.25067 shift mean:   0.002 shift max:   0.063 13
r_work: 0.24924 shift mean:   0.003 shift max:   0.100 14
r_work: 0.24842 shift mean:   0.002 shift max:   0.062 15
r_work: 0.24738 shift mean:   0.002 shift max:   0.077 16
r_work: 0.24624 shift mean:   0.003 shift max:   0.084 17
r_work: 0.24545 shift mean:   0.002 shift max:   0.057 18
r_work: 0.24453 shift mean:   0.002 shift max:   0.068 19
r_work: 0.24380 shift mean:   0.002 shift max:   0.052 20
r_work: 0.24300 shift mean:   0.002 shift max:   0.055 21
r_work: 0.24200 shift mean:   0.003 shift max:   0.072 22
r_work: 0.24127 shift mean:   0.002 shift max:   0.052 23
r_work: 0.24030 shift mean:   0.003 shift max:   0.074 24
r_work: 0.23966 shift mean:   0.002 shift max:   0.049 25
r_work: 0.23894 shift mean:   0.002 shift max:   0.054 26
r_work: 0.23801 shift mean:   0.003 shift max:   0.071 27
r_work: 0.23730 shift mean:   0.003 shift max:   0.055 28
r_work: 0.23652 shift mean:   0.003 shift max:   0.060 29
r_work: 0.23595 shift mean:   0.002 shift max:   0.044 30
r_work: 0.23536 shift mean:   0.003 shift max:   0.044 31
r_work: 0.23470 shift mean:   0.003 shift max:   0.047 32
r_work: 0.23420 shift mean:   0.002 shift max:   0.036 33
r_work: 0.23364 shift mean:   0.003 shift max:   0.038 34
r_work: 0.23316 shift mean:   0.003 shift max:   0.036 35
r_work: 0.23265 shift mean:   0.003 shift max:   0.045 36
r_work: 0.23221 shift mean:   0.003 shift max:   0.044 37
r_work: 0.23178 shift mean:   0.003 shift max:   0.048 38
r_work: 0.23137 shift mean:   0.003 shift max:   0.048 39
r_work: 0.23101 shift mean:   0.002 shift max:   0.042 40
r_work: 0.23065 shift mean:   0.003 shift max:   0.048 41
r_work: 0.23034 shift mean:   0.002 shift max:   0.037 42
r_work: 0.23005 shift mean:   0.002 shift max:   0.036 43
r_work: 0.22979 shift mean:   0.002 shift max:   0.030 44
r_work: 0.22953 shift mean:   0.002 shift max:   0.029 45
r_work: 0.22930 shift mean:   0.002 shift max:   0.025 46
r_work: 0.22904 shift mean:   0.002 shift max:   0.023 47
r_work: 0.22882 shift mean:   0.002 shift max:   0.019 48
r_work: 0.22857 shift mean:   0.002 shift max:   0.020 49
r_work: 0.22835 shift mean:   0.002 shift max:   0.018 50
r_work: 0.22812 shift mean:   0.002 shift max:   0.023 51
r_work: 0.22792 shift mean:   0.002 shift max:   0.020 52
r_work: 0.22769 shift mean:   0.002 shift max:   0.024 53
r_work: 0.22748 shift mean:   0.002 shift max:   0.021 54
r_work: 0.22727 shift mean:   0.002 shift max:   0.024 55
r_work: 0.22706 shift mean:   0.002 shift max:   0.026 56
r_work: 0.22685 shift mean:   0.002 shift max:   0.025 57
r_work: 0.22663 shift mean:   0.002 shift max:   0.027 58
r_work: 0.22645 shift mean:   0.002 shift max:   0.023 59
r_work: 0.22626 shift mean:   0.002 shift max:   0.027 60
r_work: 0.22609 shift mean:   0.002 shift max:   0.023 61
r_work: 0.22594 shift mean:   0.002 shift max:   0.024 62
r_work: 0.22578 shift mean:   0.002 shift max:   0.023 63
r_work: 0.22566 shift mean:   0.002 shift max:   0.022 64
r_work: 0.22551 shift mean:   0.002 shift max:   0.023 65
r_work: 0.22539 shift mean:   0.001 shift max:   0.020 66
r_work: 0.22524 shift mean:   0.001 shift max:   0.022 67
r_work: 0.22514 shift mean:   0.001 shift max:   0.019 68
r_work: 0.22500 shift mean:   0.001 shift max:   0.020 69
r_work: 0.22486 shift mean:   0.001 shift max:   0.020 70
r_work: 0.22473 shift mean:   0.001 shift max:   0.020 71
r_work: 0.22458 shift mean:   0.002 shift max:   0.021 72
r_work: 0.22446 shift mean:   0.001 shift max:   0.020 73
r_work: 0.22432 shift mean:   0.002 shift max:   0.024 74
r_work: 0.22419 shift mean:   0.001 shift max:   0.020 75
r_work: 0.22406 shift mean:   0.001 shift max:   0.024 76
r_work: 0.22395 shift mean:   0.001 shift max:   0.020 77
r_work: 0.22384 shift mean:   0.001 shift max:   0.024 78
r_work: 0.22373 shift mean:   0.001 shift max:   0.020 79
r_work: 0.22360 shift mean:   0.001 shift max:   0.024 80
r_work: 0.22348 shift mean:   0.001 shift max:   0.023 81
r_work: 0.22335 shift mean:   0.001 shift max:   0.025 82
r_work: 0.22322 shift mean:   0.001 shift max:   0.027 83
r_work: 0.22311 shift mean:   0.001 shift max:   0.025 84
r_work: 0.22297 shift mean:   0.002 shift max:   0.030 85
r_work: 0.22287 shift mean:   0.001 shift max:   0.024 86
r_work: 0.22275 shift mean:   0.001 shift max:   0.027 87
r_work: 0.22267 shift mean:   0.001 shift max:   0.026 88
r_work: 0.22259 shift mean:   0.001 shift max:   0.022 89
r_work: 0.22250 shift mean:   0.001 shift max:   0.027 90
r_work: 0.22243 shift mean:   0.001 shift max:   0.019 91
r_work: 0.22239 shift mean:   0.001 shift max:   0.021 92
r_work: 0.22232 shift mean:   0.001 shift max:   0.023 93
r_work: 0.22227 shift mean:   0.001 shift max:   0.022 94
r_work: 0.22222 shift mean:   0.001 shift max:   0.022 95
r_work: 0.22220 shift mean:   0.001 shift max:   0.019 96
r_work: 0.22214 shift mean:   0.001 shift max:   0.020 97
r_work: 0.22213 shift mean:   0.001 shift max:   0.016 98
r_work: 0.22209 shift mean:   0.001 shift max:   0.015 99
r_work: 0.22207 shift mean:   0.001 shift max:   0.016 100
r_work: 0.22205 shift mean:   0.001 shift max:   0.012 101
1: Rw: 0.2221 Rf: 0.2529 Rf-Rw: 0.0309 bond: 0.009 angle: 1.48 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.87 cb: 0.00 shift start/prev: 0.168 0.030 rws(prev):  0.667 rws:  0.667 n_fev: 101
1: Rw: 0.2221 Rf: 0.2529 Rf-Rw: 0.0309 bond: 0.009 angle: 1.48 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.87 cb: 0.00 shift start/prev: 0.168 0.030 rws(prev):  0.667 rws:  0.444 n_fev: 101 (NEXT)
r_work: 0.25714 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25630 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25612 shift mean:   0.000 shift max:   0.029 3
r_work: 0.25578 shift mean:   0.000 shift max:   0.047 4
r_work: 0.25527 shift mean:   0.001 shift max:   0.050 5
r_work: 0.25462 shift mean:   0.001 shift max:   0.057 6
r_work: 0.25384 shift mean:   0.001 shift max:   0.063 7
r_work: 0.25286 shift mean:   0.001 shift max:   0.072 8
r_work: 0.25199 shift mean:   0.001 shift max:   0.056 9
r_work: 0.25102 shift mean:   0.002 shift max:   0.061 10
r_work: 0.24951 shift mean:   0.003 shift max:   0.097 11
r_work: 0.24836 shift mean:   0.002 shift max:   0.067 12
r_work: 0.24698 shift mean:   0.003 shift max:   0.080 13
r_work: 0.24486 shift mean:   0.004 shift max:   0.121 14
r_work: 0.24341 shift mean:   0.003 shift max:   0.085 15
r_work: 0.24188 shift mean:   0.003 shift max:   0.093 16
r_work: 0.24047 shift mean:   0.003 shift max:   0.083 17
r_work: 0.23934 shift mean:   0.003 shift max:   0.068 18
r_work: 0.23803 shift mean:   0.003 shift max:   0.080 19
r_work: 0.23698 shift mean:   0.003 shift max:   0.067 20
r_work: 0.23576 shift mean:   0.004 shift max:   0.080 21
r_work: 0.23479 shift mean:   0.003 shift max:   0.067 22
r_work: 0.23378 shift mean:   0.003 shift max:   0.070 23
r_work: 0.23276 shift mean:   0.004 shift max:   0.074 24
r_work: 0.23181 shift mean:   0.004 shift max:   0.072 25
r_work: 0.23091 shift mean:   0.004 shift max:   0.070 26
r_work: 0.23006 shift mean:   0.004 shift max:   0.068 27
r_work: 0.22936 shift mean:   0.003 shift max:   0.056 28
r_work: 0.22870 shift mean:   0.003 shift max:   0.054 29
r_work: 0.22804 shift mean:   0.003 shift max:   0.054 30
r_work: 0.22743 shift mean:   0.003 shift max:   0.046 31
r_work: 0.22680 shift mean:   0.004 shift max:   0.048 32
r_work: 0.22627 shift mean:   0.003 shift max:   0.039 33
r_work: 0.22573 shift mean:   0.004 shift max:   0.040 34
r_work: 0.22519 shift mean:   0.004 shift max:   0.045 35
r_work: 0.22471 shift mean:   0.003 shift max:   0.043 36
r_work: 0.22424 shift mean:   0.003 shift max:   0.051 37
r_work: 0.22385 shift mean:   0.003 shift max:   0.045 38
r_work: 0.22343 shift mean:   0.003 shift max:   0.050 39
r_work: 0.22313 shift mean:   0.003 shift max:   0.041 40
r_work: 0.22281 shift mean:   0.003 shift max:   0.039 41
r_work: 0.22251 shift mean:   0.003 shift max:   0.039 42
r_work: 0.22227 shift mean:   0.002 shift max:   0.031 43
r_work: 0.22198 shift mean:   0.003 shift max:   0.034 44
r_work: 0.22175 shift mean:   0.002 shift max:   0.025 45
r_work: 0.22152 shift mean:   0.003 shift max:   0.025 46
r_work: 0.22129 shift mean:   0.002 shift max:   0.023 47
r_work: 0.22109 shift mean:   0.002 shift max:   0.021 48
r_work: 0.22086 shift mean:   0.003 shift max:   0.024 49
r_work: 0.22069 shift mean:   0.002 shift max:   0.017 50
r_work: 0.22050 shift mean:   0.002 shift max:   0.020 51
r_work: 0.22033 shift mean:   0.002 shift max:   0.020 52
r_work: 0.22012 shift mean:   0.002 shift max:   0.024 53
r_work: 0.21994 shift mean:   0.002 shift max:   0.023 54
r_work: 0.21977 shift mean:   0.002 shift max:   0.023 55
r_work: 0.21958 shift mean:   0.002 shift max:   0.027 56
r_work: 0.21943 shift mean:   0.002 shift max:   0.026 57
r_work: 0.21928 shift mean:   0.002 shift max:   0.026 58
r_work: 0.21914 shift mean:   0.002 shift max:   0.029 59
r_work: 0.21903 shift mean:   0.002 shift max:   0.024 60
r_work: 0.21888 shift mean:   0.002 shift max:   0.031 61
r_work: 0.21879 shift mean:   0.001 shift max:   0.022 62
r_work: 0.21865 shift mean:   0.002 shift max:   0.024 63
r_work: 0.21851 shift mean:   0.002 shift max:   0.025 64
r_work: 0.21838 shift mean:   0.002 shift max:   0.023 65
r_work: 0.21826 shift mean:   0.002 shift max:   0.022 66
r_work: 0.21814 shift mean:   0.001 shift max:   0.018 67
r_work: 0.21805 shift mean:   0.001 shift max:   0.018 68
r_work: 0.21795 shift mean:   0.001 shift max:   0.017 69
r_work: 0.21782 shift mean:   0.001 shift max:   0.017 70
r_work: 0.21771 shift mean:   0.002 shift max:   0.019 71
r_work: 0.21760 shift mean:   0.001 shift max:   0.015 72
r_work: 0.21747 shift mean:   0.002 shift max:   0.020 73
r_work: 0.21736 shift mean:   0.001 shift max:   0.017 74
r_work: 0.21724 shift mean:   0.001 shift max:   0.020 75
r_work: 0.21713 shift mean:   0.001 shift max:   0.020 76
r_work: 0.21701 shift mean:   0.001 shift max:   0.020 77
r_work: 0.21687 shift mean:   0.002 shift max:   0.023 78
r_work: 0.21679 shift mean:   0.001 shift max:   0.019 79
r_work: 0.21668 shift mean:   0.001 shift max:   0.023 80
r_work: 0.21659 shift mean:   0.001 shift max:   0.021 81
r_work: 0.21648 shift mean:   0.001 shift max:   0.022 82
r_work: 0.21635 shift mean:   0.002 shift max:   0.025 83
r_work: 0.21625 shift mean:   0.001 shift max:   0.023 84
r_work: 0.21613 shift mean:   0.002 shift max:   0.027 85
r_work: 0.21603 shift mean:   0.001 shift max:   0.026 86
r_work: 0.21592 shift mean:   0.002 shift max:   0.028 87
r_work: 0.21582 shift mean:   0.001 shift max:   0.026 88
r_work: 0.21570 shift mean:   0.002 shift max:   0.031 89
r_work: 0.21564 shift mean:   0.001 shift max:   0.025 90
r_work: 0.21557 shift mean:   0.001 shift max:   0.029 91
r_work: 0.21550 shift mean:   0.001 shift max:   0.030 92
r_work: 0.21542 shift mean:   0.001 shift max:   0.029 93
r_work: 0.21535 shift mean:   0.001 shift max:   0.031 94
r_work: 0.21529 shift mean:   0.001 shift max:   0.026 95
r_work: 0.21524 shift mean:   0.001 shift max:   0.029 96
r_work: 0.21519 shift mean:   0.001 shift max:   0.025 97
r_work: 0.21513 shift mean:   0.001 shift max:   0.024 98
r_work: 0.21509 shift mean:   0.001 shift max:   0.024 99
r_work: 0.21506 shift mean:   0.001 shift max:   0.019 100
r_work: 0.21504 shift mean:   0.001 shift max:   0.020 101
2: Rw: 0.2150 Rf: 0.2518 Rf-Rw: 0.0367 bond: 0.009 angle: 1.52 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.99 cb: 0.00 shift start/prev: 0.191 0.032 rws(prev):  0.444 rws:  0.444 n_fev: 101
2: Rw: 0.2150 Rf: 0.2518 Rf-Rw: 0.0367 bond: 0.009 angle: 1.52 clash: 0.6 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -0.99 cb: 0.00 shift start/prev: 0.191 0.032 rws(prev):  0.444 rws:  0.296 n_fev: 101 (NEXT)
r_work: 0.25714 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25591 shift mean:   0.001 shift max:   0.200 2
r_work: 0.25563 shift mean:   0.000 shift max:   0.030 3
r_work: 0.25507 shift mean:   0.001 shift max:   0.051 4
r_work: 0.25432 shift mean:   0.001 shift max:   0.053 5
r_work: 0.25331 shift mean:   0.001 shift max:   0.063 6
r_work: 0.25202 shift mean:   0.002 shift max:   0.074 7
r_work: 0.25044 shift mean:   0.002 shift max:   0.082 8
r_work: 0.24908 shift mean:   0.002 shift max:   0.064 9
r_work: 0.24738 shift mean:   0.003 shift max:   0.078 10
r_work: 0.24515 shift mean:   0.004 shift max:   0.103 11
r_work: 0.24328 shift mean:   0.003 shift max:   0.083 12
r_work: 0.24093 shift mean:   0.004 shift max:   0.108 13
r_work: 0.23867 shift mean:   0.004 shift max:   0.110 14
r_work: 0.23666 shift mean:   0.004 shift max:   0.098 15
r_work: 0.23490 shift mean:   0.004 shift max:   0.089 16
r_work: 0.23327 shift mean:   0.004 shift max:   0.092 17
r_work: 0.23182 shift mean:   0.004 shift max:   0.079 18
r_work: 0.23056 shift mean:   0.004 shift max:   0.077 19
r_work: 0.22910 shift mean:   0.005 shift max:   0.089 20
r_work: 0.22786 shift mean:   0.005 shift max:   0.080 21
r_work: 0.22680 shift mean:   0.004 shift max:   0.075 22
r_work: 0.22577 shift mean:   0.005 shift max:   0.074 23
r_work: 0.22490 shift mean:   0.004 shift max:   0.066 24
r_work: 0.22401 shift mean:   0.004 shift max:   0.067 25
r_work: 0.22327 shift mean:   0.004 shift max:   0.061 26
r_work: 0.22255 shift mean:   0.004 shift max:   0.060 27
r_work: 0.22179 shift mean:   0.004 shift max:   0.063 28
r_work: 0.22114 shift mean:   0.004 shift max:   0.054 29
r_work: 0.22042 shift mean:   0.005 shift max:   0.057 30
r_work: 0.21986 shift mean:   0.004 shift max:   0.045 31
r_work: 0.21926 shift mean:   0.004 shift max:   0.046 32
r_work: 0.21876 shift mean:   0.004 shift max:   0.035 33
r_work: 0.21821 shift mean:   0.004 shift max:   0.038 34
r_work: 0.21771 shift mean:   0.004 shift max:   0.039 35
r_work: 0.21719 shift mean:   0.004 shift max:   0.040 36
r_work: 0.21676 shift mean:   0.004 shift max:   0.041 37
r_work: 0.21627 shift mean:   0.004 shift max:   0.046 38
r_work: 0.21589 shift mean:   0.003 shift max:   0.039 39
r_work: 0.21548 shift mean:   0.004 shift max:   0.040 40
r_work: 0.21517 shift mean:   0.003 shift max:   0.035 41
r_work: 0.21486 shift mean:   0.003 shift max:   0.031 42
r_work: 0.21458 shift mean:   0.003 shift max:   0.031 43
r_work: 0.21433 shift mean:   0.003 shift max:   0.025 44
r_work: 0.21407 shift mean:   0.003 shift max:   0.028 45
r_work: 0.21386 shift mean:   0.003 shift max:   0.024 46
r_work: 0.21363 shift mean:   0.003 shift max:   0.026 47
r_work: 0.21342 shift mean:   0.003 shift max:   0.022 48
r_work: 0.21316 shift mean:   0.003 shift max:   0.024 49
r_work: 0.21296 shift mean:   0.003 shift max:   0.020 50
r_work: 0.21275 shift mean:   0.003 shift max:   0.021 51
r_work: 0.21254 shift mean:   0.003 shift max:   0.020 52
r_work: 0.21232 shift mean:   0.003 shift max:   0.020 53
r_work: 0.21214 shift mean:   0.003 shift max:   0.023 54
r_work: 0.21193 shift mean:   0.003 shift max:   0.026 55
r_work: 0.21174 shift mean:   0.003 shift max:   0.029 56
r_work: 0.21155 shift mean:   0.002 shift max:   0.031 57
r_work: 0.21136 shift mean:   0.002 shift max:   0.032 58
r_work: 0.21121 shift mean:   0.002 shift max:   0.032 59
r_work: 0.21104 shift mean:   0.002 shift max:   0.035 60
r_work: 0.21089 shift mean:   0.002 shift max:   0.034 61
r_work: 0.21074 shift mean:   0.002 shift max:   0.031 62
r_work: 0.21058 shift mean:   0.002 shift max:   0.033 63
r_work: 0.21046 shift mean:   0.002 shift max:   0.028 64
r_work: 0.21032 shift mean:   0.002 shift max:   0.028 65
r_work: 0.21021 shift mean:   0.002 shift max:   0.025 66
r_work: 0.21009 shift mean:   0.002 shift max:   0.023 67
r_work: 0.20996 shift mean:   0.002 shift max:   0.021 68
r_work: 0.20986 shift mean:   0.002 shift max:   0.018 69
r_work: 0.20972 shift mean:   0.002 shift max:   0.020 70
r_work: 0.20962 shift mean:   0.002 shift max:   0.020 71
r_work: 0.20952 shift mean:   0.002 shift max:   0.020 72
r_work: 0.20943 shift mean:   0.002 shift max:   0.022 73
r_work: 0.20936 shift mean:   0.002 shift max:   0.021 74
r_work: 0.20928 shift mean:   0.002 shift max:   0.025 75
r_work: 0.20918 shift mean:   0.001 shift max:   0.020 76
r_work: 0.20911 shift mean:   0.002 shift max:   0.026 77
r_work: 0.20903 shift mean:   0.001 shift max:   0.023 78
r_work: 0.20897 shift mean:   0.002 shift max:   0.027 79
r_work: 0.20890 shift mean:   0.001 shift max:   0.025 80
r_work: 0.20883 shift mean:   0.001 shift max:   0.027 81
r_work: 0.20875 shift mean:   0.002 shift max:   0.028 82
r_work: 0.20868 shift mean:   0.001 shift max:   0.028 83
r_work: 0.20861 shift mean:   0.001 shift max:   0.027 84
r_work: 0.20857 shift mean:   0.001 shift max:   0.028 85
r_work: 0.20853 shift mean:   0.001 shift max:   0.025 86
r_work: 0.20847 shift mean:   0.002 shift max:   0.031 87
r_work: 0.20843 shift mean:   0.001 shift max:   0.026 88
r_work: 0.20839 shift mean:   0.002 shift max:   0.031 89
r_work: 0.20834 shift mean:   0.001 shift max:   0.028 90
r_work: 0.20830 shift mean:   0.001 shift max:   0.030 91
r_work: 0.20825 shift mean:   0.001 shift max:   0.028 92
r_work: 0.20822 shift mean:   0.001 shift max:   0.027 93
r_work: 0.20819 shift mean:   0.001 shift max:   0.026 94
r_work: 0.20816 shift mean:   0.001 shift max:   0.025 95
r_work: 0.20812 shift mean:   0.001 shift max:   0.026 96
r_work: 0.20810 shift mean:   0.001 shift max:   0.025 97
r_work: 0.20808 shift mean:   0.001 shift max:   0.023 98
r_work: 0.20803 shift mean:   0.001 shift max:   0.024 99
r_work: 0.20801 shift mean:   0.001 shift max:   0.020 100
r_work: 0.20798 shift mean:   0.001 shift max:   0.022 101
3: Rw: 0.2080 Rf: 0.2510 Rf-Rw: 0.0431 bond: 0.010 angle: 1.56 clash: 1.0 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.09 cb: 0.00 shift start/prev: 0.216 0.035 rws(prev):  0.296 rws:  0.296 n_fev: 101
3: Rw: 0.2080 Rf: 0.2510 Rf-Rw: 0.0431 bond: 0.010 angle: 1.56 clash: 1.0 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.09 cb: 0.00 shift start/prev: 0.216 0.035 rws(prev):  0.296 rws:  0.198 n_fev: 101 (NEXT)
r_work: 0.25714 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25530 shift mean:   0.002 shift max:   0.200 2
r_work: 0.25488 shift mean:   0.000 shift max:   0.032 3
r_work: 0.25398 shift mean:   0.001 shift max:   0.060 4
r_work: 0.25270 shift mean:   0.002 shift max:   0.061 5
r_work: 0.25111 shift mean:   0.002 shift max:   0.074 6
r_work: 0.24900 shift mean:   0.003 shift max:   0.091 7
r_work: 0.24641 shift mean:   0.004 shift max:   0.100 8
r_work: 0.24430 shift mean:   0.003 shift max:   0.074 9
r_work: 0.24148 shift mean:   0.005 shift max:   0.100 10
r_work: 0.23867 shift mean:   0.005 shift max:   0.101 11
r_work: 0.23588 shift mean:   0.005 shift max:   0.104 12
r_work: 0.23327 shift mean:   0.005 shift max:   0.104 13
r_work: 0.23095 shift mean:   0.005 shift max:   0.100 14
r_work: 0.22854 shift mean:   0.006 shift max:   0.110 15
r_work: 0.22668 shift mean:   0.005 shift max:   0.087 16
r_work: 0.22489 shift mean:   0.006 shift max:   0.089 17
r_work: 0.22330 shift mean:   0.005 shift max:   0.085 18
r_work: 0.22191 shift mean:   0.005 shift max:   0.078 19
r_work: 0.22071 shift mean:   0.005 shift max:   0.074 20
r_work: 0.21962 shift mean:   0.005 shift max:   0.074 21
r_work: 0.21861 shift mean:   0.005 shift max:   0.072 22
r_work: 0.21769 shift mean:   0.005 shift max:   0.070 23
r_work: 0.21679 shift mean:   0.006 shift max:   0.071 24
r_work: 0.21595 shift mean:   0.005 shift max:   0.067 25
r_work: 0.21523 shift mean:   0.005 shift max:   0.063 26
r_work: 0.21451 shift mean:   0.005 shift max:   0.061 27
r_work: 0.21381 shift mean:   0.005 shift max:   0.057 28
r_work: 0.21319 shift mean:   0.005 shift max:   0.051 29
r_work: 0.21254 shift mean:   0.005 shift max:   0.052 30
r_work: 0.21197 shift mean:   0.005 shift max:   0.042 31
r_work: 0.21135 shift mean:   0.005 shift max:   0.042 32
r_work: 0.21083 shift mean:   0.004 shift max:   0.035 33
r_work: 0.21028 shift mean:   0.005 shift max:   0.033 34
r_work: 0.20983 shift mean:   0.004 shift max:   0.033 35
r_work: 0.20933 shift mean:   0.004 shift max:   0.033 36
r_work: 0.20889 shift mean:   0.004 shift max:   0.035 37
r_work: 0.20850 shift mean:   0.004 shift max:   0.037 38
r_work: 0.20810 shift mean:   0.004 shift max:   0.034 39
r_work: 0.20776 shift mean:   0.004 shift max:   0.032 40
r_work: 0.20745 shift mean:   0.004 shift max:   0.032 41
r_work: 0.20717 shift mean:   0.004 shift max:   0.031 42
r_work: 0.20694 shift mean:   0.004 shift max:   0.031 43
r_work: 0.20670 shift mean:   0.003 shift max:   0.029 44
r_work: 0.20648 shift mean:   0.003 shift max:   0.029 45
r_work: 0.20629 shift mean:   0.003 shift max:   0.028 46
r_work: 0.20612 shift mean:   0.003 shift max:   0.027 47
r_work: 0.20593 shift mean:   0.003 shift max:   0.027 48
r_work: 0.20574 shift mean:   0.003 shift max:   0.027 49
r_work: 0.20554 shift mean:   0.003 shift max:   0.026 50
r_work: 0.20535 shift mean:   0.003 shift max:   0.025 51
r_work: 0.20519 shift mean:   0.003 shift max:   0.026 52
r_work: 0.20501 shift mean:   0.003 shift max:   0.027 53
r_work: 0.20482 shift mean:   0.003 shift max:   0.032 54
r_work: 0.20462 shift mean:   0.003 shift max:   0.032 55
r_work: 0.20444 shift mean:   0.003 shift max:   0.035 56
r_work: 0.20423 shift mean:   0.003 shift max:   0.037 57
r_work: 0.20407 shift mean:   0.002 shift max:   0.035 58
r_work: 0.20388 shift mean:   0.003 shift max:   0.038 59
r_work: 0.20371 shift mean:   0.002 shift max:   0.032 60
r_work: 0.20357 shift mean:   0.002 shift max:   0.035 61
r_work: 0.20343 shift mean:   0.002 shift max:   0.029 62
r_work: 0.20330 shift mean:   0.002 shift max:   0.029 63
r_work: 0.20316 shift mean:   0.002 shift max:   0.025 64
r_work: 0.20306 shift mean:   0.002 shift max:   0.024 65
r_work: 0.20293 shift mean:   0.002 shift max:   0.023 66
r_work: 0.20283 shift mean:   0.002 shift max:   0.024 67
r_work: 0.20271 shift mean:   0.002 shift max:   0.027 68
r_work: 0.20261 shift mean:   0.002 shift max:   0.026 69
r_work: 0.20253 shift mean:   0.002 shift max:   0.030 70
r_work: 0.20244 shift mean:   0.002 shift max:   0.027 71
r_work: 0.20235 shift mean:   0.002 shift max:   0.032 72
r_work: 0.20230 shift mean:   0.002 shift max:   0.028 73
r_work: 0.20221 shift mean:   0.002 shift max:   0.033 74
r_work: 0.20215 shift mean:   0.002 shift max:   0.030 75
r_work: 0.20208 shift mean:   0.002 shift max:   0.033 76
r_work: 0.20199 shift mean:   0.002 shift max:   0.035 77
r_work: 0.20194 shift mean:   0.002 shift max:   0.033 78
r_work: 0.20189 shift mean:   0.002 shift max:   0.038 79
r_work: 0.20183 shift mean:   0.002 shift max:   0.033 80
r_work: 0.20177 shift mean:   0.002 shift max:   0.037 81
r_work: 0.20171 shift mean:   0.002 shift max:   0.036 82
r_work: 0.20167 shift mean:   0.002 shift max:   0.033 83
r_work: 0.20162 shift mean:   0.002 shift max:   0.038 84
r_work: 0.20159 shift mean:   0.001 shift max:   0.030 85
r_work: 0.20153 shift mean:   0.002 shift max:   0.035 86
r_work: 0.20149 shift mean:   0.001 shift max:   0.030 87
r_work: 0.20144 shift mean:   0.002 shift max:   0.032 88
r_work: 0.20139 shift mean:   0.002 shift max:   0.031 89
r_work: 0.20137 shift mean:   0.002 shift max:   0.031 90
r_work: 0.20134 shift mean:   0.002 shift max:   0.031 91
r_work: 0.20133 shift mean:   0.001 shift max:   0.028 92
r_work: 0.20128 shift mean:   0.001 shift max:   0.030 93
r_work: 0.20125 shift mean:   0.001 shift max:   0.029 94
r_work: 0.20122 shift mean:   0.001 shift max:   0.026 95
r_work: 0.20118 shift mean:   0.001 shift max:   0.030 96
r_work: 0.20115 shift mean:   0.001 shift max:   0.023 97
r_work: 0.20113 shift mean:   0.001 shift max:   0.027 98
r_work: 0.20112 shift mean:   0.001 shift max:   0.025 99
r_work: 0.20109 shift mean:   0.001 shift max:   0.027 100
r_work: 0.20107 shift mean:   0.001 shift max:   0.026 101
4: Rw: 0.2011 Rf: 0.2512 Rf-Rw: 0.0501 bond: 0.010 angle: 1.65 clash: 1.4 rota: 0.30 rama: f: 97.76 o: 0.00 Z: -1.38 cb: 0.00 shift start/prev: 0.247 0.041 rws(prev):  0.198 rws:  0.198 n_fev: 101
4: Rw: 0.2011 Rf: 0.2512 Rf-Rw: 0.0501 bond: 0.010 angle: 1.65 clash: 1.4 rota: 0.30 rama: f: 97.76 o: 0.00 Z: -1.38 cb: 0.00 shift start/prev: 0.247 0.041 rws(prev):  0.198 rws:  0.296 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2510
Best restraints scale: 0.296
Best Rwork, Rfree (at refinement start): 0.2128 0.2494
At refinement start
 Rw: 0.2128 Rf: 0.2494 Rf-Rw: 0.0366 bond: 0.010 angle: 1.56 clash: 1.0 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.09 cb: 0.00 shift start/prev: 0.216 0.041 
Refinement:
r_work: 0.21284 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21189 shift mean:   0.002 shift max:   0.028 2
r_work: 0.21189 shift mean:   0.000 shift max:   0.000 3
r_work: 0.21200 shift mean:   0.000 shift max:   0.005 4
r_work: 0.21206 shift mean:   0.000 shift max:   0.004 5
r_work: 0.21209 shift mean:   0.000 shift max:   0.003 6
r_work: 0.21209 shift mean:   0.000 shift max:   0.003 7
r_work: 0.21207 shift mean:   0.000 shift max:   0.003 8
r_work: 0.21203 shift mean:   0.000 shift max:   0.002 9
r_work: 0.21199 shift mean:   0.000 shift max:   0.002 10
r_work: 0.21194 shift mean:   0.000 shift max:   0.002 11
r_work: 0.21188 shift mean:   0.000 shift max:   0.002 12
r_work: 0.21179 shift mean:   0.000 shift max:   0.003 13
r_work: 0.21166 shift mean:   0.000 shift max:   0.004 14
r_work: 0.21143 shift mean:   0.001 shift max:   0.006 15
r_work: 0.21110 shift mean:   0.001 shift max:   0.010 16
r_work: 0.21053 shift mean:   0.002 shift max:   0.019 17
r_work: 0.21020 shift mean:   0.001 shift max:   0.010 18
r_work: 0.20991 shift mean:   0.001 shift max:   0.010 19
r_work: 0.20954 shift mean:   0.001 shift max:   0.014 20
r_work: 0.20923 shift mean:   0.001 shift max:   0.012 21
r_work: 0.20897 shift mean:   0.001 shift max:   0.012 22
r_work: 0.20864 shift mean:   0.001 shift max:   0.015 23
r_work: 0.20839 shift mean:   0.001 shift max:   0.013 24
r_work: 0.20814 shift mean:   0.001 shift max:   0.014 25
r_work: 0.20785 shift mean:   0.002 shift max:   0.018 26
r_work: 0.20759 shift mean:   0.002 shift max:   0.017 27
r_work: 0.20732 shift mean:   0.002 shift max:   0.020 28
r_work: 0.20710 shift mean:   0.002 shift max:   0.020 29
r_work: 0.20688 shift mean:   0.002 shift max:   0.022 30
r_work: 0.20670 shift mean:   0.002 shift max:   0.021 31
r_work: 0.20651 shift mean:   0.002 shift max:   0.025 32
r_work: 0.20637 shift mean:   0.001 shift max:   0.019 33
r_work: 0.20619 shift mean:   0.002 shift max:   0.026 34
r_work: 0.20609 shift mean:   0.002 shift max:   0.020 35
r_work: 0.20595 shift mean:   0.002 shift max:   0.025 36
r_work: 0.20581 shift mean:   0.002 shift max:   0.022 37
r_work: 0.20569 shift mean:   0.002 shift max:   0.023 38
r_work: 0.20555 shift mean:   0.002 shift max:   0.026 39
r_work: 0.20546 shift mean:   0.002 shift max:   0.022 40
r_work: 0.20534 shift mean:   0.002 shift max:   0.027 41
r_work: 0.20524 shift mean:   0.001 shift max:   0.022 42
r_work: 0.20517 shift mean:   0.002 shift max:   0.023 43
r_work: 0.20510 shift mean:   0.001 shift max:   0.023 44
r_work: 0.20504 shift mean:   0.001 shift max:   0.020 45
r_work: 0.20499 shift mean:   0.001 shift max:   0.022 46
r_work: 0.20495 shift mean:   0.001 shift max:   0.018 47
r_work: 0.20491 shift mean:   0.001 shift max:   0.020 48
r_work: 0.20488 shift mean:   0.001 shift max:   0.017 49
r_work: 0.20484 shift mean:   0.001 shift max:   0.017 50
r_work: 0.20480 shift mean:   0.001 shift max:   0.016 51
r_work: 0.20478 shift mean:   0.001 shift max:   0.015 52
0: Rw: 0.2048 Rf: 0.2473 Rf-Rw: 0.0426 bond: 0.010 angle: 1.59 clash: 1.1 rota: 0.90 rama: f: 97.51 o: 0.00 Z: -1.24 cb: 0.00 shift start/prev: 0.250 0.048 n_fev: 52
r_work: 0.20478 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20474 shift mean:   0.001 shift max:   0.029 2
r_work: 0.20474 shift mean:   0.000 shift max:   0.000 3
r_work: 0.20475 shift mean:   0.000 shift max:   0.004 4
r_work: 0.20475 shift mean:   0.000 shift max:   0.004 5
r_work: 0.20475 shift mean:   0.000 shift max:   0.004 6
r_work: 0.20475 shift mean:   0.000 shift max:   0.003 7
r_work: 0.20475 shift mean:   0.000 shift max:   0.003 8
r_work: 0.20475 shift mean:   0.000 shift max:   0.003 9
r_work: 0.20475 shift mean:   0.000 shift max:   0.002 10
r_work: 0.20474 shift mean:   0.000 shift max:   0.002 11
r_work: 0.20474 shift mean:   0.000 shift max:   0.002 12
r_work: 0.20473 shift mean:   0.000 shift max:   0.002 13
r_work: 0.20473 shift mean:   0.000 shift max:   0.003 14
r_work: 0.20473 shift mean:   0.001 shift max:   0.005 15
r_work: 0.20470 shift mean:   0.001 shift max:   0.007 16
r_work: 0.20467 shift mean:   0.001 shift max:   0.007 17
r_work: 0.20465 shift mean:   0.001 shift max:   0.006 18
r_work: 0.20464 shift mean:   0.001 shift max:   0.008 19
r_work: 0.20462 shift mean:   0.001 shift max:   0.005 20
r_work: 0.20462 shift mean:   0.001 shift max:   0.006 21
r_work: 0.20459 shift mean:   0.001 shift max:   0.009 22
r_work: 0.20458 shift mean:   0.001 shift max:   0.006 23
r_work: 0.20457 shift mean:   0.001 shift max:   0.009 24
r_work: 0.20454 shift mean:   0.001 shift max:   0.008 25
r_work: 0.20453 shift mean:   0.001 shift max:   0.010 26
r_work: 0.20451 shift mean:   0.001 shift max:   0.011 27
r_work: 0.20453 shift mean:   0.001 shift max:   0.011 28
r_work: 0.20455 shift mean:   0.001 shift max:   0.011 29
r_work: 0.20455 shift mean:   0.001 shift max:   0.010 30
r_work: 0.20456 shift mean:   0.001 shift max:   0.012 31
r_work: 0.20456 shift mean:   0.001 shift max:   0.010 32
r_work: 0.20457 shift mean:   0.001 shift max:   0.012 33
r_work: 0.20462 shift mean:   0.001 shift max:   0.012 34
r_work: 0.20465 shift mean:   0.001 shift max:   0.013 35
r_work: 0.20471 shift mean:   0.001 shift max:   0.013 36
r_work: 0.20475 shift mean:   0.001 shift max:   0.013 37
r_work: 0.20481 shift mean:   0.001 shift max:   0.012 38
r_work: 0.20488 shift mean:   0.001 shift max:   0.013 39
r_work: 0.20494 shift mean:   0.001 shift max:   0.011 40
r_work: 0.20499 shift mean:   0.001 shift max:   0.011 41
r_work: 0.20503 shift mean:   0.001 shift max:   0.010 42
r_work: 0.20508 shift mean:   0.001 shift max:   0.009 43
r_work: 0.20511 shift mean:   0.001 shift max:   0.009 44
r_work: 0.20514 shift mean:   0.001 shift max:   0.008 45
r_work: 0.20517 shift mean:   0.001 shift max:   0.008 46
r_work: 0.20520 shift mean:   0.001 shift max:   0.009 47
r_work: 0.20519 shift mean:   0.001 shift max:   0.010 48
r_work: 0.20519 shift mean:   0.001 shift max:   0.010 49
r_work: 0.20518 shift mean:   0.001 shift max:   0.012 50
r_work: 0.20514 shift mean:   0.001 shift max:   0.012 51
r_work: 0.20508 shift mean:   0.001 shift max:   0.014 52
1: Rw: 0.2051 Rf: 0.2482 Rf-Rw: 0.0431 bond: 0.010 angle: 1.58 clash: 0.8 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -1.17 cb: 0.00 shift start/prev: 0.260 0.029 n_fev: 52
r_work: 0.20508 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20502 shift mean:   0.000 shift max:   0.005 2
r_work: 0.20502 shift mean:   0.000 shift max:   0.000 3
r_work: 0.20503 shift mean:   0.000 shift max:   0.001 4
r_work: 0.20502 shift mean:   0.000 shift max:   0.001 5
r_work: 0.20501 shift mean:   0.000 shift max:   0.001 6
r_work: 0.20499 shift mean:   0.000 shift max:   0.001 7
r_work: 0.20496 shift mean:   0.000 shift max:   0.001 8
r_work: 0.20493 shift mean:   0.000 shift max:   0.001 9
r_work: 0.20490 shift mean:   0.000 shift max:   0.001 10
r_work: 0.20487 shift mean:   0.000 shift max:   0.001 11
r_work: 0.20482 shift mean:   0.000 shift max:   0.002 12
r_work: 0.20478 shift mean:   0.000 shift max:   0.002 13
r_work: 0.20472 shift mean:   0.000 shift max:   0.003 14
r_work: 0.20468 shift mean:   0.000 shift max:   0.002 15
r_work: 0.20462 shift mean:   0.000 shift max:   0.002 16
r_work: 0.20457 shift mean:   0.000 shift max:   0.002 17
r_work: 0.20452 shift mean:   0.000 shift max:   0.003 18
r_work: 0.20447 shift mean:   0.000 shift max:   0.003 19
r_work: 0.20441 shift mean:   0.000 shift max:   0.003 20
r_work: 0.20434 shift mean:   0.001 shift max:   0.005 21
r_work: 0.20430 shift mean:   0.000 shift max:   0.004 22
r_work: 0.20422 shift mean:   0.001 shift max:   0.005 23
r_work: 0.20418 shift mean:   0.000 shift max:   0.004 24
r_work: 0.20413 shift mean:   0.001 shift max:   0.005 25
r_work: 0.20408 shift mean:   0.001 shift max:   0.004 26
r_work: 0.20405 shift mean:   0.001 shift max:   0.005 27
r_work: 0.20402 shift mean:   0.000 shift max:   0.004 28
r_work: 0.20400 shift mean:   0.001 shift max:   0.005 29
r_work: 0.20398 shift mean:   0.000 shift max:   0.005 30
r_work: 0.20397 shift mean:   0.001 shift max:   0.005 31
r_work: 0.20394 shift mean:   0.001 shift max:   0.005 32
r_work: 0.20391 shift mean:   0.001 shift max:   0.007 33
r_work: 0.20390 shift mean:   0.001 shift max:   0.006 34
r_work: 0.20387 shift mean:   0.001 shift max:   0.008 35
r_work: 0.20385 shift mean:   0.001 shift max:   0.006 36
r_work: 0.20382 shift mean:   0.001 shift max:   0.008 37
r_work: 0.20380 shift mean:   0.001 shift max:   0.006 38
r_work: 0.20379 shift mean:   0.001 shift max:   0.007 39
r_work: 0.20377 shift mean:   0.001 shift max:   0.007 40
r_work: 0.20376 shift mean:   0.001 shift max:   0.006 41
r_work: 0.20374 shift mean:   0.001 shift max:   0.006 42
r_work: 0.20372 shift mean:   0.000 shift max:   0.005 43
r_work: 0.20371 shift mean:   0.000 shift max:   0.005 44
r_work: 0.20370 shift mean:   0.000 shift max:   0.005 45
r_work: 0.20370 shift mean:   0.000 shift max:   0.005 46
r_work: 0.20368 shift mean:   0.001 shift max:   0.006 47
r_work: 0.20367 shift mean:   0.000 shift max:   0.005 48
r_work: 0.20365 shift mean:   0.001 shift max:   0.008 49
r_work: 0.20364 shift mean:   0.001 shift max:   0.006 50
r_work: 0.20362 shift mean:   0.001 shift max:   0.010 51
r_work: 0.20361 shift mean:   0.001 shift max:   0.009 52
2: Rw: 0.2036 Rf: 0.2485 Rf-Rw: 0.0449 bond: 0.010 angle: 1.59 clash: 0.8 rota: 0.30 rama: f: 97.51 o: 0.00 Z: -1.30 cb: 0.00 shift start/prev: 0.270 0.018 n_fev: 52
r_work: 0.20361 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20364 shift mean:   0.000 shift max:   0.021 2
r_work: 0.20363 shift mean:   0.000 shift max:   0.002 3
r_work: 0.20363 shift mean:   0.000 shift max:   0.003 4
r_work: 0.20363 shift mean:   0.000 shift max:   0.003 5
r_work: 0.20363 shift mean:   0.000 shift max:   0.002 6
r_work: 0.20362 shift mean:   0.000 shift max:   0.002 7
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 8
r_work: 0.20362 shift mean:   0.000 shift max:   0.001 9
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 10
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 11
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 12
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 13
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 14
r_work: 0.20363 shift mean:   0.000 shift max:   0.001 15
r_work: 0.20364 shift mean:   0.000 shift max:   0.001 16
r_work: 0.20365 shift mean:   0.000 shift max:   0.001 17
r_work: 0.20366 shift mean:   0.000 shift max:   0.002 18
r_work: 0.20368 shift mean:   0.000 shift max:   0.003 19
r_work: 0.20369 shift mean:   0.000 shift max:   0.001 20
r_work: 0.20370 shift mean:   0.000 shift max:   0.001 21
r_work: 0.20371 shift mean:   0.000 shift max:   0.002 22
r_work: 0.20371 shift mean:   0.000 shift max:   0.002 23
r_work: 0.20371 shift mean:   0.000 shift max:   0.002 24
r_work: 0.20371 shift mean:   0.000 shift max:   0.003 25
r_work: 0.20372 shift mean:   0.000 shift max:   0.003 26
r_work: 0.20371 shift mean:   0.000 shift max:   0.005 27
r_work: 0.20371 shift mean:   0.000 shift max:   0.004 28
r_work: 0.20371 shift mean:   0.000 shift max:   0.006 29
r_work: 0.20372 shift mean:   0.000 shift max:   0.005 30
r_work: 0.20372 shift mean:   0.000 shift max:   0.007 31
r_work: 0.20372 shift mean:   0.000 shift max:   0.008 32
r_work: 0.20371 shift mean:   0.000 shift max:   0.007 33
r_work: 0.20372 shift mean:   0.000 shift max:   0.008 34
r_work: 0.20372 shift mean:   0.000 shift max:   0.007 35
r_work: 0.20371 shift mean:   0.000 shift max:   0.008 36
r_work: 0.20372 shift mean:   0.001 shift max:   0.010 37
r_work: 0.20373 shift mean:   0.000 shift max:   0.008 38
r_work: 0.20375 shift mean:   0.001 shift max:   0.011 39
r_work: 0.20377 shift mean:   0.000 shift max:   0.009 40
r_work: 0.20379 shift mean:   0.001 shift max:   0.013 41
r_work: 0.20383 shift mean:   0.000 shift max:   0.011 42
r_work: 0.20387 shift mean:   0.001 shift max:   0.012 43
r_work: 0.20390 shift mean:   0.001 shift max:   0.011 44
r_work: 0.20393 shift mean:   0.000 shift max:   0.009 45
r_work: 0.20395 shift mean:   0.000 shift max:   0.009 46
r_work: 0.20397 shift mean:   0.000 shift max:   0.007 47
r_work: 0.20400 shift mean:   0.000 shift max:   0.006 48
r_work: 0.20402 shift mean:   0.000 shift max:   0.006 49
r_work: 0.20404 shift mean:   0.000 shift max:   0.005 50
r_work: 0.20405 shift mean:   0.000 shift max:   0.006 51
r_work: 0.20406 shift mean:   0.000 shift max:   0.005 52
3: Rw: 0.2041 Rf: 0.2484 Rf-Rw: 0.0443 bond: 0.010 angle: 1.58 clash: 0.8 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.27 cb: 0.00 shift start/prev: 0.273 0.012 n_fev: 52
r_work: 0.20406 shift mean:   0.000 shift max:   0.000 1
r_work: 0.20404 shift mean:   0.000 shift max:   0.006 2
r_work: 0.20404 shift mean:   0.000 shift max:   0.001 3
r_work: 0.20405 shift mean:   0.000 shift max:   0.001 4
r_work: 0.20405 shift mean:   0.000 shift max:   0.001 5
r_work: 0.20404 shift mean:   0.000 shift max:   0.001 6
r_work: 0.20404 shift mean:   0.000 shift max:   0.000 7
r_work: 0.20404 shift mean:   0.000 shift max:   0.000 8
r_work: 0.20404 shift mean:   0.000 shift max:   0.000 9
r_work: 0.20404 shift mean:   0.000 shift max:   0.000 10
r_work: 0.20404 shift mean:   0.000 shift max:   0.001 11
r_work: 0.20404 shift mean:   0.000 shift max:   0.001 12
r_work: 0.20403 shift mean:   0.000 shift max:   0.001 13
r_work: 0.20403 shift mean:   0.000 shift max:   0.001 14
r_work: 0.20402 shift mean:   0.000 shift max:   0.001 15
r_work: 0.20401 shift mean:   0.000 shift max:   0.002 16
r_work: 0.20400 shift mean:   0.000 shift max:   0.003 17
r_work: 0.20397 shift mean:   0.000 shift max:   0.005 18
r_work: 0.20392 shift mean:   0.000 shift max:   0.008 19
r_work: 0.20389 shift mean:   0.000 shift max:   0.005 20
r_work: 0.20387 shift mean:   0.000 shift max:   0.004 21
r_work: 0.20384 shift mean:   0.000 shift max:   0.004 22
r_work: 0.20382 shift mean:   0.000 shift max:   0.003 23
r_work: 0.20380 shift mean:   0.000 shift max:   0.003 24
r_work: 0.20378 shift mean:   0.000 shift max:   0.004 25
r_work: 0.20375 shift mean:   0.000 shift max:   0.004 26
r_work: 0.20373 shift mean:   0.000 shift max:   0.006 27
r_work: 0.20370 shift mean:   0.000 shift max:   0.005 28
r_work: 0.20365 shift mean:   0.000 shift max:   0.009 29
r_work: 0.20362 shift mean:   0.000 shift max:   0.007 30
r_work: 0.20359 shift mean:   0.000 shift max:   0.010 31
r_work: 0.20355 shift mean:   0.000 shift max:   0.009 32
r_work: 0.20353 shift mean:   0.001 shift max:   0.011 33
r_work: 0.20349 shift mean:   0.000 shift max:   0.010 34
r_work: 0.20347 shift mean:   0.000 shift max:   0.010 35
r_work: 0.20344 shift mean:   0.000 shift max:   0.011 36
r_work: 0.20343 shift mean:   0.000 shift max:   0.010 37
r_work: 0.20341 shift mean:   0.000 shift max:   0.009 38
r_work: 0.20339 shift mean:   0.000 shift max:   0.009 39
r_work: 0.20339 shift mean:   0.000 shift max:   0.007 40
r_work: 0.20339 shift mean:   0.000 shift max:   0.008 41
r_work: 0.20339 shift mean:   0.000 shift max:   0.006 42
r_work: 0.20339 shift mean:   0.000 shift max:   0.007 43
r_work: 0.20340 shift mean:   0.000 shift max:   0.006 44
r_work: 0.20341 shift mean:   0.000 shift max:   0.006 45
r_work: 0.20342 shift mean:   0.000 shift max:   0.006 46
r_work: 0.20343 shift mean:   0.000 shift max:   0.006 47
r_work: 0.20345 shift mean:   0.000 shift max:   0.006 48
r_work: 0.20346 shift mean:   0.000 shift max:   0.007 49
r_work: 0.20347 shift mean:   0.000 shift max:   0.006 50
r_work: 0.20349 shift mean:   0.000 shift max:   0.008 51
r_work: 0.20350 shift mean:   0.000 shift max:   0.006 52
4: Rw: 0.2035 Rf: 0.2490 Rf-Rw: 0.0455 bond: 0.010 angle: 1.58 clash: 0.8 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.278 0.009 n_fev: 52
At refinement end:
 Rw: 0.2035 Rf: 0.2490 Rf-Rw: 0.0455 bond: 0.010 angle: 1.58 clash: 0.8 rota: 0.30 rama: f: 97.26 o: 0.00 Z: -1.33 cb: 0.00 shift start/prev: 0.278 0.009 
Best Rwork, Rfree (after refinement): 0.2035 0.2490
See 2a8z_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 892.96 seconds
wall clock time: 15 minutes 24.05 seconds (924.05 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)