Starting qr.refine
on Mon May 20 21:37:59 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1yab/1yab.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1yab.pdb

Processing PHIL parameters:
-------------------------------------------------------------------------------

  Adding command-line PHIL:
  -------------------------
    mode=refine
    restraints=qm
    engine=aimnet2
    clustering=false
    minimizer=lbfgs
    number_of_weight_search_cycles=10
    number_of_refine_cycles=5
    expansion=true
    use_reduce=False
    select_within_radius=7
    max_iterations_weight=100
    max_bond_rmsd=0.01
    max_angle_rmsd=1.7
    stop_one_found_first_good_weight=False
    gradient_only=True

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1yab.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1yab.pdb"
    miller_array {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1yab/1yab.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1yab/1yab.mtz"
  }
  use_reduce = False
  cluster {
    clustering = false
    select_within_radius = 7
  }
  expansion = true
  quantum {
    engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \
                  gaussian xtb server
  }
  refine {
    number_of_weight_search_cycles = 10
    max_iterations_weight = 100
    gradient_only = True
    max_bond_rmsd = 0.01
    stop_one_found_first_good_weight = False
  }


Starting job
===============================================================================
Validate inputs:
-------------------------------------------------------------------------------
Refinement start
****************
-------------------------------------------------------------------------------
Extracting fmodel
*****************
                   start: r(all,work,free)=0.3844 0.3822 0.4276 n_refl.: 7246
       re-set all scales: r(all,work,free)=0.3844 0.3822 0.4276 n_refl.: 7246
         remove outliers: r(all,work,free)=0.3842 0.3819 0.4276 n_refl.: 7245
bulk-solvent and scaling: r(all,work,free)=0.2289 0.2273 0.2591 n_refl.: 7245
         remove outliers: r(all,work,free)=0.2289 0.2273 0.2591 n_refl.: 7245
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 19.902-13.063   90.91    91     9 0.1982   775.854   746.002 2.158 0.986 0.343
 12.965-10.844   95.15    94     4 0.1377   737.495   733.946 2.093 0.985 0.330
 10.793-8.919   100.00   177    10 0.1607   685.374   679.944 2.037 0.987 0.320
  8.905-7.374   100.00   313    12 0.2149   416.203   400.852 1.709 0.987 0.290
  7.364-6.089    99.82   547    20 0.2374   300.888   291.769 1.590 0.987 0.250
  6.087-5.031   100.00   938    48 0.2480   238.064   226.060 1.483 0.989 0.200
  5.030-4.158    99.88  1640    78 0.2021   251.663   242.763 1.516 0.990 0.130
  4.156-3.397    99.97  3105   159 0.2904   113.173   103.112 1.504 0.994 0.040

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.6366   b_overall=5.2560  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2273 r_free=0.2591
-------------------------------------------------------------------------------
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 "B ASP  107": "OD1" <-> "OD2"
  Time to flip residues: 0.00s

  Monomer Library directory:
    "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib"
  Total number of atoms: 2831
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 1401
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 85, 1401
          Classifications: {'peptide': 85}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 3, 'TRANS': 81}
    Chain: "B"
      Number of atoms: 1430
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 87, 1430
          Classifications: {'peptide': 87}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'CIS': 1, 'PTRANS': 3, 'TRANS': 82}
  Time building chain proxies: 0.37, per 1000 atoms: 0.13
  Number of scatterers: 2831
  At special positions: 0
  Unit cell: (100.173, 100.173, 87.853, 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       4     16.00
     O     257      8.00
     N     229      7.00
     C     865      6.00
     H    1476      1.00
    sf(0) = scattering factor at diffraction angle 0.

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

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.50
        Amino acid           : False - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.57
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  320

  Time building geometry restraints manager: 0.67 seconds

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

  Histogram of bond lengths:
        0.96 -     1.13: 1476
        1.13 -     1.30: 241
        1.30 -     1.47: 434
        1.47 -     1.64: 680
        1.64 -     1.81: 8
  Bond restraints: 2839
  Sorted by residual:
  bond pdb=" ND1 HIS A 100 "
       pdb=" CE1 HIS A 100 "
    ideal  model  delta    sigma   weight residual
    1.321  1.348 -0.027 1.00e-02 1.00e+04 7.33e+00
  bond pdb=" CZ  ARG A  87 "
       pdb=" NH1 ARG A  87 "
    ideal  model  delta    sigma   weight residual
    1.323  1.358 -0.035 1.40e-02 5.10e+03 6.28e+00
  bond pdb=" CE1 HIS B 100 "
       pdb=" NE2 HIS B 100 "
    ideal  model  delta    sigma   weight residual
    1.321  1.344 -0.023 1.00e-02 1.00e+04 5.21e+00
  bond pdb=" CZ  ARG A 125 "
       pdb=" NH2 ARG A 125 "
    ideal  model  delta    sigma   weight residual
    1.329  1.350 -0.021 1.30e-02 5.92e+03 2.72e+00
  bond pdb=" NZ  LYS B  80 "
       pdb=" HZ1 LYS B  80 "
    ideal  model  delta    sigma   weight residual
    1.040  1.011  0.029 2.00e-02 2.50e+03 2.14e+00
  ... (remaining 2834 not shown)

  Histogram of bond angle deviations from ideal:
       97.32 -   104.45: 39
      104.45 -   111.59: 3234
      111.59 -   118.72: 1082
      118.72 -   125.85: 829
      125.85 -   132.99: 37
  Bond angle restraints: 5221
  Sorted by residual:
  angle pdb=" CA  ASP B 107 "
        pdb=" CB  ASP B 107 "
        pdb=" CG  ASP B 107 "
      ideal   model   delta    sigma   weight residual
     112.60  118.32   -5.72 1.00e+00 1.00e+00 3.27e+01
  angle pdb=" C   ASN B 153 "
        pdb=" N   GLU B 154 "
        pdb=" CA  GLU B 154 "
      ideal   model   delta    sigma   weight residual
     121.70  129.86   -8.16 1.80e+00 3.09e-01 2.06e+01
  angle pdb=" CA  ASP B 115 "
        pdb=" CB  ASP B 115 "
        pdb=" CG  ASP B 115 "
      ideal   model   delta    sigma   weight residual
     112.60  116.94   -4.34 1.00e+00 1.00e+00 1.89e+01
  angle pdb=" CD2 HIS A 100 "
        pdb=" NE2 HIS A 100 "
        pdb=" CE1 HIS A 100 "
      ideal   model   delta    sigma   weight residual
     109.00  104.91    4.09 1.00e+00 1.00e+00 1.67e+01
  angle pdb="HH21 ARG B  87 "
        pdb=" NH2 ARG B  87 "
        pdb="HH22 ARG B  87 "
      ideal   model   delta    sigma   weight residual
     120.00  107.94   12.06 3.00e+00 1.11e-01 1.62e+01
  ... (remaining 5216 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.01: 1141
       17.01 -    34.01: 83
       34.01 -    51.02: 34
       51.02 -    68.03: 10
       68.03 -    85.03: 2
  Dihedral angle restraints: 1270
    sinusoidal: 764
      harmonic: 506
  Sorted by residual:
  dihedral pdb=" CA  ARG A  87 "
           pdb=" C   ARG A  87 "
           pdb=" N   THR A  88 "
           pdb=" CA  THR A  88 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  154.73   25.27     0      5.00e+00 4.00e-02 2.55e+01
  dihedral pdb=" C   ASP B 132 "
           pdb=" N   ASP B 132 "
           pdb=" CA  ASP B 132 "
           pdb=" CB  ASP B 132 "
      ideal   model   delta  harmonic     sigma   weight residual
    -122.60 -133.47   10.87     0      2.50e+00 1.60e-01 1.89e+01
  dihedral pdb=" C   ASP A 132 "
           pdb=" N   ASP A 132 "
           pdb=" CA  ASP A 132 "
           pdb=" CB  ASP A 132 "
      ideal   model   delta  harmonic     sigma   weight residual
    -122.60 -133.28   10.68     0      2.50e+00 1.60e-01 1.83e+01
  ... (remaining 1267 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.081: 131
       0.081 -    0.162: 65
       0.162 -    0.242: 34
       0.242 -    0.323: 3
       0.323 -    0.404: 5
  Chirality restraints: 238
  Sorted by residual:
  chirality pdb=" CA  LEU A  75 "
            pdb=" N   LEU A  75 "
            pdb=" C   LEU A  75 "
            pdb=" CB  LEU A  75 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.11    0.40 2.00e-01 2.50e+01 4.07e+00
  chirality pdb=" CA  ASP B 132 "
            pdb=" N   ASP B 132 "
            pdb=" C   ASP B 132 "
            pdb=" CB  ASP B 132 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.12    0.39 2.00e-01 2.50e+01 3.79e+00
  chirality pdb=" CA  ASP A 132 "
            pdb=" N   ASP A 132 "
            pdb=" C   ASP A 132 "
            pdb=" CB  ASP A 132 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.13    0.38 2.00e-01 2.50e+01 3.68e+00
  ... (remaining 235 not shown)

  Planarity restraints: 394
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B  87 "   -0.246 9.50e-02 1.11e+02   2.06e-01 8.08e+02
        pdb=" NE  ARG B  87 "   -0.105 2.00e-02 2.50e+03
        pdb=" CZ  ARG B  87 "   -0.122 2.00e-02 2.50e+03
        pdb=" NH1 ARG B  87 "   -0.118 2.00e-02 2.50e+03
        pdb=" NH2 ARG B  87 "   -0.228 2.00e-02 2.50e+03
        pdb="HH11 ARG B  87 "    0.276 2.00e-02 2.50e+03
        pdb="HH12 ARG B  87 "   -0.004 2.00e-02 2.50e+03
        pdb="HH21 ARG B  87 "    0.384 2.00e-02 2.50e+03
        pdb="HH22 ARG B  87 "   -0.074 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 125 "   -0.061 9.50e-02 1.11e+02   1.12e-01 2.74e+02
        pdb=" NE  ARG A 125 "   -0.017 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 125 "   -0.060 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 125 "   -0.079 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 125 "   -0.157 2.00e-02 2.50e+03
        pdb="HH11 ARG A 125 "    0.183 2.00e-02 2.50e+03
        pdb="HH12 ARG A 125 "   -0.104 2.00e-02 2.50e+03
        pdb="HH21 ARG A 125 "    0.086 2.00e-02 2.50e+03
        pdb="HH22 ARG A 125 "    0.151 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 125 "   -0.430 9.50e-02 1.11e+02   1.73e-01 2.32e+02
        pdb=" NE  ARG B 125 "   -0.053 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 125 "    0.060 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 125 "    0.143 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 125 "    0.180 2.00e-02 2.50e+03
        pdb="HH11 ARG B 125 "   -0.056 2.00e-02 2.50e+03
        pdb="HH12 ARG B 125 "   -0.076 2.00e-02 2.50e+03
        pdb="HH21 ARG B 125 "   -0.071 2.00e-02 2.50e+03
        pdb="HH22 ARG B 125 "   -0.108 2.00e-02 2.50e+03
  ... (remaining 391 not shown)

  Histogram of nonbonded interaction distances:
        1.12 -     1.82: 22
        1.82 -     2.51: 2289
        2.51 -     3.21: 9441
        3.21 -     3.90: 12112
        3.90 -     4.60: 18739
  Nonbonded interactions: 42603
  Sorted by model distance:
  nonbonded pdb="HH22 ARG B  94 "
            pdb=" HB2 ASP B 132 "
     model   vdw sym.op.
     1.120 2.170 -y+1,x-y,z+1/3
  nonbonded pdb="HH22 ARG A  94 "
            pdb=" HB3 ASP A 132 "
     model   vdw sym.op.
     1.359 2.170 -x+y+1,-x+1,z-1/3
  nonbonded pdb="HD22 LEU A  71 "
            pdb=" OE2 GLU B  72 "
     model   vdw sym.op.
     1.418 2.570 x-y,-y,-z+2/3
  nonbonded pdb="HH22 ARG B  89 "
            pdb=" HG3 GLU B 154 "
     model   vdw sym.op.
     1.538 2.170 x-y,-y,-z+2/3
  nonbonded pdb="HH22 ARG B  94 "
            pdb=" HB3 ASP B 132 "
     model   vdw sym.op.
     1.602 2.170 -y+1,x-y,z+1/3
  ... (remaining 42598 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       4     15.96       2
   O     257      7.97       2
   N     229      6.97       2
   C     865      5.97       2
   H    1476      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: 0.2273 Rf: 0.2591 Rf-Rw: 0.0317 bond: 0.008 angle: 1.71 clash: 0.0 rota: 5.06 rama: f: 96.43 o: 0.60 Z: -2.33 cb: 1.88 shift start/prev: 0.002 0.002 
Optimal weight search:
Data weight (initial): 70.49317308915587
r_work: 0.22733 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22567 shift mean:   0.003 shift max:   0.200 2
r_work: 0.22567 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22572 shift mean:   0.000 shift max:   0.014 4
r_work: 0.22571 shift mean:   0.000 shift max:   0.009 5
r_work: 0.22564 shift mean:   0.000 shift max:   0.010 6
r_work: 0.22551 shift mean:   0.000 shift max:   0.013 7
r_work: 0.22534 shift mean:   0.000 shift max:   0.016 8
r_work: 0.22515 shift mean:   0.000 shift max:   0.017 9
r_work: 0.22495 shift mean:   0.000 shift max:   0.017 10
r_work: 0.22470 shift mean:   0.001 shift max:   0.018 11
r_work: 0.22440 shift mean:   0.001 shift max:   0.021 12
r_work: 0.22401 shift mean:   0.001 shift max:   0.026 13
r_work: 0.22349 shift mean:   0.001 shift max:   0.034 14
r_work: 0.22273 shift mean:   0.002 shift max:   0.047 15
r_work: 0.22135 shift mean:   0.004 shift max:   0.091 16
r_work: 0.22062 shift mean:   0.002 shift max:   0.048 17
r_work: 0.21987 shift mean:   0.002 shift max:   0.053 18
r_work: 0.21883 shift mean:   0.003 shift max:   0.067 19
r_work: 0.21816 shift mean:   0.002 shift max:   0.047 20
r_work: 0.21751 shift mean:   0.002 shift max:   0.043 21
r_work: 0.21666 shift mean:   0.003 shift max:   0.055 22
r_work: 0.21603 shift mean:   0.002 shift max:   0.041 23
r_work: 0.21534 shift mean:   0.002 shift max:   0.042 24
r_work: 0.21460 shift mean:   0.003 shift max:   0.047 25
r_work: 0.21393 shift mean:   0.003 shift max:   0.041 26
r_work: 0.21310 shift mean:   0.003 shift max:   0.052 27
r_work: 0.21247 shift mean:   0.003 shift max:   0.037 28
r_work: 0.21170 shift mean:   0.003 shift max:   0.046 29
r_work: 0.21111 shift mean:   0.003 shift max:   0.036 30
r_work: 0.21052 shift mean:   0.003 shift max:   0.039 31
r_work: 0.20987 shift mean:   0.003 shift max:   0.040 32
r_work: 0.20931 shift mean:   0.003 shift max:   0.035 33
r_work: 0.20869 shift mean:   0.004 shift max:   0.042 34
r_work: 0.20816 shift mean:   0.003 shift max:   0.034 35
r_work: 0.20762 shift mean:   0.003 shift max:   0.036 36
r_work: 0.20712 shift mean:   0.003 shift max:   0.032 37
r_work: 0.20662 shift mean:   0.003 shift max:   0.035 38
r_work: 0.20619 shift mean:   0.003 shift max:   0.028 39
r_work: 0.20574 shift mean:   0.003 shift max:   0.030 40
r_work: 0.20530 shift mean:   0.003 shift max:   0.028 41
r_work: 0.20490 shift mean:   0.003 shift max:   0.028 42
r_work: 0.20450 shift mean:   0.003 shift max:   0.025 43
r_work: 0.20412 shift mean:   0.003 shift max:   0.025 44
r_work: 0.20376 shift mean:   0.003 shift max:   0.022 45
r_work: 0.20339 shift mean:   0.003 shift max:   0.021 46
r_work: 0.20304 shift mean:   0.003 shift max:   0.021 47
r_work: 0.20269 shift mean:   0.003 shift max:   0.021 48
r_work: 0.20235 shift mean:   0.003 shift max:   0.020 49
r_work: 0.20198 shift mean:   0.003 shift max:   0.027 50
r_work: 0.20170 shift mean:   0.003 shift max:   0.021 51
r_work: 0.20135 shift mean:   0.003 shift max:   0.028 52
r_work: 0.20107 shift mean:   0.003 shift max:   0.026 53
r_work: 0.20072 shift mean:   0.003 shift max:   0.030 54
r_work: 0.20044 shift mean:   0.003 shift max:   0.032 55
r_work: 0.20009 shift mean:   0.003 shift max:   0.032 56
r_work: 0.19980 shift mean:   0.003 shift max:   0.033 57
r_work: 0.19954 shift mean:   0.002 shift max:   0.029 58
r_work: 0.19929 shift mean:   0.002 shift max:   0.030 59
r_work: 0.19903 shift mean:   0.002 shift max:   0.027 60
r_work: 0.19882 shift mean:   0.002 shift max:   0.024 61
r_work: 0.19858 shift mean:   0.002 shift max:   0.029 62
r_work: 0.19840 shift mean:   0.002 shift max:   0.022 63
r_work: 0.19817 shift mean:   0.002 shift max:   0.025 64
r_work: 0.19795 shift mean:   0.002 shift max:   0.026 65
r_work: 0.19777 shift mean:   0.002 shift max:   0.023 66
r_work: 0.19755 shift mean:   0.002 shift max:   0.022 67
r_work: 0.19741 shift mean:   0.002 shift max:   0.017 68
r_work: 0.19724 shift mean:   0.002 shift max:   0.018 69
r_work: 0.19713 shift mean:   0.001 shift max:   0.013 70
r_work: 0.19701 shift mean:   0.001 shift max:   0.013 71
r_work: 0.19689 shift mean:   0.002 shift max:   0.012 72
r_work: 0.19680 shift mean:   0.001 shift max:   0.010 73
r_work: 0.19670 shift mean:   0.002 shift max:   0.013 74
r_work: 0.19662 shift mean:   0.001 shift max:   0.010 75
r_work: 0.19652 shift mean:   0.001 shift max:   0.013 76
r_work: 0.19644 shift mean:   0.001 shift max:   0.013 77
r_work: 0.19635 shift mean:   0.001 shift max:   0.013 78
r_work: 0.19626 shift mean:   0.002 shift max:   0.015 79
r_work: 0.19619 shift mean:   0.001 shift max:   0.012 80
r_work: 0.19611 shift mean:   0.002 shift max:   0.015 81
r_work: 0.19605 shift mean:   0.001 shift max:   0.011 82
r_work: 0.19598 shift mean:   0.001 shift max:   0.012 83
r_work: 0.19592 shift mean:   0.001 shift max:   0.015 84
r_work: 0.19587 shift mean:   0.001 shift max:   0.011 85
r_work: 0.19581 shift mean:   0.001 shift max:   0.014 86
r_work: 0.19575 shift mean:   0.001 shift max:   0.010 87
r_work: 0.19572 shift mean:   0.001 shift max:   0.012 88
r_work: 0.19567 shift mean:   0.001 shift max:   0.011 89
r_work: 0.19562 shift mean:   0.001 shift max:   0.010 90
r_work: 0.19560 shift mean:   0.001 shift max:   0.012 91
r_work: 0.19558 shift mean:   0.001 shift max:   0.009 92
r_work: 0.19553 shift mean:   0.001 shift max:   0.010 93
r_work: 0.19548 shift mean:   0.001 shift max:   0.008 94
r_work: 0.19545 shift mean:   0.001 shift max:   0.009 95
r_work: 0.19544 shift mean:   0.001 shift max:   0.008 96
r_work: 0.19539 shift mean:   0.001 shift max:   0.008 97
r_work: 0.19536 shift mean:   0.001 shift max:   0.009 98
r_work: 0.19533 shift mean:   0.001 shift max:   0.008 99
r_work: 0.19529 shift mean:   0.001 shift max:   0.009 100
r_work: 0.19529 shift mean:   0.001 shift max:   0.009 101
r_work: 0.19525 shift mean:   0.001 shift max:   0.010 102
0: Rw: 0.1952 Rf: 0.2446 Rf-Rw: 0.0494 bond: 0.009 angle: 1.75 clash: 1.1 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.58 cb: 1.88 shift start/prev: 0.145 0.144 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.1952 Rf: 0.2446 Rf-Rw: 0.0494 bond: 0.009 angle: 1.75 clash: 1.1 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.58 cb: 1.88 shift start/prev: 0.145 0.144 rws(prev):  1.000 rws:  1.500 n_fev: 102 (NEXT)
r_work: 0.22733 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22611 shift mean:   0.003 shift max:   0.200 2
r_work: 0.22611 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22616 shift mean:   0.000 shift max:   0.014 4
r_work: 0.22615 shift mean:   0.000 shift max:   0.009 5
r_work: 0.22610 shift mean:   0.000 shift max:   0.009 6
r_work: 0.22599 shift mean:   0.000 shift max:   0.012 7
r_work: 0.22587 shift mean:   0.000 shift max:   0.016 8
r_work: 0.22572 shift mean:   0.000 shift max:   0.016 9
r_work: 0.22558 shift mean:   0.000 shift max:   0.017 10
r_work: 0.22541 shift mean:   0.000 shift max:   0.017 11
r_work: 0.22524 shift mean:   0.000 shift max:   0.019 12
r_work: 0.22498 shift mean:   0.001 shift max:   0.024 13
r_work: 0.22462 shift mean:   0.001 shift max:   0.031 14
r_work: 0.22412 shift mean:   0.001 shift max:   0.042 15
r_work: 0.22326 shift mean:   0.002 shift max:   0.073 16
r_work: 0.22274 shift mean:   0.001 shift max:   0.048 17
r_work: 0.22215 shift mean:   0.002 shift max:   0.054 18
r_work: 0.22140 shift mean:   0.002 shift max:   0.073 19
r_work: 0.22087 shift mean:   0.002 shift max:   0.050 20
r_work: 0.22033 shift mean:   0.002 shift max:   0.052 21
r_work: 0.21977 shift mean:   0.002 shift max:   0.051 22
r_work: 0.21931 shift mean:   0.002 shift max:   0.043 23
r_work: 0.21867 shift mean:   0.003 shift max:   0.054 24
r_work: 0.21829 shift mean:   0.001 shift max:   0.033 25
r_work: 0.21783 shift mean:   0.002 shift max:   0.040 26
r_work: 0.21719 shift mean:   0.003 shift max:   0.055 27
r_work: 0.21675 shift mean:   0.002 shift max:   0.039 28
r_work: 0.21625 shift mean:   0.002 shift max:   0.042 29
r_work: 0.21580 shift mean:   0.002 shift max:   0.038 30
r_work: 0.21535 shift mean:   0.002 shift max:   0.037 31
r_work: 0.21482 shift mean:   0.003 shift max:   0.045 32
r_work: 0.21445 shift mean:   0.002 shift max:   0.032 33
r_work: 0.21402 shift mean:   0.003 shift max:   0.040 34
r_work: 0.21365 shift mean:   0.002 shift max:   0.031 35
r_work: 0.21331 shift mean:   0.002 shift max:   0.032 36
r_work: 0.21293 shift mean:   0.002 shift max:   0.033 37
r_work: 0.21258 shift mean:   0.002 shift max:   0.030 38
r_work: 0.21216 shift mean:   0.003 shift max:   0.036 39
r_work: 0.21182 shift mean:   0.002 shift max:   0.029 40
r_work: 0.21145 shift mean:   0.002 shift max:   0.031 41
r_work: 0.21112 shift mean:   0.002 shift max:   0.027 42
r_work: 0.21077 shift mean:   0.002 shift max:   0.028 43
r_work: 0.21048 shift mean:   0.002 shift max:   0.023 44
r_work: 0.21015 shift mean:   0.002 shift max:   0.024 45
r_work: 0.20982 shift mean:   0.002 shift max:   0.022 46
r_work: 0.20952 shift mean:   0.002 shift max:   0.022 47
r_work: 0.20921 shift mean:   0.002 shift max:   0.021 48
r_work: 0.20889 shift mean:   0.003 shift max:   0.022 49
r_work: 0.20858 shift mean:   0.003 shift max:   0.022 50
r_work: 0.20829 shift mean:   0.003 shift max:   0.021 51
r_work: 0.20800 shift mean:   0.003 shift max:   0.023 52
r_work: 0.20774 shift mean:   0.002 shift max:   0.022 53
r_work: 0.20742 shift mean:   0.003 shift max:   0.026 54
r_work: 0.20717 shift mean:   0.002 shift max:   0.024 55
r_work: 0.20689 shift mean:   0.003 shift max:   0.029 56
r_work: 0.20667 shift mean:   0.002 shift max:   0.024 57
r_work: 0.20638 shift mean:   0.002 shift max:   0.028 58
r_work: 0.20616 shift mean:   0.002 shift max:   0.024 59
r_work: 0.20592 shift mean:   0.002 shift max:   0.026 60
r_work: 0.20567 shift mean:   0.002 shift max:   0.027 61
r_work: 0.20546 shift mean:   0.002 shift max:   0.026 62
r_work: 0.20524 shift mean:   0.002 shift max:   0.025 63
r_work: 0.20499 shift mean:   0.002 shift max:   0.024 64
r_work: 0.20479 shift mean:   0.002 shift max:   0.023 65
r_work: 0.20458 shift mean:   0.002 shift max:   0.023 66
r_work: 0.20439 shift mean:   0.002 shift max:   0.020 67
r_work: 0.20421 shift mean:   0.002 shift max:   0.020 68
r_work: 0.20402 shift mean:   0.002 shift max:   0.018 69
r_work: 0.20388 shift mean:   0.002 shift max:   0.015 70
r_work: 0.20372 shift mean:   0.002 shift max:   0.017 71
r_work: 0.20358 shift mean:   0.002 shift max:   0.015 72
r_work: 0.20343 shift mean:   0.002 shift max:   0.015 73
r_work: 0.20331 shift mean:   0.001 shift max:   0.014 74
r_work: 0.20319 shift mean:   0.001 shift max:   0.014 75
r_work: 0.20310 shift mean:   0.001 shift max:   0.013 76
r_work: 0.20300 shift mean:   0.001 shift max:   0.013 77
r_work: 0.20290 shift mean:   0.001 shift max:   0.014 78
r_work: 0.20282 shift mean:   0.001 shift max:   0.012 79
r_work: 0.20273 shift mean:   0.001 shift max:   0.015 80
r_work: 0.20266 shift mean:   0.001 shift max:   0.012 81
r_work: 0.20258 shift mean:   0.001 shift max:   0.014 82
r_work: 0.20251 shift mean:   0.001 shift max:   0.012 83
r_work: 0.20244 shift mean:   0.001 shift max:   0.012 84
r_work: 0.20241 shift mean:   0.001 shift max:   0.012 85
r_work: 0.20237 shift mean:   0.001 shift max:   0.011 86
r_work: 0.20233 shift mean:   0.001 shift max:   0.012 87
r_work: 0.20231 shift mean:   0.001 shift max:   0.011 88
r_work: 0.20227 shift mean:   0.001 shift max:   0.011 89
r_work: 0.20225 shift mean:   0.001 shift max:   0.011 90
r_work: 0.20221 shift mean:   0.001 shift max:   0.010 91
r_work: 0.20219 shift mean:   0.001 shift max:   0.011 92
r_work: 0.20216 shift mean:   0.001 shift max:   0.009 93
r_work: 0.20212 shift mean:   0.001 shift max:   0.010 94
r_work: 0.20210 shift mean:   0.001 shift max:   0.009 95
r_work: 0.20209 shift mean:   0.001 shift max:   0.009 96
r_work: 0.20208 shift mean:   0.001 shift max:   0.009 97
r_work: 0.20207 shift mean:   0.001 shift max:   0.008 98
r_work: 0.20207 shift mean:   0.001 shift max:   0.009 99
r_work: 0.20208 shift mean:   0.001 shift max:   0.007 100
r_work: 0.20208 shift mean:   0.001 shift max:   0.008 101
r_work: 0.20207 shift mean:   0.001 shift max:   0.008 102
1: Rw: 0.2021 Rf: 0.2481 Rf-Rw: 0.0460 bond: 0.008 angle: 1.74 clash: 1.1 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.56 cb: 1.88 shift start/prev: 0.125 0.031 rws(prev):  1.500 rws:  1.500 n_fev: 102
1: Rw: 0.2021 Rf: 0.2481 Rf-Rw: 0.0460 bond: 0.008 angle: 1.74 clash: 1.1 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.56 cb: 1.88 shift start/prev: 0.125 0.031 rws(prev):  1.500 rws:  2.250 n_fev: 102 (NEXT)
r_work: 0.22733 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22643 shift mean:   0.002 shift max:   0.200 2
r_work: 0.22643 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22645 shift mean:   0.000 shift max:   0.014 4
r_work: 0.22645 shift mean:   0.000 shift max:   0.009 5
r_work: 0.22641 shift mean:   0.000 shift max:   0.009 6
r_work: 0.22633 shift mean:   0.000 shift max:   0.012 7
r_work: 0.22622 shift mean:   0.000 shift max:   0.015 8
r_work: 0.22611 shift mean:   0.000 shift max:   0.016 9
r_work: 0.22599 shift mean:   0.000 shift max:   0.016 10
r_work: 0.22587 shift mean:   0.000 shift max:   0.017 11
r_work: 0.22572 shift mean:   0.000 shift max:   0.018 12
r_work: 0.22555 shift mean:   0.001 shift max:   0.023 13
r_work: 0.22530 shift mean:   0.001 shift max:   0.030 14
r_work: 0.22495 shift mean:   0.001 shift max:   0.040 15
r_work: 0.22441 shift mean:   0.002 shift max:   0.067 16
r_work: 0.22401 shift mean:   0.001 shift max:   0.052 17
r_work: 0.22352 shift mean:   0.002 shift max:   0.059 18
r_work: 0.22302 shift mean:   0.002 shift max:   0.068 19
r_work: 0.22260 shift mean:   0.002 shift max:   0.055 20
r_work: 0.22212 shift mean:   0.002 shift max:   0.064 21
r_work: 0.22182 shift mean:   0.001 shift max:   0.044 22
r_work: 0.22148 shift mean:   0.002 shift max:   0.046 23
r_work: 0.22101 shift mean:   0.002 shift max:   0.057 24
r_work: 0.22079 shift mean:   0.001 shift max:   0.033 25
r_work: 0.22044 shift mean:   0.002 shift max:   0.042 26
r_work: 0.22010 shift mean:   0.002 shift max:   0.046 27
r_work: 0.21976 shift mean:   0.002 shift max:   0.041 28
r_work: 0.21935 shift mean:   0.002 shift max:   0.050 29
r_work: 0.21904 shift mean:   0.002 shift max:   0.036 30
r_work: 0.21872 shift mean:   0.002 shift max:   0.040 31
r_work: 0.21841 shift mean:   0.002 shift max:   0.035 32
r_work: 0.21813 shift mean:   0.002 shift max:   0.033 33
r_work: 0.21784 shift mean:   0.002 shift max:   0.036 34
r_work: 0.21760 shift mean:   0.002 shift max:   0.028 35
r_work: 0.21734 shift mean:   0.002 shift max:   0.034 36
r_work: 0.21712 shift mean:   0.002 shift max:   0.027 37
r_work: 0.21688 shift mean:   0.002 shift max:   0.030 38
r_work: 0.21665 shift mean:   0.002 shift max:   0.028 39
r_work: 0.21643 shift mean:   0.002 shift max:   0.027 40
r_work: 0.21618 shift mean:   0.002 shift max:   0.030 41
r_work: 0.21595 shift mean:   0.002 shift max:   0.025 42
r_work: 0.21573 shift mean:   0.002 shift max:   0.028 43
r_work: 0.21551 shift mean:   0.002 shift max:   0.022 44
r_work: 0.21529 shift mean:   0.002 shift max:   0.024 45
r_work: 0.21506 shift mean:   0.002 shift max:   0.021 46
r_work: 0.21483 shift mean:   0.002 shift max:   0.019 47
r_work: 0.21459 shift mean:   0.002 shift max:   0.022 48
r_work: 0.21439 shift mean:   0.002 shift max:   0.019 49
r_work: 0.21414 shift mean:   0.002 shift max:   0.022 50
r_work: 0.21390 shift mean:   0.002 shift max:   0.019 51
r_work: 0.21366 shift mean:   0.002 shift max:   0.021 52
r_work: 0.21343 shift mean:   0.002 shift max:   0.020 53
r_work: 0.21319 shift mean:   0.002 shift max:   0.021 54
r_work: 0.21295 shift mean:   0.002 shift max:   0.021 55
r_work: 0.21275 shift mean:   0.002 shift max:   0.019 56
r_work: 0.21252 shift mean:   0.002 shift max:   0.022 57
r_work: 0.21230 shift mean:   0.002 shift max:   0.022 58
r_work: 0.21214 shift mean:   0.002 shift max:   0.018 59
r_work: 0.21189 shift mean:   0.002 shift max:   0.022 60
r_work: 0.21172 shift mean:   0.001 shift max:   0.017 61
r_work: 0.21158 shift mean:   0.002 shift max:   0.019 62
r_work: 0.21135 shift mean:   0.002 shift max:   0.020 63
r_work: 0.21120 shift mean:   0.002 shift max:   0.019 64
r_work: 0.21102 shift mean:   0.002 shift max:   0.020 65
r_work: 0.21086 shift mean:   0.001 shift max:   0.017 66
r_work: 0.21073 shift mean:   0.002 shift max:   0.018 67
r_work: 0.21057 shift mean:   0.001 shift max:   0.014 68
r_work: 0.21045 shift mean:   0.002 shift max:   0.016 69
r_work: 0.21028 shift mean:   0.001 shift max:   0.014 70
r_work: 0.21016 shift mean:   0.001 shift max:   0.012 71
r_work: 0.21001 shift mean:   0.002 shift max:   0.014 72
r_work: 0.20990 shift mean:   0.001 shift max:   0.011 73
r_work: 0.20974 shift mean:   0.001 shift max:   0.012 74
r_work: 0.20963 shift mean:   0.002 shift max:   0.013 75
r_work: 0.20952 shift mean:   0.001 shift max:   0.012 76
r_work: 0.20941 shift mean:   0.002 shift max:   0.013 77
r_work: 0.20932 shift mean:   0.001 shift max:   0.011 78
r_work: 0.20923 shift mean:   0.001 shift max:   0.012 79
r_work: 0.20917 shift mean:   0.001 shift max:   0.011 80
r_work: 0.20907 shift mean:   0.001 shift max:   0.011 81
r_work: 0.20899 shift mean:   0.001 shift max:   0.012 82
r_work: 0.20892 shift mean:   0.001 shift max:   0.010 83
r_work: 0.20886 shift mean:   0.001 shift max:   0.012 84
r_work: 0.20880 shift mean:   0.001 shift max:   0.011 85
r_work: 0.20874 shift mean:   0.001 shift max:   0.012 86
r_work: 0.20867 shift mean:   0.001 shift max:   0.010 87
r_work: 0.20862 shift mean:   0.001 shift max:   0.010 88
r_work: 0.20858 shift mean:   0.001 shift max:   0.010 89
r_work: 0.20853 shift mean:   0.001 shift max:   0.009 90
r_work: 0.20848 shift mean:   0.001 shift max:   0.010 91
r_work: 0.20845 shift mean:   0.001 shift max:   0.007 92
r_work: 0.20840 shift mean:   0.001 shift max:   0.009 93
r_work: 0.20837 shift mean:   0.001 shift max:   0.008 94
r_work: 0.20834 shift mean:   0.001 shift max:   0.009 95
r_work: 0.20833 shift mean:   0.001 shift max:   0.009 96
r_work: 0.20829 shift mean:   0.001 shift max:   0.009 97
r_work: 0.20827 shift mean:   0.001 shift max:   0.010 98
r_work: 0.20826 shift mean:   0.001 shift max:   0.009 99
r_work: 0.20826 shift mean:   0.001 shift max:   0.010 100
r_work: 0.20822 shift mean:   0.001 shift max:   0.010 101
r_work: 0.20820 shift mean:   0.001 shift max:   0.012 102
2: Rw: 0.2082 Rf: 0.2515 Rf-Rw: 0.0433 bond: 0.008 angle: 1.73 clash: 0.4 rota: 5.06 rama: f: 95.83 o: 0.60 Z: -1.57 cb: 1.88 shift start/prev: 0.108 0.026 rws(prev):  2.250 rws:  2.250 n_fev: 102
2: Rw: 0.2082 Rf: 0.2515 Rf-Rw: 0.0433 bond: 0.008 angle: 1.73 clash: 0.4 rota: 5.06 rama: f: 95.83 o: 0.60 Z: -1.57 cb: 1.88 shift start/prev: 0.108 0.026 rws(prev):  2.250 rws:  3.375 n_fev: 102 (NEXT)
r_work: 0.22733 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22663 shift mean:   0.002 shift max:   0.200 2
r_work: 0.22663 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22665 shift mean:   0.000 shift max:   0.014 4
r_work: 0.22664 shift mean:   0.000 shift max:   0.008 5
r_work: 0.22661 shift mean:   0.000 shift max:   0.009 6
r_work: 0.22655 shift mean:   0.000 shift max:   0.012 7
r_work: 0.22647 shift mean:   0.000 shift max:   0.015 8
r_work: 0.22638 shift mean:   0.000 shift max:   0.016 9
r_work: 0.22628 shift mean:   0.000 shift max:   0.016 10
r_work: 0.22618 shift mean:   0.000 shift max:   0.016 11
r_work: 0.22605 shift mean:   0.000 shift max:   0.018 12
r_work: 0.22590 shift mean:   0.000 shift max:   0.022 13
r_work: 0.22573 shift mean:   0.001 shift max:   0.029 14
r_work: 0.22548 shift mean:   0.001 shift max:   0.039 15
r_work: 0.22511 shift mean:   0.002 shift max:   0.063 16
r_work: 0.22477 shift mean:   0.001 shift max:   0.058 17
r_work: 0.22439 shift mean:   0.002 shift max:   0.063 18
r_work: 0.22407 shift mean:   0.002 shift max:   0.064 19
r_work: 0.22377 shift mean:   0.001 shift max:   0.057 20
r_work: 0.22342 shift mean:   0.002 shift max:   0.064 21
r_work: 0.22319 shift mean:   0.001 shift max:   0.044 22
r_work: 0.22293 shift mean:   0.001 shift max:   0.048 23
r_work: 0.22268 shift mean:   0.002 shift max:   0.050 24
r_work: 0.22249 shift mean:   0.001 shift max:   0.038 25
r_work: 0.22224 shift mean:   0.002 shift max:   0.049 26
r_work: 0.22206 shift mean:   0.001 shift max:   0.036 27
r_work: 0.22189 shift mean:   0.002 shift max:   0.039 28
r_work: 0.22167 shift mean:   0.002 shift max:   0.043 29
r_work: 0.22144 shift mean:   0.002 shift max:   0.039 30
r_work: 0.22120 shift mean:   0.002 shift max:   0.044 31
r_work: 0.22103 shift mean:   0.001 shift max:   0.033 32
r_work: 0.22081 shift mean:   0.002 shift max:   0.041 33
r_work: 0.22065 shift mean:   0.001 shift max:   0.030 34
r_work: 0.22048 shift mean:   0.001 shift max:   0.031 35
r_work: 0.22029 shift mean:   0.002 shift max:   0.032 36
r_work: 0.22015 shift mean:   0.001 shift max:   0.027 37
r_work: 0.22000 shift mean:   0.002 shift max:   0.034 38
r_work: 0.21987 shift mean:   0.001 shift max:   0.024 39
r_work: 0.21973 shift mean:   0.002 shift max:   0.029 40
r_work: 0.21959 shift mean:   0.001 shift max:   0.026 41
r_work: 0.21947 shift mean:   0.001 shift max:   0.024 42
r_work: 0.21932 shift mean:   0.002 shift max:   0.028 43
r_work: 0.21918 shift mean:   0.001 shift max:   0.022 44
r_work: 0.21904 shift mean:   0.002 shift max:   0.023 45
r_work: 0.21888 shift mean:   0.001 shift max:   0.021 46
r_work: 0.21871 shift mean:   0.002 shift max:   0.021 47
r_work: 0.21855 shift mean:   0.002 shift max:   0.020 48
r_work: 0.21841 shift mean:   0.002 shift max:   0.020 49
r_work: 0.21824 shift mean:   0.002 shift max:   0.021 50
r_work: 0.21807 shift mean:   0.002 shift max:   0.020 51
r_work: 0.21789 shift mean:   0.002 shift max:   0.020 52
r_work: 0.21773 shift mean:   0.002 shift max:   0.020 53
r_work: 0.21756 shift mean:   0.002 shift max:   0.021 54
r_work: 0.21739 shift mean:   0.002 shift max:   0.020 55
r_work: 0.21721 shift mean:   0.002 shift max:   0.021 56
r_work: 0.21705 shift mean:   0.002 shift max:   0.019 57
r_work: 0.21692 shift mean:   0.002 shift max:   0.019 58
r_work: 0.21673 shift mean:   0.002 shift max:   0.018 59
r_work: 0.21660 shift mean:   0.001 shift max:   0.018 60
r_work: 0.21645 shift mean:   0.001 shift max:   0.019 61
r_work: 0.21631 shift mean:   0.001 shift max:   0.019 62
r_work: 0.21618 shift mean:   0.001 shift max:   0.018 63
r_work: 0.21604 shift mean:   0.001 shift max:   0.019 64
r_work: 0.21588 shift mean:   0.001 shift max:   0.018 65
r_work: 0.21573 shift mean:   0.002 shift max:   0.018 66
r_work: 0.21561 shift mean:   0.002 shift max:   0.018 67
r_work: 0.21547 shift mean:   0.002 shift max:   0.017 68
r_work: 0.21534 shift mean:   0.002 shift max:   0.017 69
r_work: 0.21521 shift mean:   0.001 shift max:   0.016 70
r_work: 0.21506 shift mean:   0.002 shift max:   0.016 71
r_work: 0.21493 shift mean:   0.001 shift max:   0.014 72
r_work: 0.21479 shift mean:   0.002 shift max:   0.014 73
r_work: 0.21470 shift mean:   0.001 shift max:   0.012 74
r_work: 0.21459 shift mean:   0.001 shift max:   0.012 75
r_work: 0.21449 shift mean:   0.001 shift max:   0.011 76
r_work: 0.21439 shift mean:   0.001 shift max:   0.012 77
r_work: 0.21431 shift mean:   0.001 shift max:   0.011 78
r_work: 0.21423 shift mean:   0.001 shift max:   0.012 79
r_work: 0.21415 shift mean:   0.001 shift max:   0.013 80
r_work: 0.21406 shift mean:   0.001 shift max:   0.013 81
r_work: 0.21400 shift mean:   0.001 shift max:   0.013 82
r_work: 0.21393 shift mean:   0.001 shift max:   0.013 83
r_work: 0.21387 shift mean:   0.001 shift max:   0.013 84
r_work: 0.21380 shift mean:   0.001 shift max:   0.013 85
r_work: 0.21375 shift mean:   0.001 shift max:   0.012 86
r_work: 0.21371 shift mean:   0.001 shift max:   0.011 87
r_work: 0.21366 shift mean:   0.001 shift max:   0.010 88
r_work: 0.21362 shift mean:   0.001 shift max:   0.009 89
r_work: 0.21356 shift mean:   0.001 shift max:   0.008 90
r_work: 0.21353 shift mean:   0.001 shift max:   0.008 91
r_work: 0.21350 shift mean:   0.001 shift max:   0.008 92
r_work: 0.21347 shift mean:   0.001 shift max:   0.008 93
r_work: 0.21344 shift mean:   0.001 shift max:   0.008 94
r_work: 0.21344 shift mean:   0.001 shift max:   0.008 95
r_work: 0.21341 shift mean:   0.001 shift max:   0.008 96
r_work: 0.21341 shift mean:   0.001 shift max:   0.009 97
r_work: 0.21341 shift mean:   0.001 shift max:   0.008 98
r_work: 0.21339 shift mean:   0.001 shift max:   0.010 99
r_work: 0.21338 shift mean:   0.001 shift max:   0.010 100
r_work: 0.21339 shift mean:   0.001 shift max:   0.011 101
r_work: 0.21339 shift mean:   0.001 shift max:   0.011 102
3: Rw: 0.2134 Rf: 0.2546 Rf-Rw: 0.0412 bond: 0.008 angle: 1.72 clash: 0.0 rota: 5.06 rama: f: 95.83 o: 0.60 Z: -1.58 cb: 1.88 shift start/prev: 0.097 0.021 rws(prev):  3.375 rws:  3.375 n_fev: 102
3: Rw: 0.2134 Rf: 0.2546 Rf-Rw: 0.0412 bond: 0.008 angle: 1.72 clash: 0.0 rota: 5.06 rama: f: 95.83 o: 0.60 Z: -1.58 cb: 1.88 shift start/prev: 0.097 0.021 rws(prev):  3.375 rws:  5.062 n_fev: 102 (NEXT)
r_work: 0.22733 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22676 shift mean:   0.002 shift max:   0.200 2
r_work: 0.22676 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22678 shift mean:   0.000 shift max:   0.014 4
r_work: 0.22678 shift mean:   0.000 shift max:   0.008 5
r_work: 0.22674 shift mean:   0.000 shift max:   0.009 6
r_work: 0.22669 shift mean:   0.000 shift max:   0.012 7
r_work: 0.22662 shift mean:   0.000 shift max:   0.015 8
r_work: 0.22655 shift mean:   0.000 shift max:   0.015 9
r_work: 0.22647 shift mean:   0.000 shift max:   0.016 10
r_work: 0.22638 shift mean:   0.000 shift max:   0.016 11
r_work: 0.22629 shift mean:   0.000 shift max:   0.018 12
r_work: 0.22615 shift mean:   0.000 shift max:   0.022 13
r_work: 0.22601 shift mean:   0.001 shift max:   0.029 14
r_work: 0.22581 shift mean:   0.001 shift max:   0.039 15
r_work: 0.22554 shift mean:   0.001 shift max:   0.062 16
r_work: 0.22528 shift mean:   0.001 shift max:   0.061 17
r_work: 0.22501 shift mean:   0.001 shift max:   0.063 18
r_work: 0.22476 shift mean:   0.001 shift max:   0.064 19
r_work: 0.22456 shift mean:   0.001 shift max:   0.057 20
r_work: 0.22432 shift mean:   0.002 shift max:   0.064 21
r_work: 0.22416 shift mean:   0.001 shift max:   0.045 22
r_work: 0.22398 shift mean:   0.001 shift max:   0.049 23
r_work: 0.22382 shift mean:   0.001 shift max:   0.049 24
r_work: 0.22370 shift mean:   0.001 shift max:   0.040 25
r_work: 0.22352 shift mean:   0.002 shift max:   0.050 26
r_work: 0.22341 shift mean:   0.001 shift max:   0.037 27
r_work: 0.22328 shift mean:   0.001 shift max:   0.041 28
r_work: 0.22316 shift mean:   0.001 shift max:   0.041 29
r_work: 0.22307 shift mean:   0.001 shift max:   0.040 30
r_work: 0.22295 shift mean:   0.002 shift max:   0.041 31
r_work: 0.22285 shift mean:   0.001 shift max:   0.034 32
r_work: 0.22273 shift mean:   0.002 shift max:   0.045 33
r_work: 0.22261 shift mean:   0.001 shift max:   0.030 34
r_work: 0.22252 shift mean:   0.001 shift max:   0.034 35
r_work: 0.22242 shift mean:   0.001 shift max:   0.029 36
r_work: 0.22234 shift mean:   0.001 shift max:   0.027 37
r_work: 0.22224 shift mean:   0.001 shift max:   0.033 38
r_work: 0.22217 shift mean:   0.001 shift max:   0.024 39
r_work: 0.22210 shift mean:   0.001 shift max:   0.030 40
r_work: 0.22202 shift mean:   0.001 shift max:   0.024 41
r_work: 0.22194 shift mean:   0.001 shift max:   0.023 42
r_work: 0.22185 shift mean:   0.001 shift max:   0.025 43
r_work: 0.22179 shift mean:   0.001 shift max:   0.022 44
r_work: 0.22168 shift mean:   0.001 shift max:   0.024 45
r_work: 0.22160 shift mean:   0.001 shift max:   0.021 46
r_work: 0.22152 shift mean:   0.001 shift max:   0.022 47
r_work: 0.22143 shift mean:   0.001 shift max:   0.020 48
r_work: 0.22133 shift mean:   0.001 shift max:   0.020 49
r_work: 0.22122 shift mean:   0.001 shift max:   0.020 50
r_work: 0.22109 shift mean:   0.001 shift max:   0.019 51
r_work: 0.22102 shift mean:   0.002 shift max:   0.020 52
r_work: 0.22089 shift mean:   0.001 shift max:   0.019 53
r_work: 0.22078 shift mean:   0.002 shift max:   0.020 54
r_work: 0.22068 shift mean:   0.002 shift max:   0.021 55
r_work: 0.22055 shift mean:   0.001 shift max:   0.019 56
r_work: 0.22044 shift mean:   0.002 shift max:   0.021 57
r_work: 0.22033 shift mean:   0.001 shift max:   0.019 58
r_work: 0.22021 shift mean:   0.001 shift max:   0.020 59
r_work: 0.22011 shift mean:   0.001 shift max:   0.017 60
r_work: 0.22000 shift mean:   0.001 shift max:   0.018 61
r_work: 0.21989 shift mean:   0.001 shift max:   0.015 62
r_work: 0.21977 shift mean:   0.001 shift max:   0.017 63
r_work: 0.21968 shift mean:   0.001 shift max:   0.015 64
r_work: 0.21956 shift mean:   0.001 shift max:   0.017 65
r_work: 0.21946 shift mean:   0.001 shift max:   0.016 66
r_work: 0.21937 shift mean:   0.001 shift max:   0.017 67
r_work: 0.21925 shift mean:   0.001 shift max:   0.016 68
r_work: 0.21913 shift mean:   0.002 shift max:   0.016 69
r_work: 0.21904 shift mean:   0.001 shift max:   0.015 70
r_work: 0.21894 shift mean:   0.001 shift max:   0.015 71
r_work: 0.21885 shift mean:   0.001 shift max:   0.014 72
r_work: 0.21878 shift mean:   0.001 shift max:   0.013 73
r_work: 0.21871 shift mean:   0.001 shift max:   0.012 74
r_work: 0.21863 shift mean:   0.001 shift max:   0.012 75
r_work: 0.21856 shift mean:   0.001 shift max:   0.012 76
r_work: 0.21848 shift mean:   0.001 shift max:   0.013 77
r_work: 0.21844 shift mean:   0.001 shift max:   0.011 78
r_work: 0.21837 shift mean:   0.001 shift max:   0.012 79
r_work: 0.21833 shift mean:   0.001 shift max:   0.012 80
r_work: 0.21826 shift mean:   0.001 shift max:   0.013 81
r_work: 0.21822 shift mean:   0.001 shift max:   0.013 82
r_work: 0.21817 shift mean:   0.001 shift max:   0.013 83
r_work: 0.21813 shift mean:   0.001 shift max:   0.014 84
r_work: 0.21806 shift mean:   0.001 shift max:   0.013 85
r_work: 0.21802 shift mean:   0.001 shift max:   0.013 86
r_work: 0.21799 shift mean:   0.001 shift max:   0.012 87
r_work: 0.21797 shift mean:   0.001 shift max:   0.011 88
r_work: 0.21794 shift mean:   0.001 shift max:   0.011 89
r_work: 0.21792 shift mean:   0.001 shift max:   0.010 90
r_work: 0.21789 shift mean:   0.001 shift max:   0.010 91
r_work: 0.21787 shift mean:   0.001 shift max:   0.009 92
r_work: 0.21787 shift mean:   0.001 shift max:   0.010 93
r_work: 0.21784 shift mean:   0.001 shift max:   0.010 94
r_work: 0.21783 shift mean:   0.001 shift max:   0.010 95
r_work: 0.21781 shift mean:   0.001 shift max:   0.010 96
r_work: 0.21781 shift mean:   0.001 shift max:   0.010 97
r_work: 0.21781 shift mean:   0.001 shift max:   0.010 98
r_work: 0.21782 shift mean:   0.001 shift max:   0.011 99
r_work: 0.21785 shift mean:   0.001 shift max:   0.010 100
r_work: 0.21785 shift mean:   0.001 shift max:   0.012 101
r_work: 0.21788 shift mean:   0.001 shift max:   0.011 102
4: Rw: 0.2179 Rf: 0.2569 Rf-Rw: 0.0390 bond: 0.008 angle: 1.72 clash: 0.0 rota: 5.06 rama: f: 96.43 o: 0.60 Z: -1.62 cb: 1.88 shift start/prev: 0.091 0.016 rws(prev):  5.062 rws:  5.062 n_fev: 102
4: Rw: 0.2179 Rf: 0.2569 Rf-Rw: 0.0390 bond: 0.008 angle: 1.72 clash: 0.0 rota: 5.06 rama: f: 96.43 o: 0.60 Z: -1.62 cb: 1.88 shift start/prev: 0.091 0.016 rws(prev):  5.062 rws:  7.594 n_fev: 102 (NEXT)
Bond rmsd stalled. Stopping weight search.
Weight search yields no result. Using last result.
Taking result with Rwork, Rfree: 0.2179 0.2569
Best Rwork, Rfree (at refinement start): 0.2174 0.2548
At refinement start
 Rw: 0.2174 Rf: 0.2548 Rf-Rw: 0.0374 bond: 0.008 angle: 1.72 clash: 0.0 rota: 5.06 rama: f: 96.43 o: 0.60 Z: -1.62 cb: 1.88 shift start/prev: 0.091 0.000 
Refinement:
r_work: 0.21741 shift mean:   0.000 shift max:   0.000 1
r_work: 0.21875 shift mean:   0.009 shift max:   0.200 2
r_work: 0.21750 shift mean:   0.008 shift max:   0.187 3
r_work: 0.21748 shift mean:   0.000 shift max:   0.002 4
r_work: 0.21748 shift mean:   0.000 shift max:   0.002 5
r_work: 0.21748 shift mean:   0.000 shift max:   0.001 6
r_work: 0.21748 shift mean:   0.000 shift max:   0.001 7
r_work: 0.21749 shift mean:   0.000 shift max:   0.001 8
r_work: 0.21749 shift mean:   0.000 shift max:   0.001 9
r_work: 0.21750 shift mean:   0.000 shift max:   0.001 10
r_work: 0.21750 shift mean:   0.000 shift max:   0.001 11
r_work: 0.21751 shift mean:   0.000 shift max:   0.001 12
r_work: 0.21752 shift mean:   0.000 shift max:   0.001 13
r_work: 0.21753 shift mean:   0.000 shift max:   0.001 14
r_work: 0.21755 shift mean:   0.000 shift max:   0.001 15
r_work: 0.21759 shift mean:   0.000 shift max:   0.002 16
r_work: 0.21763 shift mean:   0.000 shift max:   0.003 17
r_work: 0.21770 shift mean:   0.000 shift max:   0.005 18
r_work: 0.21781 shift mean:   0.001 shift max:   0.009 19
r_work: 0.21787 shift mean:   0.000 shift max:   0.005 20
r_work: 0.21793 shift mean:   0.000 shift max:   0.005 21
r_work: 0.21800 shift mean:   0.000 shift max:   0.007 22
r_work: 0.21807 shift mean:   0.000 shift max:   0.006 23
r_work: 0.21812 shift mean:   0.000 shift max:   0.006 24
r_work: 0.21819 shift mean:   0.001 shift max:   0.007 25
r_work: 0.21827 shift mean:   0.001 shift max:   0.007 26
r_work: 0.21835 shift mean:   0.001 shift max:   0.008 27
r_work: 0.21844 shift mean:   0.001 shift max:   0.009 28
r_work: 0.21854 shift mean:   0.001 shift max:   0.012 29
r_work: 0.21864 shift mean:   0.001 shift max:   0.011 30
r_work: 0.21878 shift mean:   0.001 shift max:   0.014 31
r_work: 0.21889 shift mean:   0.001 shift max:   0.011 32
r_work: 0.21901 shift mean:   0.001 shift max:   0.014 33
r_work: 0.21916 shift mean:   0.001 shift max:   0.018 34
r_work: 0.21935 shift mean:   0.001 shift max:   0.018 35
r_work: 0.21951 shift mean:   0.001 shift max:   0.021 36
r_work: 0.21967 shift mean:   0.001 shift max:   0.021 37
r_work: 0.21986 shift mean:   0.002 shift max:   0.024 38
r_work: 0.22008 shift mean:   0.002 shift max:   0.030 39
r_work: 0.22028 shift mean:   0.002 shift max:   0.025 40
r_work: 0.22059 shift mean:   0.003 shift max:   0.045 41
r_work: 0.22084 shift mean:   0.002 shift max:   0.032 42
r_work: 0.22123 shift mean:   0.003 shift max:   0.056 43
r_work: 0.22160 shift mean:   0.003 shift max:   0.055 44
r_work: 0.22212 shift mean:   0.004 shift max:   0.077 45
r_work: 0.22270 shift mean:   0.004 shift max:   0.081 46
r_work: 0.22297 shift mean:   0.002 shift max:   0.041 47
r_work: 0.22326 shift mean:   0.002 shift max:   0.043 48
r_work: 0.22344 shift mean:   0.002 shift max:   0.035 49
r_work: 0.22359 shift mean:   0.001 shift max:   0.025 50
r_work: 0.22371 shift mean:   0.001 shift max:   0.024 51
r_work: 0.22382 shift mean:   0.001 shift max:   0.025 52
0: Rw: 0.2238 Rf: 0.2578 Rf-Rw: 0.0340 bond: 0.008 angle: 1.71 clash: 0.0 rota: 5.06 rama: f: 96.43 o: 1.19 Z: -1.71 cb: 1.88 shift start/prev: 0.123 0.047 n_fev: 52
r_work: 0.22382 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22363 shift mean:   0.011 shift max:   0.186 2
r_work: 0.22379 shift mean:   0.010 shift max:   0.171 3
r_work: 0.22380 shift mean:   0.000 shift max:   0.003 4
r_work: 0.22380 shift mean:   0.000 shift max:   0.002 5
r_work: 0.22380 shift mean:   0.000 shift max:   0.002 6
r_work: 0.22379 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22379 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22379 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22379 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22379 shift mean:   0.000 shift max:   0.001 11
r_work: 0.22378 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22378 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22377 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22377 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22377 shift mean:   0.000 shift max:   0.002 16
r_work: 0.22376 shift mean:   0.000 shift max:   0.002 17
r_work: 0.22375 shift mean:   0.000 shift max:   0.004 18
r_work: 0.22371 shift mean:   0.000 shift max:   0.005 19
r_work: 0.22367 shift mean:   0.001 shift max:   0.008 20
r_work: 0.22362 shift mean:   0.001 shift max:   0.012 21
r_work: 0.22359 shift mean:   0.001 shift max:   0.008 22
r_work: 0.22356 shift mean:   0.001 shift max:   0.007 23
r_work: 0.22353 shift mean:   0.001 shift max:   0.008 24
r_work: 0.22353 shift mean:   0.000 shift max:   0.006 25
r_work: 0.22350 shift mean:   0.000 shift max:   0.006 26
r_work: 0.22346 shift mean:   0.001 shift max:   0.008 27
r_work: 0.22344 shift mean:   0.001 shift max:   0.006 28
r_work: 0.22341 shift mean:   0.001 shift max:   0.008 29
r_work: 0.22336 shift mean:   0.001 shift max:   0.011 30
r_work: 0.22332 shift mean:   0.001 shift max:   0.011 31
r_work: 0.22327 shift mean:   0.001 shift max:   0.014 32
r_work: 0.22323 shift mean:   0.001 shift max:   0.013 33
r_work: 0.22317 shift mean:   0.001 shift max:   0.015 34
r_work: 0.22315 shift mean:   0.001 shift max:   0.013 35
r_work: 0.22311 shift mean:   0.001 shift max:   0.016 36
r_work: 0.22306 shift mean:   0.001 shift max:   0.010 37
r_work: 0.22304 shift mean:   0.001 shift max:   0.012 38
r_work: 0.22301 shift mean:   0.001 shift max:   0.012 39
r_work: 0.22300 shift mean:   0.001 shift max:   0.012 40
r_work: 0.22298 shift mean:   0.001 shift max:   0.011 41
r_work: 0.22296 shift mean:   0.001 shift max:   0.010 42
r_work: 0.22294 shift mean:   0.001 shift max:   0.010 43
r_work: 0.22294 shift mean:   0.001 shift max:   0.007 44
r_work: 0.22294 shift mean:   0.001 shift max:   0.009 45
r_work: 0.22293 shift mean:   0.001 shift max:   0.007 46
r_work: 0.22294 shift mean:   0.001 shift max:   0.006 47
r_work: 0.22295 shift mean:   0.001 shift max:   0.007 48
r_work: 0.22296 shift mean:   0.000 shift max:   0.005 49
r_work: 0.22299 shift mean:   0.001 shift max:   0.006 50
r_work: 0.22304 shift mean:   0.001 shift max:   0.009 51
r_work: 0.22308 shift mean:   0.001 shift max:   0.010 52
1: Rw: 0.2231 Rf: 0.2584 Rf-Rw: 0.0353 bond: 0.008 angle: 1.71 clash: 0.4 rota: 5.06 rama: f: 95.83 o: 0.60 Z: -1.67 cb: 1.88 shift start/prev: 0.134 0.021 n_fev: 52
r_work: 0.22308 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22383 shift mean:   0.009 shift max:   0.200 2
r_work: 0.22312 shift mean:   0.008 shift max:   0.192 3
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 4
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22311 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22312 shift mean:   0.000 shift max:   0.000 10
r_work: 0.22312 shift mean:   0.000 shift max:   0.000 11
r_work: 0.22312 shift mean:   0.000 shift max:   0.000 12
r_work: 0.22312 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22313 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22314 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22315 shift mean:   0.000 shift max:   0.001 16
r_work: 0.22315 shift mean:   0.000 shift max:   0.002 17
r_work: 0.22318 shift mean:   0.000 shift max:   0.003 18
r_work: 0.22324 shift mean:   0.000 shift max:   0.005 19
r_work: 0.22333 shift mean:   0.001 shift max:   0.008 20
r_work: 0.22334 shift mean:   0.000 shift max:   0.003 21
r_work: 0.22337 shift mean:   0.000 shift max:   0.003 22
r_work: 0.22339 shift mean:   0.000 shift max:   0.003 23
r_work: 0.22341 shift mean:   0.000 shift max:   0.003 24
r_work: 0.22345 shift mean:   0.000 shift max:   0.003 25
r_work: 0.22348 shift mean:   0.000 shift max:   0.003 26
r_work: 0.22351 shift mean:   0.000 shift max:   0.003 27
r_work: 0.22355 shift mean:   0.000 shift max:   0.004 28
r_work: 0.22360 shift mean:   0.001 shift max:   0.005 29
r_work: 0.22367 shift mean:   0.001 shift max:   0.005 30
r_work: 0.22373 shift mean:   0.001 shift max:   0.007 31
r_work: 0.22379 shift mean:   0.001 shift max:   0.007 32
r_work: 0.22387 shift mean:   0.001 shift max:   0.008 33
r_work: 0.22396 shift mean:   0.001 shift max:   0.010 34
r_work: 0.22405 shift mean:   0.001 shift max:   0.011 35
r_work: 0.22416 shift mean:   0.001 shift max:   0.013 36
r_work: 0.22427 shift mean:   0.001 shift max:   0.011 37
r_work: 0.22440 shift mean:   0.001 shift max:   0.016 38
r_work: 0.22453 shift mean:   0.001 shift max:   0.012 39
r_work: 0.22467 shift mean:   0.001 shift max:   0.015 40
r_work: 0.22479 shift mean:   0.001 shift max:   0.014 41
r_work: 0.22490 shift mean:   0.001 shift max:   0.014 42
r_work: 0.22502 shift mean:   0.001 shift max:   0.015 43
r_work: 0.22513 shift mean:   0.001 shift max:   0.014 44
r_work: 0.22522 shift mean:   0.001 shift max:   0.013 45
r_work: 0.22532 shift mean:   0.001 shift max:   0.013 46
r_work: 0.22544 shift mean:   0.001 shift max:   0.012 47
r_work: 0.22553 shift mean:   0.001 shift max:   0.013 48
r_work: 0.22561 shift mean:   0.001 shift max:   0.011 49
r_work: 0.22569 shift mean:   0.001 shift max:   0.014 50
r_work: 0.22580 shift mean:   0.001 shift max:   0.012 51
r_work: 0.22590 shift mean:   0.001 shift max:   0.016 52
2: Rw: 0.2259 Rf: 0.2586 Rf-Rw: 0.0327 bond: 0.008 angle: 1.71 clash: 0.0 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.81 cb: 1.88 shift start/prev: 0.154 0.027 n_fev: 52
r_work: 0.22590 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22585 shift mean:   0.009 shift max:   0.200 2
r_work: 0.22589 shift mean:   0.009 shift max:   0.189 3
r_work: 0.22589 shift mean:   0.000 shift max:   0.002 4
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 9
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 10
r_work: 0.22588 shift mean:   0.000 shift max:   0.000 11
r_work: 0.22588 shift mean:   0.000 shift max:   0.000 12
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22589 shift mean:   0.000 shift max:   0.001 16
r_work: 0.22589 shift mean:   0.000 shift max:   0.002 17
r_work: 0.22589 shift mean:   0.000 shift max:   0.003 18
r_work: 0.22589 shift mean:   0.000 shift max:   0.004 19
r_work: 0.22587 shift mean:   0.000 shift max:   0.006 20
r_work: 0.22586 shift mean:   0.001 shift max:   0.011 21
r_work: 0.22586 shift mean:   0.000 shift max:   0.004 22
r_work: 0.22585 shift mean:   0.000 shift max:   0.004 23
r_work: 0.22585 shift mean:   0.000 shift max:   0.003 24
r_work: 0.22584 shift mean:   0.000 shift max:   0.003 25
r_work: 0.22584 shift mean:   0.000 shift max:   0.004 26
r_work: 0.22584 shift mean:   0.000 shift max:   0.004 27
r_work: 0.22584 shift mean:   0.000 shift max:   0.004 28
r_work: 0.22583 shift mean:   0.000 shift max:   0.005 29
r_work: 0.22583 shift mean:   0.000 shift max:   0.007 30
r_work: 0.22582 shift mean:   0.000 shift max:   0.006 31
r_work: 0.22583 shift mean:   0.001 shift max:   0.008 32
r_work: 0.22582 shift mean:   0.000 shift max:   0.007 33
r_work: 0.22582 shift mean:   0.001 shift max:   0.008 34
r_work: 0.22582 shift mean:   0.001 shift max:   0.009 35
r_work: 0.22583 shift mean:   0.001 shift max:   0.009 36
r_work: 0.22581 shift mean:   0.001 shift max:   0.010 37
r_work: 0.22582 shift mean:   0.001 shift max:   0.008 38
r_work: 0.22582 shift mean:   0.001 shift max:   0.009 39
r_work: 0.22583 shift mean:   0.001 shift max:   0.007 40
r_work: 0.22582 shift mean:   0.001 shift max:   0.006 41
r_work: 0.22583 shift mean:   0.001 shift max:   0.006 42
r_work: 0.22583 shift mean:   0.000 shift max:   0.005 43
r_work: 0.22585 shift mean:   0.000 shift max:   0.005 44
r_work: 0.22587 shift mean:   0.000 shift max:   0.004 45
r_work: 0.22589 shift mean:   0.000 shift max:   0.005 46
r_work: 0.22589 shift mean:   0.000 shift max:   0.006 47
r_work: 0.22590 shift mean:   0.000 shift max:   0.006 48
r_work: 0.22592 shift mean:   0.001 shift max:   0.006 49
r_work: 0.22595 shift mean:   0.001 shift max:   0.007 50
r_work: 0.22599 shift mean:   0.001 shift max:   0.008 51
r_work: 0.22604 shift mean:   0.001 shift max:   0.011 52
3: Rw: 0.2260 Rf: 0.2595 Rf-Rw: 0.0334 bond: 0.008 angle: 1.70 clash: 0.4 rota: 5.06 rama: f: 95.83 o: 1.19 Z: -1.81 cb: 1.88 shift start/prev: 0.162 0.015 n_fev: 52
r_work: 0.22604 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22647 shift mean:   0.008 shift max:   0.200 2
r_work: 0.22605 shift mean:   0.007 shift max:   0.193 3
r_work: 0.22605 shift mean:   0.000 shift max:   0.001 4
r_work: 0.22605 shift mean:   0.000 shift max:   0.001 5
r_work: 0.22606 shift mean:   0.000 shift max:   0.001 6
r_work: 0.22606 shift mean:   0.000 shift max:   0.001 7
r_work: 0.22606 shift mean:   0.000 shift max:   0.001 8
r_work: 0.22605 shift mean:   0.000 shift max:   0.000 9
r_work: 0.22606 shift mean:   0.000 shift max:   0.000 10
r_work: 0.22606 shift mean:   0.000 shift max:   0.000 11
r_work: 0.22606 shift mean:   0.000 shift max:   0.001 12
r_work: 0.22607 shift mean:   0.000 shift max:   0.001 13
r_work: 0.22608 shift mean:   0.000 shift max:   0.001 14
r_work: 0.22608 shift mean:   0.000 shift max:   0.001 15
r_work: 0.22609 shift mean:   0.000 shift max:   0.002 16
r_work: 0.22610 shift mean:   0.000 shift max:   0.003 17
r_work: 0.22614 shift mean:   0.000 shift max:   0.004 18
r_work: 0.22619 shift mean:   0.000 shift max:   0.007 19
r_work: 0.22620 shift mean:   0.000 shift max:   0.003 20
r_work: 0.22622 shift mean:   0.000 shift max:   0.002 21
r_work: 0.22625 shift mean:   0.000 shift max:   0.002 22
r_work: 0.22627 shift mean:   0.000 shift max:   0.002 23
r_work: 0.22630 shift mean:   0.000 shift max:   0.003 24
r_work: 0.22632 shift mean:   0.000 shift max:   0.003 25
r_work: 0.22635 shift mean:   0.000 shift max:   0.003 26
r_work: 0.22639 shift mean:   0.000 shift max:   0.005 27
r_work: 0.22642 shift mean:   0.000 shift max:   0.005 28
r_work: 0.22646 shift mean:   0.000 shift max:   0.006 29
r_work: 0.22650 shift mean:   0.001 shift max:   0.008 30
r_work: 0.22657 shift mean:   0.001 shift max:   0.009 31
r_work: 0.22663 shift mean:   0.001 shift max:   0.009 32
r_work: 0.22671 shift mean:   0.001 shift max:   0.013 33
r_work: 0.22680 shift mean:   0.001 shift max:   0.012 34
r_work: 0.22688 shift mean:   0.001 shift max:   0.016 35
r_work: 0.22698 shift mean:   0.001 shift max:   0.018 36
r_work: 0.22709 shift mean:   0.001 shift max:   0.018 37
r_work: 0.22722 shift mean:   0.001 shift max:   0.024 38
r_work: 0.22732 shift mean:   0.001 shift max:   0.018 39
r_work: 0.22746 shift mean:   0.001 shift max:   0.025 40
r_work: 0.22758 shift mean:   0.001 shift max:   0.018 41
r_work: 0.22769 shift mean:   0.001 shift max:   0.021 42
r_work: 0.22781 shift mean:   0.001 shift max:   0.020 43
r_work: 0.22791 shift mean:   0.001 shift max:   0.018 44
r_work: 0.22802 shift mean:   0.001 shift max:   0.019 45
r_work: 0.22812 shift mean:   0.001 shift max:   0.017 46
r_work: 0.22820 shift mean:   0.001 shift max:   0.018 47
r_work: 0.22828 shift mean:   0.001 shift max:   0.016 48
r_work: 0.22839 shift mean:   0.001 shift max:   0.019 49
r_work: 0.22847 shift mean:   0.001 shift max:   0.018 50
r_work: 0.22858 shift mean:   0.001 shift max:   0.022 51
r_work: 0.22871 shift mean:   0.001 shift max:   0.026 52
4: Rw: 0.2287 Rf: 0.2602 Rf-Rw: 0.0315 bond: 0.008 angle: 1.70 clash: 0.0 rota: 4.43 rama: f: 97.02 o: 1.19 Z: -1.92 cb: 1.88 shift start/prev: 0.181 0.026 n_fev: 52
At refinement end:
 Rw: 0.2287 Rf: 0.2602 Rf-Rw: 0.0315 bond: 0.008 angle: 1.70 clash: 0.0 rota: 4.43 rama: f: 97.02 o: 1.19 Z: -1.92 cb: 1.88 shift start/prev: 0.181 0.026 
Best Rwork, Rfree (after refinement): 0.2287 0.2602
See 1yab_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 378.48 seconds
wall clock time: 6 minutes 38.56 seconds (398.56 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)