Starting qr.refine
on Mon May 20 22:22:52 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2h1g/2h1g.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2h1g.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/2h1g/2h1g.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2h1g/2h1g.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2h1g.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2h1g.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)=0.3848 0.3864 0.3565 n_refl.: 5695
       re-set all scales: r(all,work,free)=0.3848 0.3864 0.3565 n_refl.: 5695
         remove outliers: r(all,work,free)=0.3848 0.3863 0.3565 n_refl.: 5694
bulk-solvent and scaling: r(all,work,free)=0.2330 0.2318 0.2559 n_refl.: 5694
         remove outliers: r(all,work,free)=0.2328 0.2316 0.2532 n_refl.: 5692
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 36.902-12.728   94.29    95     4 0.2922   531.683   489.448 1.741 1.095 0.420
 12.598-9.947    96.15    96     4 0.1408   758.902   768.946 1.618 1.080 0.420
  9.931-7.830    97.01   189     6 0.1695   670.626   669.706 1.624 1.074 0.420
  7.826-6.174    96.81   381    14 0.2210   453.348   441.466 1.436 1.059 0.465
  6.172-4.868    97.27   748    36 0.2083   509.187   498.060 1.389 1.034 0.470
  4.862-3.836    96.79  1456    84 0.2030   616.114   595.732 1.480 0.994 0.470
  3.836-3.102    94.23  2430   149 0.2752   437.469   406.313 1.462 0.935 0.180

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.5868   b_overall=6.4930  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2316 r_free=0.2532
-------------------------------------------------------------------------------
Setting refinement target
*************************
ml
max_atoms = 50000
debug_rss = False
debug = False
scattering_table = wk1995 it1992 *n_gaussian electron neutron
use_reduce = False
cluster {
  charge_cutoff = 8
  clustering = False
  charge_embedding = False
  two_buffers = False
  maxnum_residues_in_cluster = 15
  bcc_threshold = 9
  select_within_radius = 7
  clustering_method = gnc *bcc
  altloc_method = average *subtract
  save_clusters = True
  bond_with_altloc = True
  re_calculate_rmsd_tolerance = 0.5
}
restraints = cctbx *qm
expansion = True
quantum {
  engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \
                gaussian xtb server
  basis = Auto
  charge = None
  method = Auto
  memory = None
  nproc = 1
  server_url = "http://127.0.0.1:8000"
  qm_addon = gcp dftd3 gcp-d3
  qm_addon_method = None
}
refine {
  dry_run = False
  sf_algorithm = *direct fft
  refinement_target_name = *ml ls_wunit_k1
  mode = opt *refine gtest
  number_of_macro_cycles = 1
  number_of_weight_search_cycles = 10
  number_of_refine_cycles = 5
  number_of_micro_cycles = 50
  data_weight = None
  skip_weight_search = False
  adjust_restraints_weight_scale_value = 2
  max_iterations_weight = 100
  max_iterations_refine = 50
  use_ase_lbfgs = False
  line_search = True
  stpmax = 0.2
  gradient_only = True
  refine_sites = True
  refine_adp = False
  restraints_weight_scale = 1
  shake_sites = False
  use_convergence_test = True
  max_bond_rmsd = 0.01
  max_angle_rmsd = 1.7
  stop_one_found_first_good_weight = False
  max_r_work_r_free_gap = 5
  r_tolerance = 0.001
  rmsd_tolerance = 0.01
  opt_log = False
  pre_opt = False
  pre_opt_stpmax = 0.1
  pre_opt_iter = 10
  pre_opt_switch = 2
  pre_opt_gconv = 3000
  minimizer = *lbfgs lbfgsb
  shift_evaluation = max *mean
}
parallel {
  method = *multiprocessing slurm pbs sge lsf threading
  nproc = 1
  qsub_command = None
}
output_file_name_prefix = None
output_folder_name = "pdb"
rst_file = None
dump_gradients = None
output {
  filename = None
  file_name = None
  prefix = None
  suffix = None
  serial = 0
  serial_format = "%03d"
  target_output_format = None *pdb mmcif
  overwrite = False
}

-------------------------------------------------------------------------------
Extracting model
****************

  Symmetric amino acids flipped
    Residue "A ASP   41": "OD1" <-> "OD2"
    Residue "A PHE   66": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  105": "OE1" <-> "OE2"
    Residue "B ASP   41": "OD1" <-> "OD2"
    Residue "B PHE   69": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B PHE  113": "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: 4293
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 2139
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 136, 2139
          Classifications: {'peptide': 136}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PCIS': 2, 'PTRANS': 6, 'TRANS': 127}
    Chain: "B"
      Number of atoms: 2154
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 137, 2154
          Classifications: {'peptide': 137}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 128}
  Time building chain proxies: 0.55, per 1000 atoms: 0.13
  Number of scatterers: 4293
  At special positions: 0
  Unit cell: (47.031, 59.522, 109.562, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      10     16.00
     O     405      8.00
     N     349      7.00
     C    1391      6.00
     H    2138      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: 0.89
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  506

  Time building geometry restraints manager: 1.02 seconds

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

  Histogram of bond lengths:
        0.95 -     1.13: 2138
        1.13 -     1.30: 365
        1.30 -     1.47: 862
        1.47 -     1.64: 962
        1.64 -     1.81: 20
  Bond restraints: 4347
  Sorted by residual:
  bond pdb=" ND1 HIS B 166 "
       pdb=" CE1 HIS B 166 "
    ideal  model  delta    sigma   weight residual
    1.321  1.349 -0.028 1.00e-02 1.00e+04 8.12e+00
  bond pdb=" ND1 HIS B 111 "
       pdb=" CE1 HIS B 111 "
    ideal  model  delta    sigma   weight residual
    1.321  1.349 -0.028 1.00e-02 1.00e+04 8.00e+00
  bond pdb=" ND1 HIS B  90 "
       pdb=" CE1 HIS B  90 "
    ideal  model  delta    sigma   weight residual
    1.321  1.348 -0.027 1.00e-02 1.00e+04 7.04e+00
  bond pdb=" CE1 HIS A  90 "
       pdb=" NE2 HIS A  90 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.57e+00
  bond pdb=" ND1 HIS A 166 "
       pdb=" CE1 HIS A 166 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.54e+00
  ... (remaining 4342 not shown)

  Histogram of bond angle deviations from ideal:
       98.81 -   105.85: 245
      105.85 -   112.88: 4836
      112.88 -   119.92: 1518
      119.92 -   126.96: 1251
      126.96 -   133.99: 39
  Bond angle restraints: 7889
  Sorted by residual:
  angle pdb=" CD2 HIS A 166 "
        pdb=" NE2 HIS A 166 "
        pdb=" CE1 HIS A 166 "
      ideal   model   delta    sigma   weight residual
     109.00  104.73    4.27 1.00e+00 1.00e+00 1.82e+01
  angle pdb=" CA  ASN A 102 "
        pdb=" CB  ASN A 102 "
        pdb=" CG  ASN A 102 "
      ideal   model   delta    sigma   weight residual
     112.60  108.46    4.14 1.00e+00 1.00e+00 1.72e+01
  angle pdb=" CA  ASN B 102 "
        pdb=" CB  ASN B 102 "
        pdb=" CG  ASN B 102 "
      ideal   model   delta    sigma   weight residual
     112.60  108.53    4.07 1.00e+00 1.00e+00 1.65e+01
  angle pdb=" CD2 HIS B  90 "
        pdb=" NE2 HIS B  90 "
        pdb=" CE1 HIS B  90 "
      ideal   model   delta    sigma   weight residual
     109.00  105.04    3.96 1.00e+00 1.00e+00 1.57e+01
  angle pdb=" CA  ASP B  49 "
        pdb=" CB  ASP B  49 "
        pdb=" CG  ASP B  49 "
      ideal   model   delta    sigma   weight residual
     112.60  116.54   -3.94 1.00e+00 1.00e+00 1.55e+01
  ... (remaining 7884 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.91: 1924
       17.91 -    35.82: 90
       35.82 -    53.72: 26
       53.72 -    71.63: 10
       71.63 -    89.54: 5
  Dihedral angle restraints: 2055
    sinusoidal: 1106
      harmonic: 949
  Sorted by residual:
  dihedral pdb=" CA  SER A 138 "
           pdb=" C   SER A 138 "
           pdb=" N   PRO A 139 "
           pdb=" CA  PRO A 139 "
      ideal   model   delta  harmonic     sigma   weight residual
       0.00  -30.58   30.58     0      5.00e+00 4.00e-02 3.74e+01
  dihedral pdb=" CA  VAL B 103 "
           pdb=" C   VAL B 103 "
           pdb=" N   GLY B 104 "
           pdb=" CA  GLY B 104 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  158.40   21.60     0      5.00e+00 4.00e-02 1.87e+01
  dihedral pdb=" CA  VAL A 137 "
           pdb=" C   VAL A 137 "
           pdb=" N   SER A 138 "
           pdb=" CA  SER A 138 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.71   20.29     0      5.00e+00 4.00e-02 1.65e+01
  ... (remaining 2052 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.067: 168
       0.067 -    0.133: 94
       0.133 -    0.200: 42
       0.200 -    0.267: 22
       0.267 -    0.333: 5
  Chirality restraints: 331
  Sorted by residual:
  chirality pdb=" CB  THR B  72 "
            pdb=" CA  THR B  72 "
            pdb=" OG1 THR B  72 "
            pdb=" CG2 THR B  72 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.22    0.33 2.00e-01 2.50e+01 2.78e+00
  chirality pdb=" CB  THR A  72 "
            pdb=" CA  THR A  72 "
            pdb=" OG1 THR A  72 "
            pdb=" CG2 THR A  72 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.22    0.33 2.00e-01 2.50e+01 2.69e+00
  chirality pdb=" CA  SER B 138 "
            pdb=" N   SER B 138 "
            pdb=" C   SER B 138 "
            pdb=" CB  SER B 138 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.19    0.32 2.00e-01 2.50e+01 2.56e+00
  ... (remaining 328 not shown)

  Planarity restraints: 641
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B  54 "    0.250 9.50e-02 1.11e+02   1.18e-01 1.64e+02
        pdb=" NE  ARG B  54 "   -0.025 2.00e-02 2.50e+03
        pdb=" CZ  ARG B  54 "    0.042 2.00e-02 2.50e+03
        pdb=" NH1 ARG B  54 "    0.118 2.00e-02 2.50e+03
        pdb=" NH2 ARG B  54 "    0.067 2.00e-02 2.50e+03
        pdb="HH11 ARG B  54 "   -0.149 2.00e-02 2.50e+03
        pdb="HH12 ARG B  54 "    0.066 2.00e-02 2.50e+03
        pdb="HH21 ARG B  54 "   -0.004 2.00e-02 2.50e+03
        pdb="HH22 ARG B  54 "   -0.125 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A  54 "    0.096 9.50e-02 1.11e+02   8.36e-02 1.35e+02
        pdb=" NE  ARG A  54 "    0.017 2.00e-02 2.50e+03
        pdb=" CZ  ARG A  54 "   -0.051 2.00e-02 2.50e+03
        pdb=" NH1 ARG A  54 "   -0.123 2.00e-02 2.50e+03
        pdb=" NH2 ARG A  54 "   -0.114 2.00e-02 2.50e+03
        pdb="HH11 ARG A  54 "    0.108 2.00e-02 2.50e+03
        pdb="HH12 ARG A  54 "    0.011 2.00e-02 2.50e+03
        pdb="HH21 ARG A  54 "    0.068 2.00e-02 2.50e+03
        pdb="HH22 ARG A  54 "    0.079 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 129 "   -0.001 9.50e-02 1.11e+02   6.72e-02 1.02e+02
        pdb=" NE  ARG B 129 "   -0.008 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 129 "    0.038 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 129 "    0.049 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 129 "    0.130 2.00e-02 2.50e+03
        pdb="HH11 ARG B 129 "   -0.084 2.00e-02 2.50e+03
        pdb="HH12 ARG B 129 "    0.028 2.00e-02 2.50e+03
        pdb="HH21 ARG B 129 "   -0.063 2.00e-02 2.50e+03
        pdb="HH22 ARG B 129 "   -0.090 2.00e-02 2.50e+03
  ... (remaining 638 not shown)

  Histogram of nonbonded interaction distances:
        1.56 -     2.17: 377
        2.17 -     2.78: 8150
        2.78 -     3.39: 13050
        3.39 -     3.99: 17686
        3.99 -     4.60: 26454
  Nonbonded interactions: 65717
  Sorted by model distance:
  nonbonded pdb=" HH  TYR B  88 "
            pdb=" OE1 GLU B  97 "
     model   vdw
     1.564 1.800
  nonbonded pdb=" HH  TYR A  88 "
            pdb=" OE1 GLU A  97 "
     model   vdw
     1.572 1.800
  nonbonded pdb=" OE2 GLU B  75 "
            pdb=" HZ2 LYS B  78 "
     model   vdw
     1.582 1.800
  nonbonded pdb=" OE2 GLU A  75 "
            pdb=" HZ2 LYS A  78 "
     model   vdw
     1.587 1.800
  nonbonded pdb=" OH  TYR A  83 "
            pdb="HE22 GLN B 130 "
     model   vdw sym.op.
     1.600 1.800 -x+1,y-1/2,-z+1/2
  ... (remaining 65712 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      10     15.96       2
   O     405      7.97       2
   N     349      6.97       2
   C    1391      5.97       2
   H    2138      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: 0.2316 Rf: 0.2532 Rf-Rw: 0.0216 bond: 0.009 angle: 1.52 clash: 0.7 rota: 0.84 rama: f: 99.26 o: 0.74 Z: -0.33 cb: 0.00 shift start/prev: 0.022 0.022 
Optimal weight search:
Data weight (initial): 42.60745349149933
r_work: 0.23164 shift mean:   0.000 shift max:   0.000 1
r_work: 0.23006 shift mean:   0.002 shift max:   0.200 2
r_work: 0.23006 shift mean:   0.000 shift max:   0.000 3
r_work: 0.23013 shift mean:   0.000 shift max:   0.019 4
r_work: 0.23016 shift mean:   0.000 shift max:   0.011 5
r_work: 0.23014 shift mean:   0.000 shift max:   0.009 6
r_work: 0.23009 shift mean:   0.000 shift max:   0.011 7
r_work: 0.23000 shift mean:   0.000 shift max:   0.014 8
r_work: 0.22988 shift mean:   0.000 shift max:   0.015 9
r_work: 0.22973 shift mean:   0.000 shift max:   0.016 10
r_work: 0.22955 shift mean:   0.000 shift max:   0.018 11
r_work: 0.22933 shift mean:   0.000 shift max:   0.021 12
r_work: 0.22901 shift mean:   0.001 shift max:   0.027 13
r_work: 0.22857 shift mean:   0.001 shift max:   0.036 14
r_work: 0.22791 shift mean:   0.001 shift max:   0.045 15
r_work: 0.22656 shift mean:   0.002 shift max:   0.080 16
r_work: 0.22584 shift mean:   0.001 shift max:   0.041 17
r_work: 0.22504 shift mean:   0.002 shift max:   0.040 18
r_work: 0.22375 shift mean:   0.003 shift max:   0.062 19
r_work: 0.22288 shift mean:   0.002 shift max:   0.044 20
r_work: 0.22194 shift mean:   0.002 shift max:   0.054 21
r_work: 0.22093 shift mean:   0.002 shift max:   0.058 22
r_work: 0.22013 shift mean:   0.002 shift max:   0.049 23
r_work: 0.21905 shift mean:   0.003 shift max:   0.075 24
r_work: 0.21843 shift mean:   0.002 shift max:   0.044 25
r_work: 0.21777 shift mean:   0.002 shift max:   0.051 26
r_work: 0.21693 shift mean:   0.003 shift max:   0.067 27
r_work: 0.21630 shift mean:   0.002 shift max:   0.052 28
r_work: 0.21559 shift mean:   0.003 shift max:   0.067 29
r_work: 0.21506 shift mean:   0.002 shift max:   0.047 30
r_work: 0.21450 shift mean:   0.002 shift max:   0.052 31
r_work: 0.21380 shift mean:   0.003 shift max:   0.062 32
r_work: 0.21336 shift mean:   0.002 shift max:   0.043 33
r_work: 0.21276 shift mean:   0.003 shift max:   0.056 34
r_work: 0.21234 shift mean:   0.002 shift max:   0.039 35
r_work: 0.21192 shift mean:   0.002 shift max:   0.041 36
r_work: 0.21143 shift mean:   0.002 shift max:   0.043 37
r_work: 0.21109 shift mean:   0.002 shift max:   0.032 38
r_work: 0.21064 shift mean:   0.002 shift max:   0.038 39
r_work: 0.21030 shift mean:   0.002 shift max:   0.025 40
r_work: 0.20990 shift mean:   0.002 shift max:   0.029 41
r_work: 0.20960 shift mean:   0.002 shift max:   0.022 42
r_work: 0.20927 shift mean:   0.002 shift max:   0.022 43
r_work: 0.20893 shift mean:   0.002 shift max:   0.024 44
r_work: 0.20865 shift mean:   0.002 shift max:   0.024 45
r_work: 0.20837 shift mean:   0.002 shift max:   0.026 46
r_work: 0.20813 shift mean:   0.002 shift max:   0.025 47
r_work: 0.20785 shift mean:   0.002 shift max:   0.027 48
r_work: 0.20763 shift mean:   0.002 shift max:   0.024 49
r_work: 0.20738 shift mean:   0.002 shift max:   0.026 50
r_work: 0.20720 shift mean:   0.002 shift max:   0.021 51
r_work: 0.20694 shift mean:   0.002 shift max:   0.023 52
r_work: 0.20675 shift mean:   0.002 shift max:   0.020 53
r_work: 0.20649 shift mean:   0.002 shift max:   0.024 54
r_work: 0.20627 shift mean:   0.002 shift max:   0.022 55
r_work: 0.20604 shift mean:   0.002 shift max:   0.023 56
r_work: 0.20578 shift mean:   0.002 shift max:   0.027 57
r_work: 0.20556 shift mean:   0.002 shift max:   0.024 58
r_work: 0.20532 shift mean:   0.002 shift max:   0.026 59
r_work: 0.20509 shift mean:   0.002 shift max:   0.025 60
r_work: 0.20492 shift mean:   0.002 shift max:   0.022 61
r_work: 0.20470 shift mean:   0.002 shift max:   0.025 62
r_work: 0.20451 shift mean:   0.001 shift max:   0.020 63
r_work: 0.20433 shift mean:   0.001 shift max:   0.023 64
r_work: 0.20415 shift mean:   0.001 shift max:   0.023 65
r_work: 0.20398 shift mean:   0.001 shift max:   0.023 66
r_work: 0.20383 shift mean:   0.001 shift max:   0.023 67
r_work: 0.20370 shift mean:   0.001 shift max:   0.020 68
r_work: 0.20355 shift mean:   0.001 shift max:   0.023 69
r_work: 0.20343 shift mean:   0.001 shift max:   0.018 70
r_work: 0.20333 shift mean:   0.001 shift max:   0.020 71
r_work: 0.20322 shift mean:   0.001 shift max:   0.019 72
r_work: 0.20314 shift mean:   0.001 shift max:   0.017 73
r_work: 0.20305 shift mean:   0.001 shift max:   0.020 74
r_work: 0.20296 shift mean:   0.001 shift max:   0.015 75
r_work: 0.20290 shift mean:   0.001 shift max:   0.018 76
r_work: 0.20285 shift mean:   0.001 shift max:   0.018 77
r_work: 0.20280 shift mean:   0.001 shift max:   0.017 78
r_work: 0.20273 shift mean:   0.001 shift max:   0.018 79
r_work: 0.20267 shift mean:   0.001 shift max:   0.014 80
r_work: 0.20262 shift mean:   0.001 shift max:   0.015 81
r_work: 0.20259 shift mean:   0.001 shift max:   0.011 82
r_work: 0.20257 shift mean:   0.001 shift max:   0.012 83
r_work: 0.20250 shift mean:   0.001 shift max:   0.012 84
r_work: 0.20247 shift mean:   0.001 shift max:   0.011 85
r_work: 0.20243 shift mean:   0.001 shift max:   0.014 86
r_work: 0.20238 shift mean:   0.001 shift max:   0.013 87
r_work: 0.20236 shift mean:   0.001 shift max:   0.015 88
r_work: 0.20233 shift mean:   0.001 shift max:   0.014 89
r_work: 0.20229 shift mean:   0.001 shift max:   0.016 90
r_work: 0.20224 shift mean:   0.001 shift max:   0.014 91
r_work: 0.20220 shift mean:   0.001 shift max:   0.016 92
r_work: 0.20219 shift mean:   0.001 shift max:   0.015 93
r_work: 0.20214 shift mean:   0.001 shift max:   0.014 94
r_work: 0.20210 shift mean:   0.001 shift max:   0.017 95
r_work: 0.20208 shift mean:   0.001 shift max:   0.013 96
r_work: 0.20202 shift mean:   0.001 shift max:   0.015 97
r_work: 0.20199 shift mean:   0.001 shift max:   0.013 98
r_work: 0.20197 shift mean:   0.001 shift max:   0.013 99
r_work: 0.20193 shift mean:   0.001 shift max:   0.013 100
r_work: 0.20192 shift mean:   0.001 shift max:   0.013 101
r_work: 0.20190 shift mean:   0.001 shift max:   0.012 102
0: Rw: 0.2019 Rf: 0.2326 Rf-Rw: 0.0307 bond: 0.009 angle: 1.55 clash: 0.7 rota: 1.26 rama: f: 98.88 o: 0.74 Z: 0.23 cb: 0.00 shift start/prev: 0.130 0.109 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.2019 Rf: 0.2326 Rf-Rw: 0.0307 bond: 0.009 angle: 1.55 clash: 0.7 rota: 1.26 rama: f: 98.88 o: 0.74 Z: 0.23 cb: 0.00 shift start/prev: 0.130 0.109 rws(prev):  1.000 rws:  0.667 n_fev: 102 (NEXT)
r_work: 0.23164 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22944 shift mean:   0.002 shift max:   0.200 2
r_work: 0.22944 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22954 shift mean:   0.000 shift max:   0.018 4
r_work: 0.22958 shift mean:   0.000 shift max:   0.011 5
r_work: 0.22954 shift mean:   0.000 shift max:   0.010 6
r_work: 0.22942 shift mean:   0.000 shift max:   0.013 7
r_work: 0.22927 shift mean:   0.000 shift max:   0.016 8
r_work: 0.22906 shift mean:   0.000 shift max:   0.018 9
r_work: 0.22881 shift mean:   0.000 shift max:   0.019 10
r_work: 0.22853 shift mean:   0.001 shift max:   0.022 11
r_work: 0.22814 shift mean:   0.001 shift max:   0.026 12
r_work: 0.22756 shift mean:   0.001 shift max:   0.035 13
r_work: 0.22670 shift mean:   0.001 shift max:   0.046 14
r_work: 0.22530 shift mean:   0.002 shift max:   0.059 15
r_work: 0.22413 shift mean:   0.002 shift max:   0.055 16
r_work: 0.22276 shift mean:   0.002 shift max:   0.048 17
r_work: 0.22096 shift mean:   0.003 shift max:   0.063 18
r_work: 0.21937 shift mean:   0.003 shift max:   0.059 19
r_work: 0.21750 shift mean:   0.004 shift max:   0.074 20
r_work: 0.21634 shift mean:   0.003 shift max:   0.051 21
r_work: 0.21508 shift mean:   0.003 shift max:   0.059 22
r_work: 0.21384 shift mean:   0.003 shift max:   0.064 23
r_work: 0.21297 shift mean:   0.002 shift max:   0.049 24
r_work: 0.21180 shift mean:   0.003 shift max:   0.067 25
r_work: 0.21096 shift mean:   0.003 shift max:   0.053 26
r_work: 0.21003 shift mean:   0.003 shift max:   0.061 27
r_work: 0.20914 shift mean:   0.003 shift max:   0.061 28
r_work: 0.20833 shift mean:   0.003 shift max:   0.059 29
r_work: 0.20754 shift mean:   0.003 shift max:   0.062 30
r_work: 0.20684 shift mean:   0.003 shift max:   0.056 31
r_work: 0.20615 shift mean:   0.003 shift max:   0.059 32
r_work: 0.20564 shift mean:   0.003 shift max:   0.047 33
r_work: 0.20504 shift mean:   0.003 shift max:   0.052 34
r_work: 0.20461 shift mean:   0.003 shift max:   0.040 35
r_work: 0.20420 shift mean:   0.003 shift max:   0.038 36
r_work: 0.20380 shift mean:   0.003 shift max:   0.034 37
r_work: 0.20340 shift mean:   0.003 shift max:   0.029 38
r_work: 0.20309 shift mean:   0.003 shift max:   0.027 39
r_work: 0.20276 shift mean:   0.003 shift max:   0.022 40
r_work: 0.20245 shift mean:   0.003 shift max:   0.023 41
r_work: 0.20217 shift mean:   0.003 shift max:   0.023 42
r_work: 0.20190 shift mean:   0.003 shift max:   0.024 43
r_work: 0.20164 shift mean:   0.003 shift max:   0.026 44
r_work: 0.20140 shift mean:   0.002 shift max:   0.025 45
r_work: 0.20113 shift mean:   0.003 shift max:   0.029 46
r_work: 0.20090 shift mean:   0.002 shift max:   0.024 47
r_work: 0.20066 shift mean:   0.003 shift max:   0.028 48
r_work: 0.20042 shift mean:   0.002 shift max:   0.021 49
r_work: 0.20020 shift mean:   0.002 shift max:   0.024 50
r_work: 0.20002 shift mean:   0.002 shift max:   0.021 51
r_work: 0.19978 shift mean:   0.002 shift max:   0.022 52
r_work: 0.19957 shift mean:   0.002 shift max:   0.024 53
r_work: 0.19934 shift mean:   0.002 shift max:   0.024 54
r_work: 0.19904 shift mean:   0.002 shift max:   0.026 55
r_work: 0.19883 shift mean:   0.002 shift max:   0.023 56
r_work: 0.19857 shift mean:   0.002 shift max:   0.026 57
r_work: 0.19836 shift mean:   0.002 shift max:   0.023 58
r_work: 0.19815 shift mean:   0.002 shift max:   0.022 59
r_work: 0.19792 shift mean:   0.002 shift max:   0.026 60
r_work: 0.19776 shift mean:   0.002 shift max:   0.019 61
r_work: 0.19758 shift mean:   0.002 shift max:   0.023 62
r_work: 0.19744 shift mean:   0.002 shift max:   0.020 63
r_work: 0.19728 shift mean:   0.002 shift max:   0.021 64
r_work: 0.19714 shift mean:   0.002 shift max:   0.024 65
r_work: 0.19699 shift mean:   0.001 shift max:   0.020 66
r_work: 0.19683 shift mean:   0.002 shift max:   0.023 67
r_work: 0.19673 shift mean:   0.001 shift max:   0.017 68
r_work: 0.19662 shift mean:   0.001 shift max:   0.018 69
r_work: 0.19651 shift mean:   0.001 shift max:   0.018 70
r_work: 0.19645 shift mean:   0.001 shift max:   0.014 71
r_work: 0.19637 shift mean:   0.001 shift max:   0.017 72
r_work: 0.19632 shift mean:   0.001 shift max:   0.014 73
r_work: 0.19627 shift mean:   0.001 shift max:   0.015 74
r_work: 0.19621 shift mean:   0.001 shift max:   0.016 75
r_work: 0.19618 shift mean:   0.001 shift max:   0.014 76
r_work: 0.19613 shift mean:   0.001 shift max:   0.015 77
r_work: 0.19610 shift mean:   0.001 shift max:   0.010 78
r_work: 0.19607 shift mean:   0.001 shift max:   0.012 79
r_work: 0.19604 shift mean:   0.001 shift max:   0.010 80
r_work: 0.19601 shift mean:   0.001 shift max:   0.010 81
r_work: 0.19596 shift mean:   0.001 shift max:   0.012 82
r_work: 0.19593 shift mean:   0.001 shift max:   0.009 83
r_work: 0.19589 shift mean:   0.001 shift max:   0.011 84
r_work: 0.19585 shift mean:   0.001 shift max:   0.011 85
r_work: 0.19581 shift mean:   0.001 shift max:   0.011 86
r_work: 0.19578 shift mean:   0.001 shift max:   0.011 87
r_work: 0.19573 shift mean:   0.001 shift max:   0.011 88
r_work: 0.19571 shift mean:   0.001 shift max:   0.010 89
r_work: 0.19569 shift mean:   0.001 shift max:   0.011 90
r_work: 0.19565 shift mean:   0.001 shift max:   0.010 91
r_work: 0.19561 shift mean:   0.001 shift max:   0.010 92
r_work: 0.19561 shift mean:   0.001 shift max:   0.010 93
r_work: 0.19557 shift mean:   0.001 shift max:   0.010 94
r_work: 0.19552 shift mean:   0.001 shift max:   0.010 95
r_work: 0.19551 shift mean:   0.001 shift max:   0.010 96
r_work: 0.19549 shift mean:   0.001 shift max:   0.010 97
r_work: 0.19545 shift mean:   0.001 shift max:   0.010 98
r_work: 0.19544 shift mean:   0.001 shift max:   0.010 99
r_work: 0.19542 shift mean:   0.001 shift max:   0.010 100
r_work: 0.19540 shift mean:   0.001 shift max:   0.010 101
r_work: 0.19537 shift mean:   0.001 shift max:   0.011 102
1: Rw: 0.1954 Rf: 0.2283 Rf-Rw: 0.0329 bond: 0.009 angle: 1.58 clash: 1.2 rota: 0.84 rama: f: 98.88 o: 0.74 Z: 0.27 cb: 0.00 shift start/prev: 0.152 0.028 rws(prev):  0.667 rws:  0.667 n_fev: 102
1: Rw: 0.1954 Rf: 0.2283 Rf-Rw: 0.0329 bond: 0.009 angle: 1.58 clash: 1.2 rota: 0.84 rama: f: 98.88 o: 0.74 Z: 0.27 cb: 0.00 shift start/prev: 0.152 0.028 rws(prev):  0.667 rws:  0.444 n_fev: 102 (NEXT)
r_work: 0.23164 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22851 shift mean:   0.003 shift max:   0.200 2
r_work: 0.22851 shift mean:   0.000 shift max:   0.000 3
r_work: 0.22862 shift mean:   0.000 shift max:   0.016 4
r_work: 0.22865 shift mean:   0.000 shift max:   0.010 5
r_work: 0.22854 shift mean:   0.000 shift max:   0.013 6
r_work: 0.22832 shift mean:   0.000 shift max:   0.017 7
r_work: 0.22803 shift mean:   0.001 shift max:   0.021 8
r_work: 0.22764 shift mean:   0.001 shift max:   0.024 9
r_work: 0.22719 shift mean:   0.001 shift max:   0.026 10
r_work: 0.22662 shift mean:   0.001 shift max:   0.029 11
r_work: 0.22584 shift mean:   0.001 shift max:   0.037 12
r_work: 0.22466 shift mean:   0.002 shift max:   0.051 13
r_work: 0.22288 shift mean:   0.003 shift max:   0.061 14
r_work: 0.22067 shift mean:   0.004 shift max:   0.075 15
r_work: 0.21873 shift mean:   0.003 shift max:   0.058 16
r_work: 0.21599 shift mean:   0.005 shift max:   0.077 17
r_work: 0.21414 shift mean:   0.004 shift max:   0.056 18
r_work: 0.21226 shift mean:   0.004 shift max:   0.062 19
r_work: 0.21055 shift mean:   0.004 shift max:   0.060 20
r_work: 0.20915 shift mean:   0.004 shift max:   0.056 21
r_work: 0.20765 shift mean:   0.004 shift max:   0.065 22
r_work: 0.20638 shift mean:   0.004 shift max:   0.061 23
r_work: 0.20516 shift mean:   0.004 shift max:   0.063 24
r_work: 0.20402 shift mean:   0.004 shift max:   0.064 25
r_work: 0.20301 shift mean:   0.004 shift max:   0.063 26
r_work: 0.20210 shift mean:   0.004 shift max:   0.064 27
r_work: 0.20125 shift mean:   0.004 shift max:   0.062 28
r_work: 0.20048 shift mean:   0.004 shift max:   0.060 29
r_work: 0.19974 shift mean:   0.004 shift max:   0.060 30
r_work: 0.19911 shift mean:   0.004 shift max:   0.054 31
r_work: 0.19845 shift mean:   0.004 shift max:   0.053 32
r_work: 0.19793 shift mean:   0.004 shift max:   0.044 33
r_work: 0.19740 shift mean:   0.004 shift max:   0.042 34
r_work: 0.19697 shift mean:   0.003 shift max:   0.035 35
r_work: 0.19650 shift mean:   0.004 shift max:   0.034 36
r_work: 0.19616 shift mean:   0.003 shift max:   0.027 37
r_work: 0.19580 shift mean:   0.003 shift max:   0.024 38
r_work: 0.19545 shift mean:   0.003 shift max:   0.021 39
r_work: 0.19517 shift mean:   0.003 shift max:   0.021 40
r_work: 0.19488 shift mean:   0.003 shift max:   0.024 41
r_work: 0.19461 shift mean:   0.003 shift max:   0.024 42
r_work: 0.19436 shift mean:   0.003 shift max:   0.026 43
r_work: 0.19412 shift mean:   0.003 shift max:   0.024 44
r_work: 0.19384 shift mean:   0.003 shift max:   0.028 45
r_work: 0.19362 shift mean:   0.003 shift max:   0.023 46
r_work: 0.19338 shift mean:   0.003 shift max:   0.026 47
r_work: 0.19322 shift mean:   0.003 shift max:   0.023 48
r_work: 0.19301 shift mean:   0.003 shift max:   0.024 49
r_work: 0.19283 shift mean:   0.003 shift max:   0.024 50
r_work: 0.19264 shift mean:   0.003 shift max:   0.025 51
r_work: 0.19246 shift mean:   0.003 shift max:   0.026 52
r_work: 0.19228 shift mean:   0.003 shift max:   0.026 53
r_work: 0.19208 shift mean:   0.003 shift max:   0.028 54
r_work: 0.19195 shift mean:   0.002 shift max:   0.024 55
r_work: 0.19176 shift mean:   0.003 shift max:   0.027 56
r_work: 0.19161 shift mean:   0.002 shift max:   0.022 57
r_work: 0.19145 shift mean:   0.002 shift max:   0.024 58
r_work: 0.19129 shift mean:   0.002 shift max:   0.022 59
r_work: 0.19113 shift mean:   0.002 shift max:   0.024 60
r_work: 0.19099 shift mean:   0.002 shift max:   0.022 61
r_work: 0.19087 shift mean:   0.002 shift max:   0.022 62
r_work: 0.19071 shift mean:   0.002 shift max:   0.021 63
r_work: 0.19058 shift mean:   0.002 shift max:   0.019 64
r_work: 0.19047 shift mean:   0.002 shift max:   0.020 65
r_work: 0.19037 shift mean:   0.002 shift max:   0.019 66
r_work: 0.19028 shift mean:   0.002 shift max:   0.020 67
r_work: 0.19018 shift mean:   0.002 shift max:   0.018 68
r_work: 0.19009 shift mean:   0.002 shift max:   0.019 69
r_work: 0.19003 shift mean:   0.002 shift max:   0.018 70
r_work: 0.19000 shift mean:   0.002 shift max:   0.018 71
r_work: 0.18994 shift mean:   0.001 shift max:   0.017 72
r_work: 0.18985 shift mean:   0.001 shift max:   0.016 73
r_work: 0.18980 shift mean:   0.001 shift max:   0.016 74
r_work: 0.18976 shift mean:   0.001 shift max:   0.014 75
r_work: 0.18973 shift mean:   0.001 shift max:   0.015 76
r_work: 0.18969 shift mean:   0.001 shift max:   0.012 77
r_work: 0.18967 shift mean:   0.001 shift max:   0.013 78
r_work: 0.18965 shift mean:   0.001 shift max:   0.012 79
r_work: 0.18961 shift mean:   0.001 shift max:   0.012 80
r_work: 0.18959 shift mean:   0.001 shift max:   0.011 81
r_work: 0.18955 shift mean:   0.001 shift max:   0.010 82
r_work: 0.18953 shift mean:   0.001 shift max:   0.011 83
r_work: 0.18947 shift mean:   0.001 shift max:   0.010 84
r_work: 0.18945 shift mean:   0.001 shift max:   0.010 85
r_work: 0.18941 shift mean:   0.001 shift max:   0.009 86
r_work: 0.18937 shift mean:   0.001 shift max:   0.008 87
r_work: 0.18934 shift mean:   0.001 shift max:   0.009 88
r_work: 0.18931 shift mean:   0.001 shift max:   0.008 89
r_work: 0.18927 shift mean:   0.001 shift max:   0.009 90
r_work: 0.18926 shift mean:   0.001 shift max:   0.009 91
r_work: 0.18922 shift mean:   0.001 shift max:   0.009 92
r_work: 0.18920 shift mean:   0.001 shift max:   0.009 93
r_work: 0.18916 shift mean:   0.001 shift max:   0.009 94
r_work: 0.18913 shift mean:   0.001 shift max:   0.010 95
r_work: 0.18911 shift mean:   0.001 shift max:   0.009 96
r_work: 0.18907 shift mean:   0.001 shift max:   0.010 97
r_work: 0.18903 shift mean:   0.001 shift max:   0.010 98
r_work: 0.18901 shift mean:   0.001 shift max:   0.009 99
r_work: 0.18897 shift mean:   0.001 shift max:   0.012 100
r_work: 0.18894 shift mean:   0.001 shift max:   0.010 101
r_work: 0.18891 shift mean:   0.001 shift max:   0.013 102
2: Rw: 0.1889 Rf: 0.2270 Rf-Rw: 0.0381 bond: 0.009 angle: 1.61 clash: 0.9 rota: 0.84 rama: f: 98.88 o: 0.37 Z: 0.25 cb: 0.00 shift start/prev: 0.177 0.032 rws(prev):  0.444 rws:  0.444 n_fev: 102
2: Rw: 0.1889 Rf: 0.2270 Rf-Rw: 0.0381 bond: 0.009 angle: 1.61 clash: 0.9 rota: 0.84 rama: f: 98.88 o: 0.37 Z: 0.25 cb: 0.00 shift start/prev: 0.177 0.032 rws(prev):  0.444 rws:  0.296 n_fev: 102 (NEXT)
r_work: 0.23164 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22718 shift mean:   0.004 shift max:   0.200 2
r_work: 0.22727 shift mean:   0.000 shift max:   0.014 3
r_work: 0.22721 shift mean:   0.000 shift max:   0.012 4
r_work: 0.22694 shift mean:   0.001 shift max:   0.018 5
r_work: 0.22649 shift mean:   0.001 shift max:   0.025 6
r_work: 0.22586 shift mean:   0.001 shift max:   0.031 7
r_work: 0.22515 shift mean:   0.001 shift max:   0.033 8
r_work: 0.22427 shift mean:   0.001 shift max:   0.036 9
r_work: 0.22306 shift mean:   0.002 shift max:   0.043 10
r_work: 0.22142 shift mean:   0.003 shift max:   0.056 11
r_work: 0.21880 shift mean:   0.004 shift max:   0.075 12
r_work: 0.21649 shift mean:   0.004 shift max:   0.067 13
r_work: 0.21420 shift mean:   0.004 shift max:   0.053 14
r_work: 0.21083 shift mean:   0.007 shift max:   0.079 15
r_work: 0.20877 shift mean:   0.004 shift max:   0.049 16
r_work: 0.20643 shift mean:   0.006 shift max:   0.068 17
r_work: 0.20458 shift mean:   0.005 shift max:   0.056 18
r_work: 0.20291 shift mean:   0.005 shift max:   0.058 19
r_work: 0.20099 shift mean:   0.006 shift max:   0.077 20
r_work: 0.19978 shift mean:   0.004 shift max:   0.054 21
r_work: 0.19841 shift mean:   0.005 shift max:   0.069 22
r_work: 0.19743 shift mean:   0.004 shift max:   0.057 23
r_work: 0.19646 shift mean:   0.005 shift max:   0.058 24
r_work: 0.19548 shift mean:   0.005 shift max:   0.066 25
r_work: 0.19468 shift mean:   0.004 shift max:   0.054 26
r_work: 0.19379 shift mean:   0.005 shift max:   0.061 27
r_work: 0.19312 shift mean:   0.005 shift max:   0.051 28
r_work: 0.19240 shift mean:   0.005 shift max:   0.053 29
r_work: 0.19179 shift mean:   0.004 shift max:   0.044 30
r_work: 0.19125 shift mean:   0.005 shift max:   0.041 31
r_work: 0.19077 shift mean:   0.004 shift max:   0.035 32
r_work: 0.19028 shift mean:   0.005 shift max:   0.033 33
r_work: 0.18994 shift mean:   0.004 shift max:   0.026 34
r_work: 0.18957 shift mean:   0.004 shift max:   0.023 35
r_work: 0.18925 shift mean:   0.004 shift max:   0.024 36
r_work: 0.18896 shift mean:   0.003 shift max:   0.022 37
r_work: 0.18865 shift mean:   0.004 shift max:   0.024 38
r_work: 0.18843 shift mean:   0.003 shift max:   0.021 39
r_work: 0.18822 shift mean:   0.003 shift max:   0.021 40
r_work: 0.18798 shift mean:   0.004 shift max:   0.025 41
r_work: 0.18785 shift mean:   0.003 shift max:   0.018 42
r_work: 0.18765 shift mean:   0.003 shift max:   0.025 43
r_work: 0.18750 shift mean:   0.003 shift max:   0.023 44
r_work: 0.18733 shift mean:   0.003 shift max:   0.026 45
r_work: 0.18718 shift mean:   0.003 shift max:   0.026 46
r_work: 0.18701 shift mean:   0.003 shift max:   0.025 47
r_work: 0.18690 shift mean:   0.003 shift max:   0.028 48
r_work: 0.18676 shift mean:   0.003 shift max:   0.021 49
r_work: 0.18662 shift mean:   0.003 shift max:   0.024 50
r_work: 0.18648 shift mean:   0.003 shift max:   0.021 51
r_work: 0.18636 shift mean:   0.003 shift max:   0.022 52
r_work: 0.18621 shift mean:   0.003 shift max:   0.024 53
r_work: 0.18608 shift mean:   0.002 shift max:   0.019 54
r_work: 0.18592 shift mean:   0.003 shift max:   0.023 55
r_work: 0.18581 shift mean:   0.002 shift max:   0.019 56
r_work: 0.18567 shift mean:   0.003 shift max:   0.022 57
r_work: 0.18556 shift mean:   0.002 shift max:   0.019 58
r_work: 0.18544 shift mean:   0.002 shift max:   0.021 59
r_work: 0.18534 shift mean:   0.002 shift max:   0.019 60
r_work: 0.18521 shift mean:   0.002 shift max:   0.019 61
r_work: 0.18513 shift mean:   0.002 shift max:   0.020 62
r_work: 0.18503 shift mean:   0.002 shift max:   0.018 63
r_work: 0.18487 shift mean:   0.002 shift max:   0.022 64
r_work: 0.18477 shift mean:   0.002 shift max:   0.018 65
r_work: 0.18468 shift mean:   0.002 shift max:   0.020 66
r_work: 0.18460 shift mean:   0.002 shift max:   0.019 67
r_work: 0.18449 shift mean:   0.002 shift max:   0.018 68
r_work: 0.18440 shift mean:   0.002 shift max:   0.021 69
r_work: 0.18431 shift mean:   0.002 shift max:   0.018 70
r_work: 0.18424 shift mean:   0.002 shift max:   0.020 71
r_work: 0.18416 shift mean:   0.001 shift max:   0.017 72
r_work: 0.18408 shift mean:   0.002 shift max:   0.019 73
r_work: 0.18402 shift mean:   0.001 shift max:   0.017 74
r_work: 0.18396 shift mean:   0.001 shift max:   0.017 75
r_work: 0.18387 shift mean:   0.002 shift max:   0.018 76
r_work: 0.18380 shift mean:   0.001 shift max:   0.014 77
r_work: 0.18370 shift mean:   0.002 shift max:   0.018 78
r_work: 0.18364 shift mean:   0.001 shift max:   0.013 79
r_work: 0.18360 shift mean:   0.001 shift max:   0.015 80
r_work: 0.18352 shift mean:   0.001 shift max:   0.014 81
r_work: 0.18348 shift mean:   0.001 shift max:   0.013 82
r_work: 0.18340 shift mean:   0.001 shift max:   0.014 83
r_work: 0.18335 shift mean:   0.001 shift max:   0.013 84
r_work: 0.18331 shift mean:   0.001 shift max:   0.013 85
r_work: 0.18327 shift mean:   0.001 shift max:   0.011 86
r_work: 0.18323 shift mean:   0.001 shift max:   0.012 87
r_work: 0.18318 shift mean:   0.001 shift max:   0.010 88
r_work: 0.18315 shift mean:   0.001 shift max:   0.011 89
r_work: 0.18310 shift mean:   0.001 shift max:   0.010 90
r_work: 0.18307 shift mean:   0.001 shift max:   0.010 91
r_work: 0.18304 shift mean:   0.001 shift max:   0.010 92
r_work: 0.18300 shift mean:   0.001 shift max:   0.010 93
r_work: 0.18297 shift mean:   0.001 shift max:   0.011 94
r_work: 0.18296 shift mean:   0.001 shift max:   0.009 95
r_work: 0.18293 shift mean:   0.001 shift max:   0.011 96
r_work: 0.18296 shift mean:   0.001 shift max:   0.009 97
r_work: 0.18292 shift mean:   0.001 shift max:   0.011 98
r_work: 0.18288 shift mean:   0.001 shift max:   0.009 99
r_work: 0.18286 shift mean:   0.001 shift max:   0.011 100
r_work: 0.18283 shift mean:   0.001 shift max:   0.009 101
3: Rw: 0.1828 Rf: 0.2276 Rf-Rw: 0.0448 bond: 0.010 angle: 1.67 clash: 1.4 rota: 0.42 rama: f: 98.51 o: 0.37 Z: 0.10 cb: 0.40 shift start/prev: 0.202 0.033 rws(prev):  0.296 rws:  0.296 n_fev: 101
3: Rw: 0.1828 Rf: 0.2276 Rf-Rw: 0.0448 bond: 0.010 angle: 1.67 clash: 1.4 rota: 0.42 rama: f: 98.51 o: 0.37 Z: 0.10 cb: 0.40 shift start/prev: 0.202 0.033 rws(prev):  0.296 rws:  0.198 n_fev: 101 (NEXT)
r_work: 0.23164 shift mean:   0.000 shift max:   0.000 1
r_work: 0.22532 shift mean:   0.005 shift max:   0.200 2
r_work: 0.22535 shift mean:   0.000 shift max:   0.012 3
r_work: 0.22506 shift mean:   0.001 shift max:   0.018 4
r_work: 0.22441 shift mean:   0.001 shift max:   0.028 5
r_work: 0.22347 shift mean:   0.002 shift max:   0.036 6
r_work: 0.22228 shift mean:   0.002 shift max:   0.043 7
r_work: 0.22092 shift mean:   0.002 shift max:   0.045 8
r_work: 0.21919 shift mean:   0.003 shift max:   0.049 9
r_work: 0.21691 shift mean:   0.004 shift max:   0.059 10
r_work: 0.21351 shift mean:   0.006 shift max:   0.073 11
r_work: 0.21052 shift mean:   0.005 shift max:   0.069 12
r_work: 0.20788 shift mean:   0.005 shift max:   0.051 13
r_work: 0.20416 shift mean:   0.008 shift max:   0.070 14
r_work: 0.20178 shift mean:   0.006 shift max:   0.050 15
r_work: 0.19942 shift mean:   0.006 shift max:   0.060 16
r_work: 0.19750 shift mean:   0.006 shift max:   0.052 17
r_work: 0.19585 shift mean:   0.006 shift max:   0.054 18
r_work: 0.19419 shift mean:   0.007 shift max:   0.063 19
r_work: 0.19294 shift mean:   0.006 shift max:   0.055 20
r_work: 0.19160 shift mean:   0.006 shift max:   0.064 21
r_work: 0.19063 shift mean:   0.005 shift max:   0.052 22
r_work: 0.18964 shift mean:   0.006 shift max:   0.060 23
r_work: 0.18882 shift mean:   0.005 shift max:   0.052 24
r_work: 0.18806 shift mean:   0.006 shift max:   0.052 25
r_work: 0.18731 shift mean:   0.006 shift max:   0.052 26
r_work: 0.18670 shift mean:   0.006 shift max:   0.049 27
r_work: 0.18613 shift mean:   0.005 shift max:   0.044 28
r_work: 0.18563 shift mean:   0.005 shift max:   0.041 29
r_work: 0.18516 shift mean:   0.005 shift max:   0.038 30
r_work: 0.18475 shift mean:   0.005 shift max:   0.032 31
r_work: 0.18440 shift mean:   0.005 shift max:   0.030 32
r_work: 0.18404 shift mean:   0.004 shift max:   0.027 33
r_work: 0.18366 shift mean:   0.005 shift max:   0.028 34
r_work: 0.18335 shift mean:   0.004 shift max:   0.027 35
r_work: 0.18307 shift mean:   0.004 shift max:   0.027 36
r_work: 0.18281 shift mean:   0.004 shift max:   0.025 37
r_work: 0.18256 shift mean:   0.004 shift max:   0.027 38
r_work: 0.18235 shift mean:   0.003 shift max:   0.022 39
r_work: 0.18210 shift mean:   0.004 shift max:   0.026 40
r_work: 0.18195 shift mean:   0.003 shift max:   0.018 41
r_work: 0.18179 shift mean:   0.004 shift max:   0.024 42
r_work: 0.18161 shift mean:   0.003 shift max:   0.020 43
r_work: 0.18145 shift mean:   0.004 shift max:   0.023 44
r_work: 0.18132 shift mean:   0.003 shift max:   0.023 45
r_work: 0.18117 shift mean:   0.003 shift max:   0.022 46
r_work: 0.18099 shift mean:   0.004 shift max:   0.025 47
r_work: 0.18086 shift mean:   0.003 shift max:   0.019 48
r_work: 0.18070 shift mean:   0.003 shift max:   0.022 49
r_work: 0.18058 shift mean:   0.003 shift max:   0.021 50
r_work: 0.18045 shift mean:   0.003 shift max:   0.018 51
r_work: 0.18026 shift mean:   0.003 shift max:   0.023 52
r_work: 0.18017 shift mean:   0.002 shift max:   0.014 53
r_work: 0.18001 shift mean:   0.002 shift max:   0.017 54
r_work: 0.17987 shift mean:   0.003 shift max:   0.019 55
r_work: 0.17971 shift mean:   0.002 shift max:   0.017 56
r_work: 0.17958 shift mean:   0.003 shift max:   0.019 57
r_work: 0.17945 shift mean:   0.002 shift max:   0.015 58
r_work: 0.17933 shift mean:   0.002 shift max:   0.016 59
r_work: 0.17922 shift mean:   0.002 shift max:   0.014 60
r_work: 0.17911 shift mean:   0.002 shift max:   0.015 61
r_work: 0.17901 shift mean:   0.002 shift max:   0.018 62
r_work: 0.17893 shift mean:   0.002 shift max:   0.014 63
r_work: 0.17881 shift mean:   0.002 shift max:   0.019 64
r_work: 0.17874 shift mean:   0.002 shift max:   0.016 65
r_work: 0.17863 shift mean:   0.002 shift max:   0.019 66
r_work: 0.17852 shift mean:   0.002 shift max:   0.018 67
r_work: 0.17845 shift mean:   0.002 shift max:   0.019 68
r_work: 0.17837 shift mean:   0.002 shift max:   0.021 69
r_work: 0.17831 shift mean:   0.002 shift max:   0.018 70
r_work: 0.17825 shift mean:   0.002 shift max:   0.021 71
r_work: 0.17821 shift mean:   0.002 shift max:   0.017 72
r_work: 0.17815 shift mean:   0.002 shift max:   0.019 73
r_work: 0.17810 shift mean:   0.002 shift max:   0.020 74
r_work: 0.17809 shift mean:   0.002 shift max:   0.018 75
r_work: 0.17802 shift mean:   0.002 shift max:   0.021 76
r_work: 0.17797 shift mean:   0.001 shift max:   0.017 77
r_work: 0.17794 shift mean:   0.002 shift max:   0.020 78
r_work: 0.17791 shift mean:   0.001 shift max:   0.017 79
r_work: 0.17791 shift mean:   0.002 shift max:   0.018 80
r_work: 0.17787 shift mean:   0.001 shift max:   0.017 81
r_work: 0.17783 shift mean:   0.001 shift max:   0.017 82
r_work: 0.17781 shift mean:   0.001 shift max:   0.017 83
r_work: 0.17777 shift mean:   0.001 shift max:   0.016 84
r_work: 0.17774 shift mean:   0.001 shift max:   0.016 85
r_work: 0.17773 shift mean:   0.001 shift max:   0.014 86
r_work: 0.17772 shift mean:   0.001 shift max:   0.015 87
r_work: 0.17767 shift mean:   0.001 shift max:   0.013 88
r_work: 0.17764 shift mean:   0.001 shift max:   0.013 89
r_work: 0.17760 shift mean:   0.001 shift max:   0.012 90
r_work: 0.17755 shift mean:   0.001 shift max:   0.011 91
r_work: 0.17752 shift mean:   0.001 shift max:   0.011 92
r_work: 0.17746 shift mean:   0.001 shift max:   0.009 93
r_work: 0.17741 shift mean:   0.001 shift max:   0.010 94
r_work: 0.17738 shift mean:   0.001 shift max:   0.009 95
r_work: 0.17733 shift mean:   0.001 shift max:   0.010 96
r_work: 0.17727 shift mean:   0.001 shift max:   0.010 97
r_work: 0.17723 shift mean:   0.001 shift max:   0.010 98
r_work: 0.17719 shift mean:   0.001 shift max:   0.010 99
r_work: 0.17716 shift mean:   0.001 shift max:   0.010 100
r_work: 0.17714 shift mean:   0.001 shift max:   0.009 101
4: Rw: 0.1771 Rf: 0.2288 Rf-Rw: 0.0517 bond: 0.010 angle: 1.74 clash: 2.3 rota: 0.42 rama: f: 98.51 o: 0.37 Z: -0.05 cb: 0.40 shift start/prev: 0.223 0.031 rws(prev):  0.198 rws:  0.198 n_fev: 101
4: Rw: 0.1771 Rf: 0.2288 Rf-Rw: 0.0517 bond: 0.010 angle: 1.74 clash: 2.3 rota: 0.42 rama: f: 98.51 o: 0.37 Z: -0.05 cb: 0.40 shift start/prev: 0.223 0.031 rws(prev):  0.198 rws:  0.296 n_fev: 101 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2270
Best restraints scale: 0.444
Best Rwork, Rfree (at refinement start): 0.1902 0.2267
At refinement start
 Rw: 0.1902 Rf: 0.2267 Rf-Rw: 0.0364 bond: 0.009 angle: 1.61 clash: 0.9 rota: 0.84 rama: f: 98.88 o: 0.37 Z: 0.25 cb: 0.00 shift start/prev: 0.177 0.063 
Refinement:
r_work: 0.19024 shift mean:   0.000 shift max:   0.000 1
r_work: 0.18741 shift mean:   0.003 shift max:   0.046 2
r_work: 0.18741 shift mean:   0.000 shift max:   0.000 3
r_work: 0.18778 shift mean:   0.000 shift max:   0.007 4
r_work: 0.18803 shift mean:   0.000 shift max:   0.008 5
r_work: 0.18819 shift mean:   0.000 shift max:   0.006 6
r_work: 0.18830 shift mean:   0.000 shift max:   0.005 7
r_work: 0.18836 shift mean:   0.000 shift max:   0.004 8
r_work: 0.18836 shift mean:   0.000 shift max:   0.003 9
r_work: 0.18835 shift mean:   0.000 shift max:   0.002 10
r_work: 0.18834 shift mean:   0.000 shift max:   0.003 11
r_work: 0.18830 shift mean:   0.000 shift max:   0.003 12
r_work: 0.18823 shift mean:   0.000 shift max:   0.004 13
r_work: 0.18813 shift mean:   0.000 shift max:   0.005 14
r_work: 0.18799 shift mean:   0.001 shift max:   0.007 15
r_work: 0.18772 shift mean:   0.001 shift max:   0.010 16
r_work: 0.18727 shift mean:   0.001 shift max:   0.015 17
r_work: 0.18653 shift mean:   0.002 shift max:   0.024 18
r_work: 0.18553 shift mean:   0.003 shift max:   0.034 19
r_work: 0.18483 shift mean:   0.002 shift max:   0.025 20
r_work: 0.18406 shift mean:   0.002 shift max:   0.029 21
r_work: 0.18351 shift mean:   0.002 shift max:   0.021 22
r_work: 0.18299 shift mean:   0.002 shift max:   0.022 23
r_work: 0.18241 shift mean:   0.002 shift max:   0.027 24
r_work: 0.18194 shift mean:   0.002 shift max:   0.023 25
r_work: 0.18145 shift mean:   0.002 shift max:   0.029 26
r_work: 0.18099 shift mean:   0.002 shift max:   0.029 27
r_work: 0.18063 shift mean:   0.002 shift max:   0.029 28
r_work: 0.18028 shift mean:   0.002 shift max:   0.032 29
r_work: 0.18002 shift mean:   0.002 shift max:   0.027 30
r_work: 0.17974 shift mean:   0.002 shift max:   0.033 31
r_work: 0.17954 shift mean:   0.002 shift max:   0.024 32
r_work: 0.17931 shift mean:   0.002 shift max:   0.029 33
r_work: 0.17911 shift mean:   0.002 shift max:   0.027 34
r_work: 0.17894 shift mean:   0.002 shift max:   0.027 35
r_work: 0.17877 shift mean:   0.002 shift max:   0.029 36
r_work: 0.17861 shift mean:   0.002 shift max:   0.024 37
r_work: 0.17850 shift mean:   0.002 shift max:   0.026 38
r_work: 0.17837 shift mean:   0.002 shift max:   0.023 39
r_work: 0.17827 shift mean:   0.002 shift max:   0.021 40
r_work: 0.17816 shift mean:   0.002 shift max:   0.021 41
r_work: 0.17808 shift mean:   0.002 shift max:   0.016 42
r_work: 0.17800 shift mean:   0.002 shift max:   0.017 43
r_work: 0.17792 shift mean:   0.002 shift max:   0.016 44
r_work: 0.17784 shift mean:   0.002 shift max:   0.014 45
r_work: 0.17777 shift mean:   0.002 shift max:   0.013 46
r_work: 0.17773 shift mean:   0.001 shift max:   0.012 47
r_work: 0.17769 shift mean:   0.002 shift max:   0.012 48
r_work: 0.17768 shift mean:   0.001 shift max:   0.011 49
r_work: 0.17766 shift mean:   0.001 shift max:   0.011 50
r_work: 0.17762 shift mean:   0.001 shift max:   0.012 51
r_work: 0.17761 shift mean:   0.001 shift max:   0.010 52
0: Rw: 0.1776 Rf: 0.2269 Rf-Rw: 0.0493 bond: 0.010 angle: 1.68 clash: 1.6 rota: 0.42 rama: f: 98.51 o: 0.37 Z: -0.01 cb: 0.40 shift start/prev: 0.223 0.059 n_fev: 52
r_work: 0.17761 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17652 shift mean:   0.002 shift max:   0.019 2
r_work: 0.17652 shift mean:   0.000 shift max:   0.000 3
r_work: 0.17666 shift mean:   0.000 shift max:   0.003 4
r_work: 0.17675 shift mean:   0.000 shift max:   0.002 5
r_work: 0.17682 shift mean:   0.000 shift max:   0.002 6
r_work: 0.17686 shift mean:   0.000 shift max:   0.002 7
r_work: 0.17690 shift mean:   0.000 shift max:   0.002 8
r_work: 0.17692 shift mean:   0.000 shift max:   0.001 9
r_work: 0.17692 shift mean:   0.000 shift max:   0.001 10
r_work: 0.17692 shift mean:   0.000 shift max:   0.001 11
r_work: 0.17692 shift mean:   0.000 shift max:   0.001 12
r_work: 0.17692 shift mean:   0.000 shift max:   0.001 13
r_work: 0.17691 shift mean:   0.000 shift max:   0.001 14
r_work: 0.17688 shift mean:   0.000 shift max:   0.002 15
r_work: 0.17681 shift mean:   0.000 shift max:   0.002 16
r_work: 0.17669 shift mean:   0.001 shift max:   0.004 17
r_work: 0.17649 shift mean:   0.001 shift max:   0.006 18
r_work: 0.17624 shift mean:   0.001 shift max:   0.008 19
r_work: 0.17605 shift mean:   0.001 shift max:   0.006 20
r_work: 0.17585 shift mean:   0.001 shift max:   0.006 21
r_work: 0.17571 shift mean:   0.001 shift max:   0.005 22
r_work: 0.17559 shift mean:   0.001 shift max:   0.005 23
r_work: 0.17544 shift mean:   0.001 shift max:   0.007 24
r_work: 0.17533 shift mean:   0.001 shift max:   0.006 25
r_work: 0.17521 shift mean:   0.001 shift max:   0.008 26
r_work: 0.17508 shift mean:   0.001 shift max:   0.009 27
r_work: 0.17494 shift mean:   0.001 shift max:   0.011 28
r_work: 0.17480 shift mean:   0.001 shift max:   0.014 29
r_work: 0.17467 shift mean:   0.001 shift max:   0.015 30
r_work: 0.17451 shift mean:   0.002 shift max:   0.019 31
r_work: 0.17437 shift mean:   0.002 shift max:   0.020 32
r_work: 0.17427 shift mean:   0.002 shift max:   0.024 33
r_work: 0.17415 shift mean:   0.002 shift max:   0.026 34
r_work: 0.17407 shift mean:   0.002 shift max:   0.028 35
r_work: 0.17396 shift mean:   0.002 shift max:   0.028 36
r_work: 0.17387 shift mean:   0.002 shift max:   0.028 37
r_work: 0.17383 shift mean:   0.002 shift max:   0.027 38
r_work: 0.17378 shift mean:   0.002 shift max:   0.026 39
r_work: 0.17375 shift mean:   0.002 shift max:   0.024 40
r_work: 0.17373 shift mean:   0.002 shift max:   0.023 41
r_work: 0.17371 shift mean:   0.002 shift max:   0.019 42
r_work: 0.17371 shift mean:   0.002 shift max:   0.020 43
r_work: 0.17373 shift mean:   0.001 shift max:   0.016 44
r_work: 0.17374 shift mean:   0.001 shift max:   0.017 45
r_work: 0.17377 shift mean:   0.001 shift max:   0.015 46
r_work: 0.17379 shift mean:   0.001 shift max:   0.014 47
r_work: 0.17380 shift mean:   0.001 shift max:   0.014 48
r_work: 0.17381 shift mean:   0.001 shift max:   0.013 49
r_work: 0.17381 shift mean:   0.001 shift max:   0.011 50
r_work: 0.17381 shift mean:   0.001 shift max:   0.011 51
r_work: 0.17381 shift mean:   0.001 shift max:   0.010 52
1: Rw: 0.1738 Rf: 0.2290 Rf-Rw: 0.0552 bond: 0.010 angle: 1.72 clash: 1.6 rota: 0.84 rama: f: 98.51 o: 0.37 Z: -0.15 cb: 0.40 shift start/prev: 0.248 0.045 n_fev: 52
r_work: 0.17381 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17332 shift mean:   0.001 shift max:   0.025 2
r_work: 0.17337 shift mean:   0.000 shift max:   0.003 3
r_work: 0.17344 shift mean:   0.000 shift max:   0.004 4
r_work: 0.17347 shift mean:   0.000 shift max:   0.003 5
r_work: 0.17350 shift mean:   0.000 shift max:   0.003 6
r_work: 0.17352 shift mean:   0.000 shift max:   0.002 7
r_work: 0.17353 shift mean:   0.000 shift max:   0.002 8
r_work: 0.17353 shift mean:   0.000 shift max:   0.002 9
r_work: 0.17353 shift mean:   0.000 shift max:   0.001 10
r_work: 0.17352 shift mean:   0.000 shift max:   0.001 11
r_work: 0.17352 shift mean:   0.000 shift max:   0.001 12
r_work: 0.17352 shift mean:   0.000 shift max:   0.001 13
r_work: 0.17350 shift mean:   0.000 shift max:   0.001 14
r_work: 0.17347 shift mean:   0.000 shift max:   0.002 15
r_work: 0.17343 shift mean:   0.000 shift max:   0.002 16
r_work: 0.17339 shift mean:   0.000 shift max:   0.004 17
r_work: 0.17329 shift mean:   0.001 shift max:   0.005 18
r_work: 0.17312 shift mean:   0.001 shift max:   0.010 19
r_work: 0.17305 shift mean:   0.000 shift max:   0.005 20
r_work: 0.17297 shift mean:   0.000 shift max:   0.004 21
r_work: 0.17290 shift mean:   0.000 shift max:   0.005 22
r_work: 0.17284 shift mean:   0.000 shift max:   0.004 23
r_work: 0.17278 shift mean:   0.000 shift max:   0.004 24
r_work: 0.17273 shift mean:   0.000 shift max:   0.004 25
r_work: 0.17269 shift mean:   0.000 shift max:   0.005 26
r_work: 0.17264 shift mean:   0.000 shift max:   0.005 27
r_work: 0.17258 shift mean:   0.001 shift max:   0.005 28
r_work: 0.17253 shift mean:   0.001 shift max:   0.006 29
r_work: 0.17251 shift mean:   0.001 shift max:   0.006 30
r_work: 0.17247 shift mean:   0.001 shift max:   0.007 31
r_work: 0.17247 shift mean:   0.001 shift max:   0.007 32
r_work: 0.17244 shift mean:   0.001 shift max:   0.009 33
r_work: 0.17242 shift mean:   0.001 shift max:   0.009 34
r_work: 0.17244 shift mean:   0.001 shift max:   0.010 35
r_work: 0.17243 shift mean:   0.001 shift max:   0.011 36
r_work: 0.17243 shift mean:   0.001 shift max:   0.010 37
r_work: 0.17245 shift mean:   0.001 shift max:   0.012 38
r_work: 0.17246 shift mean:   0.001 shift max:   0.009 39
r_work: 0.17247 shift mean:   0.001 shift max:   0.011 40
r_work: 0.17251 shift mean:   0.001 shift max:   0.009 41
r_work: 0.17252 shift mean:   0.001 shift max:   0.010 42
r_work: 0.17254 shift mean:   0.001 shift max:   0.009 43
r_work: 0.17256 shift mean:   0.001 shift max:   0.009 44
r_work: 0.17258 shift mean:   0.001 shift max:   0.009 45
r_work: 0.17259 shift mean:   0.001 shift max:   0.009 46
r_work: 0.17259 shift mean:   0.001 shift max:   0.009 47
r_work: 0.17261 shift mean:   0.001 shift max:   0.009 48
r_work: 0.17262 shift mean:   0.001 shift max:   0.010 49
r_work: 0.17263 shift mean:   0.001 shift max:   0.012 50
r_work: 0.17263 shift mean:   0.001 shift max:   0.011 51
r_work: 0.17262 shift mean:   0.001 shift max:   0.015 52
2: Rw: 0.1726 Rf: 0.2301 Rf-Rw: 0.0575 bond: 0.010 angle: 1.73 clash: 1.6 rota: 0.84 rama: f: 98.51 o: 0.37 Z: -0.20 cb: 0.40 shift start/prev: 0.256 0.019 n_fev: 52
r_work: 0.17262 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17243 shift mean:   0.001 shift max:   0.008 2
r_work: 0.17244 shift mean:   0.000 shift max:   0.000 3
r_work: 0.17247 shift mean:   0.000 shift max:   0.001 4
r_work: 0.17248 shift mean:   0.000 shift max:   0.001 5
r_work: 0.17249 shift mean:   0.000 shift max:   0.001 6
r_work: 0.17250 shift mean:   0.000 shift max:   0.001 7
r_work: 0.17250 shift mean:   0.000 shift max:   0.001 8
r_work: 0.17251 shift mean:   0.000 shift max:   0.001 9
r_work: 0.17251 shift mean:   0.000 shift max:   0.000 10
r_work: 0.17251 shift mean:   0.000 shift max:   0.000 11
r_work: 0.17251 shift mean:   0.000 shift max:   0.000 12
r_work: 0.17251 shift mean:   0.000 shift max:   0.000 13
r_work: 0.17250 shift mean:   0.000 shift max:   0.001 14
r_work: 0.17249 shift mean:   0.000 shift max:   0.001 15
r_work: 0.17247 shift mean:   0.000 shift max:   0.001 16
r_work: 0.17244 shift mean:   0.000 shift max:   0.002 17
r_work: 0.17239 shift mean:   0.000 shift max:   0.003 18
r_work: 0.17236 shift mean:   0.000 shift max:   0.004 19
r_work: 0.17232 shift mean:   0.000 shift max:   0.003 20
r_work: 0.17228 shift mean:   0.000 shift max:   0.003 21
r_work: 0.17224 shift mean:   0.000 shift max:   0.003 22
r_work: 0.17221 shift mean:   0.000 shift max:   0.003 23
r_work: 0.17217 shift mean:   0.000 shift max:   0.004 24
r_work: 0.17214 shift mean:   0.000 shift max:   0.003 25
r_work: 0.17209 shift mean:   0.000 shift max:   0.005 26
r_work: 0.17205 shift mean:   0.000 shift max:   0.004 27
r_work: 0.17202 shift mean:   0.001 shift max:   0.006 28
r_work: 0.17200 shift mean:   0.000 shift max:   0.006 29
r_work: 0.17197 shift mean:   0.001 shift max:   0.007 30
r_work: 0.17196 shift mean:   0.001 shift max:   0.007 31
r_work: 0.17195 shift mean:   0.001 shift max:   0.008 32
r_work: 0.17191 shift mean:   0.001 shift max:   0.008 33
r_work: 0.17189 shift mean:   0.001 shift max:   0.010 34
r_work: 0.17190 shift mean:   0.001 shift max:   0.009 35
r_work: 0.17189 shift mean:   0.001 shift max:   0.011 36
r_work: 0.17188 shift mean:   0.001 shift max:   0.010 37
r_work: 0.17188 shift mean:   0.001 shift max:   0.012 38
r_work: 0.17189 shift mean:   0.001 shift max:   0.010 39
r_work: 0.17189 shift mean:   0.001 shift max:   0.012 40
r_work: 0.17191 shift mean:   0.001 shift max:   0.009 41
r_work: 0.17193 shift mean:   0.001 shift max:   0.010 42
r_work: 0.17194 shift mean:   0.001 shift max:   0.008 43
r_work: 0.17196 shift mean:   0.001 shift max:   0.008 44
r_work: 0.17199 shift mean:   0.000 shift max:   0.007 45
r_work: 0.17200 shift mean:   0.000 shift max:   0.007 46
r_work: 0.17201 shift mean:   0.000 shift max:   0.007 47
r_work: 0.17202 shift mean:   0.001 shift max:   0.008 48
r_work: 0.17201 shift mean:   0.000 shift max:   0.007 49
r_work: 0.17202 shift mean:   0.001 shift max:   0.010 50
r_work: 0.17202 shift mean:   0.000 shift max:   0.008 51
r_work: 0.17199 shift mean:   0.001 shift max:   0.013 52
3: Rw: 0.1720 Rf: 0.2309 Rf-Rw: 0.0589 bond: 0.010 angle: 1.73 clash: 1.6 rota: 0.84 rama: f: 98.51 o: 0.37 Z: -0.21 cb: 0.40 shift start/prev: 0.260 0.016 n_fev: 52
r_work: 0.17199 shift mean:   0.000 shift max:   0.000 1
r_work: 0.17185 shift mean:   0.001 shift max:   0.023 2
r_work: 0.17192 shift mean:   0.000 shift max:   0.011 3
r_work: 0.17193 shift mean:   0.000 shift max:   0.002 4
r_work: 0.17193 shift mean:   0.000 shift max:   0.002 5
r_work: 0.17194 shift mean:   0.000 shift max:   0.001 6
r_work: 0.17194 shift mean:   0.000 shift max:   0.001 7
r_work: 0.17193 shift mean:   0.000 shift max:   0.001 8
r_work: 0.17193 shift mean:   0.000 shift max:   0.001 9
r_work: 0.17193 shift mean:   0.000 shift max:   0.001 10
r_work: 0.17194 shift mean:   0.000 shift max:   0.001 11
r_work: 0.17193 shift mean:   0.000 shift max:   0.000 12
r_work: 0.17193 shift mean:   0.000 shift max:   0.000 13
r_work: 0.17192 shift mean:   0.000 shift max:   0.000 14
r_work: 0.17192 shift mean:   0.000 shift max:   0.000 15
r_work: 0.17191 shift mean:   0.000 shift max:   0.001 16
r_work: 0.17189 shift mean:   0.000 shift max:   0.001 17
r_work: 0.17186 shift mean:   0.000 shift max:   0.001 18
r_work: 0.17181 shift mean:   0.000 shift max:   0.002 19
r_work: 0.17177 shift mean:   0.000 shift max:   0.003 20
r_work: 0.17174 shift mean:   0.000 shift max:   0.002 21
r_work: 0.17170 shift mean:   0.000 shift max:   0.002 22
r_work: 0.17168 shift mean:   0.000 shift max:   0.002 23
r_work: 0.17166 shift mean:   0.000 shift max:   0.002 24
r_work: 0.17164 shift mean:   0.000 shift max:   0.003 25
r_work: 0.17161 shift mean:   0.000 shift max:   0.002 26
r_work: 0.17158 shift mean:   0.000 shift max:   0.004 27
r_work: 0.17155 shift mean:   0.000 shift max:   0.003 28
r_work: 0.17152 shift mean:   0.000 shift max:   0.005 29
r_work: 0.17152 shift mean:   0.000 shift max:   0.004 30
r_work: 0.17150 shift mean:   0.000 shift max:   0.005 31
r_work: 0.17149 shift mean:   0.000 shift max:   0.005 32
r_work: 0.17148 shift mean:   0.000 shift max:   0.005 33
r_work: 0.17148 shift mean:   0.000 shift max:   0.005 34
r_work: 0.17149 shift mean:   0.000 shift max:   0.005 35
r_work: 0.17149 shift mean:   0.000 shift max:   0.006 36
r_work: 0.17149 shift mean:   0.000 shift max:   0.006 37
r_work: 0.17149 shift mean:   0.000 shift max:   0.006 38
r_work: 0.17149 shift mean:   0.000 shift max:   0.008 39
r_work: 0.17149 shift mean:   0.000 shift max:   0.007 40
r_work: 0.17150 shift mean:   0.000 shift max:   0.008 41
r_work: 0.17149 shift mean:   0.000 shift max:   0.008 42
r_work: 0.17150 shift mean:   0.000 shift max:   0.008 43
r_work: 0.17151 shift mean:   0.000 shift max:   0.007 44
r_work: 0.17152 shift mean:   0.000 shift max:   0.007 45
r_work: 0.17153 shift mean:   0.000 shift max:   0.006 46
r_work: 0.17155 shift mean:   0.000 shift max:   0.006 47
r_work: 0.17155 shift mean:   0.000 shift max:   0.006 48
r_work: 0.17155 shift mean:   0.000 shift max:   0.005 49
r_work: 0.17156 shift mean:   0.000 shift max:   0.006 50
r_work: 0.17155 shift mean:   0.000 shift max:   0.006 51
r_work: 0.17155 shift mean:   0.000 shift max:   0.007 52
4: Rw: 0.1715 Rf: 0.2321 Rf-Rw: 0.0605 bond: 0.010 angle: 1.74 clash: 1.6 rota: 0.84 rama: f: 98.14 o: 0.37 Z: -0.29 cb: 0.40 shift start/prev: 0.264 0.010 n_fev: 52
At refinement end:
 Rw: 0.1715 Rf: 0.2321 Rf-Rw: 0.0605 bond: 0.010 angle: 1.74 clash: 1.6 rota: 0.84 rama: f: 98.14 o: 0.37 Z: -0.29 cb: 0.40 shift start/prev: 0.264 0.010 
Best Rwork, Rfree (after refinement): 0.1715 0.2321
See 2h1g_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 623.76 seconds
wall clock time: 10 minutes 47.41 seconds (647.41 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)