Starting qr.refine
on Tue May 21 01:31:56 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2yhj/2yhj.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2yhj.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/2yhj/2yhj.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2yhj/2yhj.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2yhj.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2yhj.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)=0.6106 0.6143 0.4621 n_refl.: 11707
       re-set all scales: r(all,work,free)=0.6106 0.6143 0.4621 n_refl.: 11707
         remove outliers: r(all,work,free)=0.6109 0.6146 0.4621 n_refl.: 11703
bulk-solvent and scaling: r(all,work,free)=0.3179 0.3169 0.3397 n_refl.: 11703
         remove outliers: r(all,work,free)=0.3179 0.3169 0.3397 n_refl.: 11703
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 65.196-20.791  100.00    98     1 0.3906  4898.076  4549.473 4.056 1.206 0.380
 20.447-16.215  100.00    96     3 0.3353  3443.092  3203.161 3.116 1.193 0.350
 16.132-12.745  100.00   194    11 0.2921  3334.589  3089.119 3.142 1.174 0.340
 12.705-10.080  100.00   377    16 0.2709  3132.819  2878.496 3.016 1.144 0.320
 10.040-7.926   100.00   749    47 0.2638  2428.331  2254.677 2.970 1.096 0.290
  7.906-6.254    99.81  1487    80 0.3023  1499.220  1365.858 2.905 1.018 0.230
  6.249-4.933   100.00  3011   157 0.3200  1295.150  1137.818 3.277 0.891 0.220
  4.931-4.001    99.68  5136   240 0.3427  1091.543   948.870 4.112 0.706 0.130

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=3.2190   b_overall=9.0331  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.3169 r_free=0.3397
-------------------------------------------------------------------------------
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 TYR  139": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  156": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  261": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A ASP  292": "OD1" <-> "OD2"
    Residue "B TYR  139": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B TYR  156": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B PHE  261": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "B ASP  292": "OD1" <-> "OD2"
    Residue "B TYR  310": "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: 8784
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 4392
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 285, 4392
          Classifications: {'peptide': 285}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 7, 'TRANS': 277}
    Chain: "B"
      Number of atoms: 4392
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 285, 4392
          Classifications: {'peptide': 285}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PTRANS': 7, 'TRANS': 277}
  Time building chain proxies: 1.09, per 1000 atoms: 0.12
  Number of scatterers: 8784
  At special positions: 0
  Unit cell: (159.697, 159.697, 159.697, 90, 90, 90)
  Space group: P 21 3 (No. 198)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S       4     16.00
     O     904      8.00
     N     728      7.00
     C    2814      6.00
     H    4334      1.00
    sf(0) = scattering factor at diffraction angle 0.

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

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.50
        Amino acid           : False - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 1.64
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1052

  Time building geometry restraints manager: 1.93 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: 4332
        1.13 -     1.29: 758
        1.29 -     1.46: 1846
        1.46 -     1.63: 1930
        1.63 -     1.80: 6
  Bond restraints: 8872
  Sorted by residual:
  bond pdb=" ND1 HIS B 241 "
       pdb=" CE1 HIS B 241 "
    ideal  model  delta    sigma   weight residual
    1.321  1.351 -0.030 1.00e-02 1.00e+04 9.21e+00
  bond pdb=" ND1 HIS A 241 "
       pdb=" CE1 HIS A 241 "
    ideal  model  delta    sigma   weight residual
    1.321  1.351 -0.030 1.00e-02 1.00e+04 9.03e+00
  bond pdb=" SG  CYS B 186 "
       pdb=" HG  CYS B 186 "
    ideal  model  delta    sigma   weight residual
    1.300  1.347 -0.047 2.00e-02 2.50e+03 5.54e+00
  bond pdb=" SG  CYS A 186 "
       pdb=" HG  CYS A 186 "
    ideal  model  delta    sigma   weight residual
    1.300  1.345 -0.045 2.00e-02 2.50e+03 5.10e+00
  bond pdb=" CE1 HIS B 285 "
       pdb=" NE2 HIS B 285 "
    ideal  model  delta    sigma   weight residual
    1.321  1.340 -0.019 1.00e-02 1.00e+04 3.58e+00
  ... (remaining 8867 not shown)

  Histogram of bond angle deviations from ideal:
       96.45 -   103.94: 53
      103.94 -   111.44: 8994
      111.44 -   118.94: 3365
      118.94 -   126.43: 3469
      126.43 -   133.93: 77
  Bond angle restraints: 15958
  Sorted by residual:
  angle pdb=" CA  ASN B 148 "
        pdb=" CB  ASN B 148 "
        pdb=" CG  ASN B 148 "
      ideal   model   delta    sigma   weight residual
     112.60  117.52   -4.92 1.00e+00 1.00e+00 2.42e+01
  angle pdb=" CA  ASN B 269 "
        pdb=" CB  ASN B 269 "
        pdb=" CG  ASN B 269 "
      ideal   model   delta    sigma   weight residual
     112.60  108.09    4.51 1.00e+00 1.00e+00 2.03e+01
  angle pdb=" CD2 HIS A 241 "
        pdb=" NE2 HIS A 241 "
        pdb=" CE1 HIS A 241 "
      ideal   model   delta    sigma   weight residual
     109.00  104.80    4.20 1.00e+00 1.00e+00 1.76e+01
  angle pdb=" CD2 HIS B 241 "
        pdb=" NE2 HIS B 241 "
        pdb=" CE1 HIS B 241 "
      ideal   model   delta    sigma   weight residual
     109.00  104.81    4.19 1.00e+00 1.00e+00 1.76e+01
  angle pdb=" CA  ASN A 309 "
        pdb=" CB  ASN A 309 "
        pdb=" CG  ASN A 309 "
      ideal   model   delta    sigma   weight residual
     112.60  116.59   -3.99 1.00e+00 1.00e+00 1.59e+01
  ... (remaining 15953 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.22: 3948
       17.22 -    34.43: 144
       34.43 -    51.65: 70
       51.65 -    68.86: 41
       68.86 -    86.08: 7
  Dihedral angle restraints: 4210
    sinusoidal: 2252
      harmonic: 1958
  Sorted by residual:
  dihedral pdb=" CA  TYR A 264 "
           pdb=" C   TYR A 264 "
           pdb=" N   SER A 265 "
           pdb=" CA  SER A 265 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  153.78   26.22     0      5.00e+00 4.00e-02 2.75e+01
  dihedral pdb=" CA  TYR B 264 "
           pdb=" C   TYR B 264 "
           pdb=" N   SER B 265 "
           pdb=" CA  SER B 265 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  154.05   25.95     0      5.00e+00 4.00e-02 2.69e+01
  dihedral pdb=" CA  GLN B  73 "
           pdb=" C   GLN B  73 "
           pdb=" N   SER B  74 "
           pdb=" CA  SER B  74 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.05   22.95     0      5.00e+00 4.00e-02 2.11e+01
  ... (remaining 4207 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.074: 406
       0.074 -    0.149: 204
       0.149 -    0.223: 67
       0.223 -    0.297: 17
       0.297 -    0.372: 6
  Chirality restraints: 700
  Sorted by residual:
  chirality pdb=" CA  ASN A  66 "
            pdb=" N   ASN A  66 "
            pdb=" C   ASN A  66 "
            pdb=" CB  ASN A  66 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.14    0.37 2.00e-01 2.50e+01 3.45e+00
  chirality pdb=" CA  ASN B 269 "
            pdb=" N   ASN B 269 "
            pdb=" C   ASN B 269 "
            pdb=" CB  ASN B 269 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.16    0.35 2.00e-01 2.50e+01 3.12e+00
  chirality pdb=" CA  ASN B  66 "
            pdb=" N   ASN B  66 "
            pdb=" C   ASN B  66 "
            pdb=" CB  ASN B  66 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.17    0.34 2.00e-01 2.50e+01 2.90e+00
  ... (remaining 697 not shown)

  Planarity restraints: 1346
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 116 "    0.142 9.50e-02 1.11e+02   1.26e-01 3.10e+02
        pdb=" NE  ARG A 116 "    0.027 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 116 "    0.017 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 116 "   -0.098 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 116 "    0.130 2.00e-02 2.50e+03
        pdb="HH11 ARG A 116 "   -0.110 2.00e-02 2.50e+03
        pdb="HH12 ARG A 116 "    0.218 2.00e-02 2.50e+03
        pdb="HH21 ARG A 116 "    0.000 2.00e-02 2.50e+03
        pdb="HH22 ARG A 116 "   -0.190 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 116 "   -0.165 9.50e-02 1.11e+02   1.27e-01 2.99e+02
        pdb=" NE  ARG B 116 "   -0.012 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 116 "   -0.006 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 116 "    0.095 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 116 "   -0.110 2.00e-02 2.50e+03
        pdb="HH11 ARG B 116 "    0.094 2.00e-02 2.50e+03
        pdb="HH12 ARG B 116 "   -0.218 2.00e-02 2.50e+03
        pdb="HH21 ARG B 116 "   -0.034 2.00e-02 2.50e+03
        pdb="HH22 ARG B 116 "    0.199 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 185 "   -0.113 9.50e-02 1.11e+02   1.18e-01 2.83e+02
        pdb=" NE  ARG B 185 "   -0.017 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 185 "   -0.067 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 185 "   -0.143 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 185 "   -0.114 2.00e-02 2.50e+03
        pdb="HH11 ARG B 185 "    0.216 2.00e-02 2.50e+03
        pdb="HH12 ARG B 185 "   -0.075 2.00e-02 2.50e+03
        pdb="HH21 ARG B 185 "    0.087 2.00e-02 2.50e+03
        pdb="HH22 ARG B 185 "    0.118 2.00e-02 2.50e+03
  ... (remaining 1343 not shown)

  Histogram of nonbonded interaction distances:
        1.51 -     2.13: 604
        2.13 -     2.75: 14895
        2.75 -     3.36: 25727
        3.36 -     3.98: 36319
        3.98 -     4.60: 53488
  Nonbonded interactions: 131033
  Sorted by model distance:
  nonbonded pdb=" OE2 GLU A  67 "
            pdb=" HG2 GLN B  61 "
     model   vdw sym.op.
     1.510 2.570 y-1/2,-z+3/2,-x+2
  nonbonded pdb=" HB  THR A  68 "
            pdb=" HB  THR B  70 "
     model   vdw sym.op.
     1.594 2.340 y-1/2,-z+3/2,-x+2
  nonbonded pdb=" OE2 GLU A 198 "
            pdb=" HH  TYR A 264 "
     model   vdw
     1.644 1.800
  nonbonded pdb=" OD2 ASP A 201 "
            pdb=" HZ2 LYS A 237 "
     model   vdw
     1.658 1.800
  nonbonded pdb=" OE2 GLU B 198 "
            pdb=" HH  TYR B 264 "
     model   vdw
     1.667 1.800
  ... (remaining 131028 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     904      7.97       2
   N     728      6.97       2
   C    2814      5.97       2
   H    4334      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: 0.3169 Rf: 0.3397 Rf-Rw: 0.0229 bond: 0.009 angle: 1.50 clash: 0.0 rota: 0.40 rama: f: 97.88 o: 0.00 Z: -0.98 cb: 0.00 shift start/prev: 0.022 0.022 
Optimal weight search:
Data weight (initial): 297.99315868043016
r_work: 0.31686 shift mean:   0.000 shift max:   0.000 1
r_work: 0.31545 shift mean:   0.003 shift max:   0.200 2
r_work: 0.31545 shift mean:   0.000 shift max:   0.000 3
r_work: 0.31557 shift mean:   0.000 shift max:   0.018 4
r_work: 0.31565 shift mean:   0.000 shift max:   0.015 5
r_work: 0.31567 shift mean:   0.000 shift max:   0.011 6
r_work: 0.31567 shift mean:   0.000 shift max:   0.008 7
r_work: 0.31564 shift mean:   0.000 shift max:   0.008 8
r_work: 0.31558 shift mean:   0.000 shift max:   0.009 9
r_work: 0.31553 shift mean:   0.000 shift max:   0.010 10
r_work: 0.31545 shift mean:   0.000 shift max:   0.011 11
r_work: 0.31535 shift mean:   0.000 shift max:   0.012 12
r_work: 0.31523 shift mean:   0.000 shift max:   0.014 13
r_work: 0.31507 shift mean:   0.001 shift max:   0.017 14
r_work: 0.31482 shift mean:   0.001 shift max:   0.023 15
r_work: 0.31446 shift mean:   0.001 shift max:   0.031 16
r_work: 0.31383 shift mean:   0.002 shift max:   0.046 17
r_work: 0.31337 shift mean:   0.001 shift max:   0.033 18
r_work: 0.31285 shift mean:   0.002 shift max:   0.035 19
r_work: 0.31217 shift mean:   0.002 shift max:   0.042 20
r_work: 0.31160 shift mean:   0.002 shift max:   0.037 21
r_work: 0.31085 shift mean:   0.002 shift max:   0.049 22
r_work: 0.31037 shift mean:   0.002 shift max:   0.034 23
r_work: 0.30974 shift mean:   0.002 shift max:   0.040 24
r_work: 0.30914 shift mean:   0.002 shift max:   0.039 25
r_work: 0.30856 shift mean:   0.002 shift max:   0.034 26
r_work: 0.30791 shift mean:   0.003 shift max:   0.041 27
r_work: 0.30742 shift mean:   0.002 shift max:   0.033 28
r_work: 0.30683 shift mean:   0.003 shift max:   0.039 29
r_work: 0.30630 shift mean:   0.002 shift max:   0.034 30
r_work: 0.30576 shift mean:   0.003 shift max:   0.036 31
r_work: 0.30529 shift mean:   0.003 shift max:   0.033 32
r_work: 0.30479 shift mean:   0.003 shift max:   0.033 33
r_work: 0.30436 shift mean:   0.003 shift max:   0.030 34
r_work: 0.30390 shift mean:   0.003 shift max:   0.032 35
r_work: 0.30346 shift mean:   0.003 shift max:   0.030 36
r_work: 0.30304 shift mean:   0.003 shift max:   0.030 37
r_work: 0.30265 shift mean:   0.003 shift max:   0.029 38
r_work: 0.30230 shift mean:   0.003 shift max:   0.030 39
r_work: 0.30196 shift mean:   0.003 shift max:   0.031 40
r_work: 0.30166 shift mean:   0.003 shift max:   0.031 41
r_work: 0.30136 shift mean:   0.002 shift max:   0.030 42
r_work: 0.30108 shift mean:   0.003 shift max:   0.033 43
r_work: 0.30084 shift mean:   0.002 shift max:   0.029 44
r_work: 0.30062 shift mean:   0.003 shift max:   0.031 45
r_work: 0.30041 shift mean:   0.002 shift max:   0.029 46
r_work: 0.30021 shift mean:   0.002 shift max:   0.033 47
r_work: 0.30000 shift mean:   0.002 shift max:   0.031 48
r_work: 0.29984 shift mean:   0.002 shift max:   0.034 49
r_work: 0.29969 shift mean:   0.002 shift max:   0.033 50
r_work: 0.29956 shift mean:   0.002 shift max:   0.034 51
r_work: 0.29945 shift mean:   0.002 shift max:   0.032 52
r_work: 0.29935 shift mean:   0.002 shift max:   0.034 53
r_work: 0.29927 shift mean:   0.002 shift max:   0.030 54
r_work: 0.29921 shift mean:   0.002 shift max:   0.034 55
r_work: 0.29912 shift mean:   0.002 shift max:   0.028 56
r_work: 0.29901 shift mean:   0.002 shift max:   0.030 57
r_work: 0.29895 shift mean:   0.002 shift max:   0.028 58
r_work: 0.29888 shift mean:   0.002 shift max:   0.026 59
r_work: 0.29880 shift mean:   0.002 shift max:   0.025 60
r_work: 0.29873 shift mean:   0.001 shift max:   0.019 61
r_work: 0.29868 shift mean:   0.002 shift max:   0.019 62
r_work: 0.29864 shift mean:   0.001 shift max:   0.014 63
r_work: 0.29858 shift mean:   0.001 shift max:   0.018 64
r_work: 0.29853 shift mean:   0.001 shift max:   0.018 65
r_work: 0.29849 shift mean:   0.001 shift max:   0.018 66
r_work: 0.29843 shift mean:   0.002 shift max:   0.020 67
r_work: 0.29838 shift mean:   0.002 shift max:   0.018 68
r_work: 0.29834 shift mean:   0.001 shift max:   0.018 69
r_work: 0.29829 shift mean:   0.002 shift max:   0.020 70
r_work: 0.29823 shift mean:   0.002 shift max:   0.019 71
r_work: 0.29819 shift mean:   0.001 shift max:   0.018 72
r_work: 0.29814 shift mean:   0.002 shift max:   0.020 73
r_work: 0.29813 shift mean:   0.001 shift max:   0.018 74
r_work: 0.29807 shift mean:   0.002 shift max:   0.021 75
r_work: 0.29804 shift mean:   0.001 shift max:   0.018 76
r_work: 0.29798 shift mean:   0.002 shift max:   0.022 77
r_work: 0.29795 shift mean:   0.001 shift max:   0.018 78
r_work: 0.29789 shift mean:   0.002 shift max:   0.023 79
r_work: 0.29786 shift mean:   0.001 shift max:   0.019 80
r_work: 0.29781 shift mean:   0.002 shift max:   0.023 81
r_work: 0.29775 shift mean:   0.001 shift max:   0.021 82
r_work: 0.29770 shift mean:   0.001 shift max:   0.021 83
r_work: 0.29764 shift mean:   0.001 shift max:   0.021 84
r_work: 0.29759 shift mean:   0.001 shift max:   0.018 85
r_work: 0.29753 shift mean:   0.001 shift max:   0.018 86
r_work: 0.29747 shift mean:   0.001 shift max:   0.016 87
r_work: 0.29742 shift mean:   0.001 shift max:   0.013 88
r_work: 0.29737 shift mean:   0.001 shift max:   0.015 89
r_work: 0.29731 shift mean:   0.001 shift max:   0.011 90
r_work: 0.29724 shift mean:   0.001 shift max:   0.014 91
r_work: 0.29717 shift mean:   0.001 shift max:   0.013 92
r_work: 0.29709 shift mean:   0.001 shift max:   0.016 93
r_work: 0.29703 shift mean:   0.001 shift max:   0.016 94
r_work: 0.29696 shift mean:   0.001 shift max:   0.016 95
r_work: 0.29689 shift mean:   0.001 shift max:   0.018 96
r_work: 0.29683 shift mean:   0.001 shift max:   0.017 97
r_work: 0.29675 shift mean:   0.001 shift max:   0.018 98
r_work: 0.29666 shift mean:   0.001 shift max:   0.021 99
r_work: 0.29658 shift mean:   0.001 shift max:   0.016 100
r_work: 0.29650 shift mean:   0.002 shift max:   0.026 101
r_work: 0.29643 shift mean:   0.001 shift max:   0.019 102
0: Rw: 0.2964 Rf: 0.3372 Rf-Rw: 0.0407 bond: 0.009 angle: 1.54 clash: 0.0 rota: 0.40 rama: f: 97.88 o: 0.00 Z: -0.96 cb: 0.00 shift start/prev: 0.143 0.122 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.2964 Rf: 0.3372 Rf-Rw: 0.0407 bond: 0.009 angle: 1.54 clash: 0.0 rota: 0.40 rama: f: 97.88 o: 0.00 Z: -0.96 cb: 0.00 shift start/prev: 0.143 0.122 rws(prev):  1.000 rws:  0.667 n_fev: 102 (NEXT)
r_work: 0.31686 shift mean:   0.000 shift max:   0.000 1
r_work: 0.31478 shift mean:   0.004 shift max:   0.200 2
r_work: 0.31478 shift mean:   0.000 shift max:   0.000 3
r_work: 0.31495 shift mean:   0.000 shift max:   0.017 4
r_work: 0.31506 shift mean:   0.000 shift max:   0.014 5
r_work: 0.31509 shift mean:   0.000 shift max:   0.011 6
r_work: 0.31507 shift mean:   0.000 shift max:   0.008 7
r_work: 0.31500 shift mean:   0.000 shift max:   0.010 8
r_work: 0.31491 shift mean:   0.000 shift max:   0.011 9
r_work: 0.31480 shift mean:   0.000 shift max:   0.011 10
r_work: 0.31467 shift mean:   0.000 shift max:   0.012 11
r_work: 0.31451 shift mean:   0.001 shift max:   0.013 12
r_work: 0.31429 shift mean:   0.001 shift max:   0.016 13
r_work: 0.31399 shift mean:   0.001 shift max:   0.021 14
r_work: 0.31351 shift mean:   0.001 shift max:   0.029 15
r_work: 0.31279 shift mean:   0.002 shift max:   0.040 16
r_work: 0.31179 shift mean:   0.003 shift max:   0.054 17
r_work: 0.31098 shift mean:   0.002 shift max:   0.040 18
r_work: 0.30991 shift mean:   0.003 shift max:   0.050 19
r_work: 0.30910 shift mean:   0.002 shift max:   0.036 20
r_work: 0.30821 shift mean:   0.003 shift max:   0.041 21
r_work: 0.30720 shift mean:   0.003 shift max:   0.049 22
r_work: 0.30637 shift mean:   0.003 shift max:   0.041 23
r_work: 0.30536 shift mean:   0.004 shift max:   0.049 24
r_work: 0.30463 shift mean:   0.003 shift max:   0.038 25
r_work: 0.30379 shift mean:   0.003 shift max:   0.041 26
r_work: 0.30304 shift mean:   0.003 shift max:   0.037 27
r_work: 0.30235 shift mean:   0.003 shift max:   0.036 28
r_work: 0.30161 shift mean:   0.004 shift max:   0.038 29
r_work: 0.30093 shift mean:   0.004 shift max:   0.036 30
r_work: 0.30028 shift mean:   0.004 shift max:   0.038 31
r_work: 0.29968 shift mean:   0.004 shift max:   0.037 32
r_work: 0.29910 shift mean:   0.004 shift max:   0.036 33
r_work: 0.29857 shift mean:   0.004 shift max:   0.034 34
r_work: 0.29807 shift mean:   0.004 shift max:   0.034 35
r_work: 0.29760 shift mean:   0.004 shift max:   0.031 36
r_work: 0.29716 shift mean:   0.004 shift max:   0.030 37
r_work: 0.29675 shift mean:   0.003 shift max:   0.028 38
r_work: 0.29641 shift mean:   0.003 shift max:   0.030 39
r_work: 0.29609 shift mean:   0.003 shift max:   0.029 40
r_work: 0.29578 shift mean:   0.003 shift max:   0.031 41
r_work: 0.29550 shift mean:   0.003 shift max:   0.029 42
r_work: 0.29525 shift mean:   0.003 shift max:   0.032 43
r_work: 0.29500 shift mean:   0.003 shift max:   0.030 44
r_work: 0.29479 shift mean:   0.003 shift max:   0.031 45
r_work: 0.29460 shift mean:   0.003 shift max:   0.031 46
r_work: 0.29439 shift mean:   0.003 shift max:   0.032 47
r_work: 0.29422 shift mean:   0.003 shift max:   0.031 48
r_work: 0.29407 shift mean:   0.003 shift max:   0.032 49
r_work: 0.29391 shift mean:   0.003 shift max:   0.033 50
r_work: 0.29377 shift mean:   0.003 shift max:   0.034 51
r_work: 0.29364 shift mean:   0.002 shift max:   0.033 52
r_work: 0.29354 shift mean:   0.003 shift max:   0.036 53
r_work: 0.29343 shift mean:   0.002 shift max:   0.032 54
r_work: 0.29333 shift mean:   0.002 shift max:   0.034 55
r_work: 0.29322 shift mean:   0.002 shift max:   0.032 56
r_work: 0.29312 shift mean:   0.002 shift max:   0.033 57
r_work: 0.29301 shift mean:   0.002 shift max:   0.030 58
r_work: 0.29290 shift mean:   0.002 shift max:   0.028 59
r_work: 0.29282 shift mean:   0.002 shift max:   0.027 60
r_work: 0.29271 shift mean:   0.002 shift max:   0.022 61
r_work: 0.29263 shift mean:   0.002 shift max:   0.021 62
r_work: 0.29256 shift mean:   0.002 shift max:   0.017 63
r_work: 0.29250 shift mean:   0.002 shift max:   0.016 64
r_work: 0.29242 shift mean:   0.002 shift max:   0.018 65
r_work: 0.29235 shift mean:   0.002 shift max:   0.018 66
r_work: 0.29231 shift mean:   0.002 shift max:   0.020 67
r_work: 0.29224 shift mean:   0.002 shift max:   0.020 68
r_work: 0.29220 shift mean:   0.002 shift max:   0.019 69
r_work: 0.29213 shift mean:   0.002 shift max:   0.022 70
r_work: 0.29210 shift mean:   0.001 shift max:   0.017 71
r_work: 0.29204 shift mean:   0.002 shift max:   0.020 72
r_work: 0.29200 shift mean:   0.002 shift max:   0.018 73
r_work: 0.29196 shift mean:   0.002 shift max:   0.018 74
r_work: 0.29192 shift mean:   0.002 shift max:   0.020 75
r_work: 0.29188 shift mean:   0.002 shift max:   0.019 76
r_work: 0.29184 shift mean:   0.002 shift max:   0.020 77
r_work: 0.29181 shift mean:   0.002 shift max:   0.021 78
r_work: 0.29178 shift mean:   0.002 shift max:   0.023 79
r_work: 0.29173 shift mean:   0.002 shift max:   0.021 80
r_work: 0.29170 shift mean:   0.002 shift max:   0.026 81
r_work: 0.29168 shift mean:   0.002 shift max:   0.020 82
r_work: 0.29162 shift mean:   0.002 shift max:   0.026 83
r_work: 0.29159 shift mean:   0.002 shift max:   0.020 84
r_work: 0.29155 shift mean:   0.002 shift max:   0.023 85
r_work: 0.29153 shift mean:   0.002 shift max:   0.022 86
r_work: 0.29149 shift mean:   0.002 shift max:   0.021 87
r_work: 0.29144 shift mean:   0.002 shift max:   0.022 88
r_work: 0.29140 shift mean:   0.001 shift max:   0.019 89
r_work: 0.29136 shift mean:   0.001 shift max:   0.020 90
r_work: 0.29131 shift mean:   0.001 shift max:   0.017 91
r_work: 0.29127 shift mean:   0.001 shift max:   0.015 92
r_work: 0.29123 shift mean:   0.001 shift max:   0.017 93
r_work: 0.29119 shift mean:   0.001 shift max:   0.013 94
r_work: 0.29114 shift mean:   0.001 shift max:   0.014 95
r_work: 0.29110 shift mean:   0.001 shift max:   0.013 96
r_work: 0.29104 shift mean:   0.001 shift max:   0.012 97
r_work: 0.29099 shift mean:   0.001 shift max:   0.012 98
r_work: 0.29094 shift mean:   0.001 shift max:   0.013 99
r_work: 0.29088 shift mean:   0.001 shift max:   0.013 100
r_work: 0.29083 shift mean:   0.001 shift max:   0.012 101
r_work: 0.29080 shift mean:   0.001 shift max:   0.012 102
1: Rw: 0.2908 Rf: 0.3377 Rf-Rw: 0.0469 bond: 0.009 angle: 1.56 clash: 0.0 rota: 0.60 rama: f: 97.70 o: 0.00 Z: -0.99 cb: 0.00 shift start/prev: 0.175 0.039 rws(prev):  0.667 rws:  0.667 n_fev: 102
1: Rw: 0.2908 Rf: 0.3377 Rf-Rw: 0.0469 bond: 0.009 angle: 1.56 clash: 0.0 rota: 0.60 rama: f: 97.70 o: 0.00 Z: -0.99 cb: 0.00 shift start/prev: 0.175 0.039 rws(prev):  0.667 rws:  0.444 n_fev: 102 (NEXT)
r_work: 0.31686 shift mean:   0.000 shift max:   0.000 1
r_work: 0.31379 shift mean:   0.005 shift max:   0.200 2
r_work: 0.31379 shift mean:   0.000 shift max:   0.000 3
r_work: 0.31403 shift mean:   0.000 shift max:   0.016 4
r_work: 0.31416 shift mean:   0.000 shift max:   0.014 5
r_work: 0.31418 shift mean:   0.000 shift max:   0.010 6
r_work: 0.31412 shift mean:   0.000 shift max:   0.009 7
r_work: 0.31398 shift mean:   0.001 shift max:   0.012 8
r_work: 0.31381 shift mean:   0.001 shift max:   0.014 9
r_work: 0.31361 shift mean:   0.001 shift max:   0.014 10
r_work: 0.31337 shift mean:   0.001 shift max:   0.015 11
r_work: 0.31307 shift mean:   0.001 shift max:   0.017 12
r_work: 0.31264 shift mean:   0.001 shift max:   0.021 13
r_work: 0.31201 shift mean:   0.002 shift max:   0.029 14
r_work: 0.31106 shift mean:   0.002 shift max:   0.040 15
r_work: 0.30935 shift mean:   0.004 shift max:   0.067 16
r_work: 0.30821 shift mean:   0.003 shift max:   0.044 17
r_work: 0.30697 shift mean:   0.004 shift max:   0.043 18
r_work: 0.30528 shift mean:   0.005 shift max:   0.058 19
r_work: 0.30411 shift mean:   0.004 shift max:   0.044 20
r_work: 0.30266 shift mean:   0.005 shift max:   0.054 21
r_work: 0.30167 shift mean:   0.004 shift max:   0.041 22
r_work: 0.30060 shift mean:   0.004 shift max:   0.044 23
r_work: 0.29933 shift mean:   0.005 shift max:   0.057 24
r_work: 0.29848 shift mean:   0.004 shift max:   0.041 25
r_work: 0.29743 shift mean:   0.005 shift max:   0.054 26
r_work: 0.29671 shift mean:   0.004 shift max:   0.040 27
r_work: 0.29594 shift mean:   0.005 shift max:   0.046 28
r_work: 0.29518 shift mean:   0.005 shift max:   0.048 29
r_work: 0.29456 shift mean:   0.004 shift max:   0.041 30
r_work: 0.29386 shift mean:   0.006 shift max:   0.050 31
r_work: 0.29334 shift mean:   0.004 shift max:   0.037 32
r_work: 0.29279 shift mean:   0.005 shift max:   0.040 33
r_work: 0.29234 shift mean:   0.005 shift max:   0.035 34
r_work: 0.29194 shift mean:   0.005 shift max:   0.033 35
r_work: 0.29156 shift mean:   0.005 shift max:   0.032 36
r_work: 0.29119 shift mean:   0.004 shift max:   0.028 37
r_work: 0.29086 shift mean:   0.004 shift max:   0.028 38
r_work: 0.29057 shift mean:   0.004 shift max:   0.028 39
r_work: 0.29029 shift mean:   0.004 shift max:   0.029 40
r_work: 0.29002 shift mean:   0.004 shift max:   0.030 41
r_work: 0.28978 shift mean:   0.004 shift max:   0.031 42
r_work: 0.28957 shift mean:   0.004 shift max:   0.033 43
r_work: 0.28937 shift mean:   0.004 shift max:   0.034 44
r_work: 0.28915 shift mean:   0.004 shift max:   0.035 45
r_work: 0.28898 shift mean:   0.004 shift max:   0.035 46
r_work: 0.28881 shift mean:   0.003 shift max:   0.033 47
r_work: 0.28863 shift mean:   0.004 shift max:   0.034 48
r_work: 0.28847 shift mean:   0.003 shift max:   0.031 49
r_work: 0.28833 shift mean:   0.003 shift max:   0.032 50
r_work: 0.28821 shift mean:   0.003 shift max:   0.031 51
r_work: 0.28808 shift mean:   0.003 shift max:   0.034 52
r_work: 0.28796 shift mean:   0.003 shift max:   0.033 53
r_work: 0.28782 shift mean:   0.003 shift max:   0.034 54
r_work: 0.28771 shift mean:   0.003 shift max:   0.033 55
r_work: 0.28760 shift mean:   0.003 shift max:   0.034 56
r_work: 0.28747 shift mean:   0.003 shift max:   0.032 57
r_work: 0.28736 shift mean:   0.003 shift max:   0.032 58
r_work: 0.28725 shift mean:   0.003 shift max:   0.030 59
r_work: 0.28712 shift mean:   0.003 shift max:   0.029 60
r_work: 0.28702 shift mean:   0.002 shift max:   0.026 61
r_work: 0.28690 shift mean:   0.002 shift max:   0.024 62
r_work: 0.28683 shift mean:   0.002 shift max:   0.021 63
r_work: 0.28675 shift mean:   0.002 shift max:   0.020 64
r_work: 0.28666 shift mean:   0.002 shift max:   0.019 65
r_work: 0.28659 shift mean:   0.002 shift max:   0.021 66
r_work: 0.28653 shift mean:   0.002 shift max:   0.020 67
r_work: 0.28646 shift mean:   0.002 shift max:   0.021 68
r_work: 0.28639 shift mean:   0.002 shift max:   0.020 69
r_work: 0.28633 shift mean:   0.002 shift max:   0.022 70
r_work: 0.28628 shift mean:   0.002 shift max:   0.020 71
r_work: 0.28626 shift mean:   0.002 shift max:   0.021 72
r_work: 0.28620 shift mean:   0.002 shift max:   0.019 73
r_work: 0.28615 shift mean:   0.002 shift max:   0.020 74
r_work: 0.28611 shift mean:   0.002 shift max:   0.019 75
r_work: 0.28608 shift mean:   0.002 shift max:   0.019 76
r_work: 0.28605 shift mean:   0.002 shift max:   0.019 77
r_work: 0.28602 shift mean:   0.002 shift max:   0.021 78
r_work: 0.28598 shift mean:   0.002 shift max:   0.020 79
r_work: 0.28595 shift mean:   0.002 shift max:   0.021 80
r_work: 0.28590 shift mean:   0.002 shift max:   0.022 81
r_work: 0.28585 shift mean:   0.002 shift max:   0.020 82
r_work: 0.28582 shift mean:   0.002 shift max:   0.022 83
r_work: 0.28578 shift mean:   0.002 shift max:   0.019 84
r_work: 0.28574 shift mean:   0.002 shift max:   0.021 85
r_work: 0.28568 shift mean:   0.002 shift max:   0.018 86
r_work: 0.28564 shift mean:   0.002 shift max:   0.018 87
r_work: 0.28561 shift mean:   0.002 shift max:   0.016 88
r_work: 0.28553 shift mean:   0.002 shift max:   0.017 89
r_work: 0.28547 shift mean:   0.002 shift max:   0.013 90
r_work: 0.28542 shift mean:   0.002 shift max:   0.014 91
r_work: 0.28539 shift mean:   0.002 shift max:   0.011 92
r_work: 0.28532 shift mean:   0.002 shift max:   0.014 93
r_work: 0.28526 shift mean:   0.002 shift max:   0.013 94
r_work: 0.28521 shift mean:   0.002 shift max:   0.014 95
r_work: 0.28514 shift mean:   0.002 shift max:   0.015 96
r_work: 0.28507 shift mean:   0.002 shift max:   0.013 97
r_work: 0.28500 shift mean:   0.002 shift max:   0.015 98
r_work: 0.28494 shift mean:   0.002 shift max:   0.014 99
r_work: 0.28489 shift mean:   0.002 shift max:   0.014 100
r_work: 0.28483 shift mean:   0.002 shift max:   0.016 101
r_work: 0.28479 shift mean:   0.001 shift max:   0.011 102
2: Rw: 0.2848 Rf: 0.3395 Rf-Rw: 0.0547 bond: 0.010 angle: 1.61 clash: 0.2 rota: 0.40 rama: f: 97.17 o: 0.00 Z: -1.09 cb: 0.00 shift start/prev: 0.213 0.046 rws(prev):  0.444 rws:  0.444 n_fev: 102
2: Rw: 0.2848 Rf: 0.3395 Rf-Rw: 0.0547 bond: 0.010 angle: 1.61 clash: 0.2 rota: 0.40 rama: f: 97.17 o: 0.00 Z: -1.09 cb: 0.00 shift start/prev: 0.213 0.046 rws(prev):  0.444 rws:  0.296 n_fev: 102 (NEXT)
r_work: 0.31686 shift mean:   0.000 shift max:   0.000 1
r_work: 0.31313 shift mean:   0.006 shift max:   0.163 2
r_work: 0.31313 shift mean:   0.000 shift max:   0.000 3
r_work: 0.31327 shift mean:   0.000 shift max:   0.009 4
r_work: 0.31328 shift mean:   0.001 shift max:   0.010 5
r_work: 0.31309 shift mean:   0.001 shift max:   0.013 6
r_work: 0.31279 shift mean:   0.001 shift max:   0.019 7
r_work: 0.31235 shift mean:   0.001 shift max:   0.024 8
r_work: 0.31185 shift mean:   0.001 shift max:   0.025 9
r_work: 0.31128 shift mean:   0.002 shift max:   0.026 10
r_work: 0.31056 shift mean:   0.002 shift max:   0.030 11
r_work: 0.30958 shift mean:   0.003 shift max:   0.038 12
r_work: 0.30811 shift mean:   0.004 shift max:   0.053 13
r_work: 0.30557 shift mean:   0.007 shift max:   0.086 14
r_work: 0.30416 shift mean:   0.004 shift max:   0.049 15
r_work: 0.30267 shift mean:   0.004 shift max:   0.048 16
r_work: 0.30051 shift mean:   0.007 shift max:   0.075 17
r_work: 0.29912 shift mean:   0.005 shift max:   0.054 18
r_work: 0.29763 shift mean:   0.006 shift max:   0.062 19
r_work: 0.29623 shift mean:   0.006 shift max:   0.062 20
r_work: 0.29505 shift mean:   0.005 shift max:   0.056 21
r_work: 0.29363 shift mean:   0.007 shift max:   0.075 22
r_work: 0.29280 shift mean:   0.005 shift max:   0.046 23
r_work: 0.29196 shift mean:   0.006 shift max:   0.054 24
r_work: 0.29115 shift mean:   0.006 shift max:   0.055 25
r_work: 0.29040 shift mean:   0.006 shift max:   0.052 26
r_work: 0.28967 shift mean:   0.006 shift max:   0.053 27
r_work: 0.28911 shift mean:   0.006 shift max:   0.044 28
r_work: 0.28846 shift mean:   0.007 shift max:   0.050 29
r_work: 0.28799 shift mean:   0.005 shift max:   0.037 30
r_work: 0.28751 shift mean:   0.006 shift max:   0.038 31
r_work: 0.28709 shift mean:   0.006 shift max:   0.036 32
r_work: 0.28667 shift mean:   0.005 shift max:   0.034 33
r_work: 0.28627 shift mean:   0.006 shift max:   0.033 34
r_work: 0.28597 shift mean:   0.005 shift max:   0.026 35
r_work: 0.28563 shift mean:   0.005 shift max:   0.031 36
r_work: 0.28537 shift mean:   0.005 shift max:   0.026 37
r_work: 0.28505 shift mean:   0.005 shift max:   0.030 38
r_work: 0.28483 shift mean:   0.005 shift max:   0.028 39
r_work: 0.28456 shift mean:   0.005 shift max:   0.031 40
r_work: 0.28433 shift mean:   0.005 shift max:   0.033 41
r_work: 0.28413 shift mean:   0.004 shift max:   0.032 42
r_work: 0.28390 shift mean:   0.005 shift max:   0.037 43
r_work: 0.28371 shift mean:   0.004 shift max:   0.033 44
r_work: 0.28349 shift mean:   0.005 shift max:   0.039 45
r_work: 0.28334 shift mean:   0.004 shift max:   0.034 46
r_work: 0.28318 shift mean:   0.004 shift max:   0.033 47
r_work: 0.28303 shift mean:   0.004 shift max:   0.034 48
r_work: 0.28289 shift mean:   0.004 shift max:   0.032 49
r_work: 0.28273 shift mean:   0.004 shift max:   0.032 50
r_work: 0.28260 shift mean:   0.004 shift max:   0.030 51
r_work: 0.28244 shift mean:   0.004 shift max:   0.029 52
r_work: 0.28231 shift mean:   0.004 shift max:   0.031 53
r_work: 0.28215 shift mean:   0.003 shift max:   0.032 54
r_work: 0.28199 shift mean:   0.003 shift max:   0.033 55
r_work: 0.28184 shift mean:   0.003 shift max:   0.034 56
r_work: 0.28171 shift mean:   0.003 shift max:   0.034 57
r_work: 0.28157 shift mean:   0.003 shift max:   0.035 58
r_work: 0.28144 shift mean:   0.003 shift max:   0.034 59
r_work: 0.28133 shift mean:   0.003 shift max:   0.033 60
r_work: 0.28122 shift mean:   0.003 shift max:   0.031 61
r_work: 0.28111 shift mean:   0.003 shift max:   0.030 62
r_work: 0.28102 shift mean:   0.003 shift max:   0.027 63
r_work: 0.28092 shift mean:   0.003 shift max:   0.026 64
r_work: 0.28085 shift mean:   0.003 shift max:   0.022 65
r_work: 0.28076 shift mean:   0.003 shift max:   0.022 66
r_work: 0.28071 shift mean:   0.003 shift max:   0.021 67
r_work: 0.28065 shift mean:   0.003 shift max:   0.021 68
r_work: 0.28058 shift mean:   0.002 shift max:   0.019 69
r_work: 0.28052 shift mean:   0.003 shift max:   0.019 70
r_work: 0.28050 shift mean:   0.002 shift max:   0.019 71
r_work: 0.28045 shift mean:   0.003 shift max:   0.020 72
r_work: 0.28042 shift mean:   0.002 shift max:   0.019 73
r_work: 0.28037 shift mean:   0.002 shift max:   0.018 74
r_work: 0.28033 shift mean:   0.002 shift max:   0.017 75
r_work: 0.28028 shift mean:   0.002 shift max:   0.016 76
r_work: 0.28024 shift mean:   0.002 shift max:   0.014 77
r_work: 0.28021 shift mean:   0.002 shift max:   0.016 78
r_work: 0.28015 shift mean:   0.002 shift max:   0.016 79
r_work: 0.28011 shift mean:   0.002 shift max:   0.019 80
r_work: 0.28007 shift mean:   0.002 shift max:   0.018 81
r_work: 0.28001 shift mean:   0.002 shift max:   0.021 82
r_work: 0.27997 shift mean:   0.002 shift max:   0.019 83
r_work: 0.27993 shift mean:   0.002 shift max:   0.021 84
r_work: 0.27987 shift mean:   0.002 shift max:   0.020 85
r_work: 0.27983 shift mean:   0.002 shift max:   0.020 86
r_work: 0.27978 shift mean:   0.002 shift max:   0.018 87
r_work: 0.27972 shift mean:   0.002 shift max:   0.018 88
r_work: 0.27966 shift mean:   0.002 shift max:   0.017 89
r_work: 0.27961 shift mean:   0.002 shift max:   0.015 90
r_work: 0.27957 shift mean:   0.002 shift max:   0.015 91
r_work: 0.27953 shift mean:   0.002 shift max:   0.016 92
r_work: 0.27949 shift mean:   0.002 shift max:   0.015 93
r_work: 0.27942 shift mean:   0.002 shift max:   0.017 94
r_work: 0.27937 shift mean:   0.002 shift max:   0.016 95
r_work: 0.27933 shift mean:   0.002 shift max:   0.017 96
r_work: 0.27928 shift mean:   0.002 shift max:   0.017 97
r_work: 0.27924 shift mean:   0.002 shift max:   0.016 98
r_work: 0.27918 shift mean:   0.002 shift max:   0.017 99
r_work: 0.27914 shift mean:   0.002 shift max:   0.015 100
r_work: 0.27909 shift mean:   0.002 shift max:   0.016 101
r_work: 0.27905 shift mean:   0.002 shift max:   0.015 102
3: Rw: 0.2790 Rf: 0.3421 Rf-Rw: 0.0630 bond: 0.010 angle: 1.68 clash: 0.6 rota: 0.40 rama: f: 96.82 o: 0.00 Z: -1.27 cb: 0.00 shift start/prev: 0.256 0.054 rws(prev):  0.296 rws:  0.296 n_fev: 102
3: Rw: 0.2790 Rf: 0.3421 Rf-Rw: 0.0630 bond: 0.010 angle: 1.68 clash: 0.6 rota: 0.40 rama: f: 96.82 o: 0.00 Z: -1.27 cb: 0.00 shift start/prev: 0.256 0.054 rws(prev):  0.296 rws:  0.444 n_fev: 102 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.3372
Best restraints scale: 1.0
Best Rwork, Rfree (at refinement start): 0.3035 0.3352
At refinement start
 Rw: 0.3035 Rf: 0.3352 Rf-Rw: 0.0317 bond: 0.009 angle: 1.54 clash: 0.0 rota: 0.40 rama: f: 97.88 o: 0.00 Z: -0.96 cb: 0.00 shift start/prev: 0.143 0.134 
Refinement:
r_work: 0.30347 shift mean:   0.000 shift max:   0.000 1
r_work: 0.30305 shift mean:   0.003 shift max:   0.122 2
r_work: 0.30336 shift mean:   0.002 shift max:   0.092 3
r_work: 0.30337 shift mean:   0.000 shift max:   0.005 4
r_work: 0.30337 shift mean:   0.000 shift max:   0.004 5
r_work: 0.30337 shift mean:   0.000 shift max:   0.003 6
r_work: 0.30338 shift mean:   0.000 shift max:   0.003 7
r_work: 0.30337 shift mean:   0.000 shift max:   0.002 8
r_work: 0.30337 shift mean:   0.000 shift max:   0.002 9
r_work: 0.30336 shift mean:   0.000 shift max:   0.002 10
r_work: 0.30336 shift mean:   0.000 shift max:   0.002 11
r_work: 0.30335 shift mean:   0.000 shift max:   0.002 12
r_work: 0.30333 shift mean:   0.000 shift max:   0.002 13
r_work: 0.30330 shift mean:   0.000 shift max:   0.003 14
r_work: 0.30326 shift mean:   0.000 shift max:   0.005 15
r_work: 0.30321 shift mean:   0.000 shift max:   0.007 16
r_work: 0.30312 shift mean:   0.001 shift max:   0.011 17
r_work: 0.30299 shift mean:   0.001 shift max:   0.018 18
r_work: 0.30280 shift mean:   0.001 shift max:   0.025 19
r_work: 0.30269 shift mean:   0.001 shift max:   0.015 20
r_work: 0.30258 shift mean:   0.001 shift max:   0.016 21
r_work: 0.30247 shift mean:   0.001 shift max:   0.017 22
r_work: 0.30236 shift mean:   0.001 shift max:   0.015 23
r_work: 0.30224 shift mean:   0.001 shift max:   0.019 24
r_work: 0.30213 shift mean:   0.001 shift max:   0.019 25
r_work: 0.30199 shift mean:   0.001 shift max:   0.022 26
r_work: 0.30184 shift mean:   0.001 shift max:   0.025 27
r_work: 0.30167 shift mean:   0.001 shift max:   0.025 28
r_work: 0.30149 shift mean:   0.002 shift max:   0.029 29
r_work: 0.30130 shift mean:   0.002 shift max:   0.026 30
r_work: 0.30113 shift mean:   0.002 shift max:   0.028 31
r_work: 0.30095 shift mean:   0.002 shift max:   0.022 32
r_work: 0.30077 shift mean:   0.002 shift max:   0.021 33
r_work: 0.30064 shift mean:   0.001 shift max:   0.015 34
r_work: 0.30046 shift mean:   0.002 shift max:   0.017 35
r_work: 0.30034 shift mean:   0.001 shift max:   0.012 36
r_work: 0.30018 shift mean:   0.002 shift max:   0.014 37
r_work: 0.30002 shift mean:   0.002 shift max:   0.012 38
r_work: 0.29985 shift mean:   0.002 shift max:   0.014 39
r_work: 0.29971 shift mean:   0.002 shift max:   0.014 40
r_work: 0.29956 shift mean:   0.002 shift max:   0.014 41
r_work: 0.29938 shift mean:   0.002 shift max:   0.015 42
r_work: 0.29928 shift mean:   0.002 shift max:   0.015 43
r_work: 0.29919 shift mean:   0.002 shift max:   0.014 44
r_work: 0.29908 shift mean:   0.002 shift max:   0.018 45
r_work: 0.29899 shift mean:   0.002 shift max:   0.013 46
r_work: 0.29889 shift mean:   0.002 shift max:   0.018 47
r_work: 0.29881 shift mean:   0.002 shift max:   0.015 48
r_work: 0.29872 shift mean:   0.002 shift max:   0.017 49
r_work: 0.29867 shift mean:   0.002 shift max:   0.017 50
r_work: 0.29860 shift mean:   0.002 shift max:   0.017 51
r_work: 0.29854 shift mean:   0.002 shift max:   0.018 52
0: Rw: 0.2985 Rf: 0.3348 Rf-Rw: 0.0362 bond: 0.009 angle: 1.56 clash: 0.1 rota: 0.60 rama: f: 97.70 o: 0.00 Z: -1.03 cb: 0.00 shift start/prev: 0.186 0.051 n_fev: 52
r_work: 0.29854 shift mean:   0.000 shift max:   0.000 1
r_work: 0.29860 shift mean:   0.002 shift max:   0.097 2
r_work: 0.29855 shift mean:   0.001 shift max:   0.072 3
r_work: 0.29855 shift mean:   0.000 shift max:   0.004 4
r_work: 0.29855 shift mean:   0.000 shift max:   0.003 5
r_work: 0.29855 shift mean:   0.000 shift max:   0.003 6
r_work: 0.29855 shift mean:   0.000 shift max:   0.002 7
r_work: 0.29855 shift mean:   0.000 shift max:   0.002 8
r_work: 0.29854 shift mean:   0.000 shift max:   0.002 9
r_work: 0.29855 shift mean:   0.000 shift max:   0.002 10
r_work: 0.29855 shift mean:   0.000 shift max:   0.002 11
r_work: 0.29855 shift mean:   0.000 shift max:   0.002 12
r_work: 0.29856 shift mean:   0.000 shift max:   0.003 13
r_work: 0.29856 shift mean:   0.000 shift max:   0.004 14
r_work: 0.29856 shift mean:   0.000 shift max:   0.006 15
r_work: 0.29857 shift mean:   0.001 shift max:   0.010 16
r_work: 0.29858 shift mean:   0.001 shift max:   0.015 17
r_work: 0.29859 shift mean:   0.000 shift max:   0.008 18
r_work: 0.29860 shift mean:   0.000 shift max:   0.007 19
r_work: 0.29860 shift mean:   0.000 shift max:   0.008 20
r_work: 0.29861 shift mean:   0.000 shift max:   0.006 21
r_work: 0.29862 shift mean:   0.000 shift max:   0.006 22
r_work: 0.29862 shift mean:   0.000 shift max:   0.006 23
r_work: 0.29860 shift mean:   0.001 shift max:   0.007 24
r_work: 0.29859 shift mean:   0.001 shift max:   0.007 25
r_work: 0.29858 shift mean:   0.001 shift max:   0.007 26
r_work: 0.29858 shift mean:   0.001 shift max:   0.011 27
r_work: 0.29857 shift mean:   0.001 shift max:   0.008 28
r_work: 0.29855 shift mean:   0.001 shift max:   0.013 29
r_work: 0.29855 shift mean:   0.001 shift max:   0.010 30
r_work: 0.29855 shift mean:   0.001 shift max:   0.015 31
r_work: 0.29854 shift mean:   0.001 shift max:   0.014 32
r_work: 0.29852 shift mean:   0.001 shift max:   0.016 33
r_work: 0.29853 shift mean:   0.002 shift max:   0.019 34
r_work: 0.29854 shift mean:   0.001 shift max:   0.018 35
r_work: 0.29854 shift mean:   0.002 shift max:   0.018 36
r_work: 0.29855 shift mean:   0.002 shift max:   0.020 37
r_work: 0.29856 shift mean:   0.001 shift max:   0.015 38
r_work: 0.29857 shift mean:   0.002 shift max:   0.019 39
r_work: 0.29859 shift mean:   0.001 shift max:   0.014 40
r_work: 0.29861 shift mean:   0.001 shift max:   0.015 41
r_work: 0.29863 shift mean:   0.001 shift max:   0.014 42
r_work: 0.29865 shift mean:   0.001 shift max:   0.012 43
r_work: 0.29866 shift mean:   0.001 shift max:   0.012 44
r_work: 0.29869 shift mean:   0.001 shift max:   0.009 45
r_work: 0.29870 shift mean:   0.001 shift max:   0.009 46
r_work: 0.29870 shift mean:   0.001 shift max:   0.009 47
r_work: 0.29871 shift mean:   0.001 shift max:   0.008 48
r_work: 0.29870 shift mean:   0.001 shift max:   0.011 49
r_work: 0.29871 shift mean:   0.001 shift max:   0.007 50
r_work: 0.29870 shift mean:   0.001 shift max:   0.013 51
r_work: 0.29870 shift mean:   0.001 shift max:   0.011 52
1: Rw: 0.2987 Rf: 0.3366 Rf-Rw: 0.0379 bond: 0.009 angle: 1.55 clash: 0.0 rota: 0.40 rama: f: 97.70 o: 0.00 Z: -0.93 cb: 0.00 shift start/prev: 0.206 0.035 n_fev: 52
r_work: 0.29870 shift mean:   0.000 shift max:   0.000 1
r_work: 0.29864 shift mean:   0.002 shift max:   0.116 2
r_work: 0.29869 shift mean:   0.002 shift max:   0.088 3
r_work: 0.29870 shift mean:   0.000 shift max:   0.004 4
r_work: 0.29870 shift mean:   0.000 shift max:   0.004 5
r_work: 0.29870 shift mean:   0.000 shift max:   0.003 6
r_work: 0.29869 shift mean:   0.000 shift max:   0.002 7
r_work: 0.29869 shift mean:   0.000 shift max:   0.002 8
r_work: 0.29869 shift mean:   0.000 shift max:   0.002 9
r_work: 0.29869 shift mean:   0.000 shift max:   0.001 10
r_work: 0.29868 shift mean:   0.000 shift max:   0.001 11
r_work: 0.29868 shift mean:   0.000 shift max:   0.001 12
r_work: 0.29868 shift mean:   0.000 shift max:   0.001 13
r_work: 0.29867 shift mean:   0.000 shift max:   0.001 14
r_work: 0.29866 shift mean:   0.000 shift max:   0.002 15
r_work: 0.29866 shift mean:   0.000 shift max:   0.002 16
r_work: 0.29865 shift mean:   0.000 shift max:   0.003 17
r_work: 0.29863 shift mean:   0.000 shift max:   0.005 18
r_work: 0.29860 shift mean:   0.000 shift max:   0.008 19
r_work: 0.29855 shift mean:   0.001 shift max:   0.010 20
r_work: 0.29853 shift mean:   0.000 shift max:   0.006 21
r_work: 0.29849 shift mean:   0.000 shift max:   0.006 22
r_work: 0.29848 shift mean:   0.000 shift max:   0.006 23
r_work: 0.29846 shift mean:   0.000 shift max:   0.005 24
r_work: 0.29842 shift mean:   0.000 shift max:   0.006 25
r_work: 0.29839 shift mean:   0.000 shift max:   0.006 26
r_work: 0.29835 shift mean:   0.001 shift max:   0.007 27
r_work: 0.29831 shift mean:   0.001 shift max:   0.008 28
r_work: 0.29828 shift mean:   0.001 shift max:   0.008 29
r_work: 0.29824 shift mean:   0.001 shift max:   0.009 30
r_work: 0.29820 shift mean:   0.001 shift max:   0.009 31
r_work: 0.29814 shift mean:   0.001 shift max:   0.010 32
r_work: 0.29810 shift mean:   0.001 shift max:   0.008 33
r_work: 0.29806 shift mean:   0.001 shift max:   0.010 34
r_work: 0.29804 shift mean:   0.001 shift max:   0.009 35
r_work: 0.29801 shift mean:   0.001 shift max:   0.010 36
r_work: 0.29797 shift mean:   0.001 shift max:   0.010 37
r_work: 0.29794 shift mean:   0.001 shift max:   0.011 38
r_work: 0.29791 shift mean:   0.001 shift max:   0.011 39
r_work: 0.29789 shift mean:   0.001 shift max:   0.013 40
r_work: 0.29786 shift mean:   0.001 shift max:   0.011 41
r_work: 0.29783 shift mean:   0.001 shift max:   0.014 42
r_work: 0.29782 shift mean:   0.001 shift max:   0.010 43
r_work: 0.29780 shift mean:   0.001 shift max:   0.013 44
r_work: 0.29777 shift mean:   0.001 shift max:   0.011 45
r_work: 0.29774 shift mean:   0.001 shift max:   0.011 46
r_work: 0.29773 shift mean:   0.001 shift max:   0.011 47
r_work: 0.29770 shift mean:   0.001 shift max:   0.010 48
r_work: 0.29769 shift mean:   0.001 shift max:   0.010 49
r_work: 0.29767 shift mean:   0.001 shift max:   0.010 50
r_work: 0.29765 shift mean:   0.001 shift max:   0.009 51
r_work: 0.29764 shift mean:   0.001 shift max:   0.011 52
2: Rw: 0.2976 Rf: 0.3373 Rf-Rw: 0.0397 bond: 0.009 angle: 1.55 clash: 0.1 rota: 0.40 rama: f: 97.88 o: 0.00 Z: -0.98 cb: 0.00 shift start/prev: 0.222 0.023 n_fev: 52
r_work: 0.29764 shift mean:   0.000 shift max:   0.000 1
r_work: 0.29771 shift mean:   0.002 shift max:   0.025 2
r_work: 0.29766 shift mean:   0.001 shift max:   0.018 3
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 4
r_work: 0.29765 shift mean:   0.000 shift max:   0.001 5
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 6
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 7
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 8
r_work: 0.29766 shift mean:   0.000 shift max:   0.000 9
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 10
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 11
r_work: 0.29766 shift mean:   0.000 shift max:   0.001 12
r_work: 0.29767 shift mean:   0.000 shift max:   0.001 13
r_work: 0.29767 shift mean:   0.000 shift max:   0.001 14
r_work: 0.29767 shift mean:   0.000 shift max:   0.002 15
r_work: 0.29767 shift mean:   0.000 shift max:   0.003 16
r_work: 0.29768 shift mean:   0.000 shift max:   0.004 17
r_work: 0.29768 shift mean:   0.000 shift max:   0.006 18
r_work: 0.29770 shift mean:   0.001 shift max:   0.010 19
r_work: 0.29772 shift mean:   0.001 shift max:   0.009 20
r_work: 0.29775 shift mean:   0.000 shift max:   0.007 21
r_work: 0.29776 shift mean:   0.000 shift max:   0.006 22
r_work: 0.29777 shift mean:   0.000 shift max:   0.005 23
r_work: 0.29779 shift mean:   0.000 shift max:   0.005 24
r_work: 0.29781 shift mean:   0.000 shift max:   0.005 25
r_work: 0.29782 shift mean:   0.000 shift max:   0.007 26
r_work: 0.29782 shift mean:   0.001 shift max:   0.007 27
r_work: 0.29784 shift mean:   0.001 shift max:   0.009 28
r_work: 0.29786 shift mean:   0.001 shift max:   0.010 29
r_work: 0.29787 shift mean:   0.001 shift max:   0.012 30
r_work: 0.29788 shift mean:   0.001 shift max:   0.011 31
r_work: 0.29790 shift mean:   0.001 shift max:   0.015 32
r_work: 0.29791 shift mean:   0.001 shift max:   0.012 33
r_work: 0.29793 shift mean:   0.001 shift max:   0.015 34
r_work: 0.29795 shift mean:   0.001 shift max:   0.013 35
r_work: 0.29796 shift mean:   0.001 shift max:   0.015 36
r_work: 0.29797 shift mean:   0.001 shift max:   0.014 37
r_work: 0.29798 shift mean:   0.001 shift max:   0.015 38
r_work: 0.29799 shift mean:   0.001 shift max:   0.014 39
r_work: 0.29800 shift mean:   0.001 shift max:   0.015 40
r_work: 0.29801 shift mean:   0.001 shift max:   0.012 41
r_work: 0.29802 shift mean:   0.001 shift max:   0.015 42
r_work: 0.29803 shift mean:   0.001 shift max:   0.012 43
r_work: 0.29804 shift mean:   0.001 shift max:   0.015 44
r_work: 0.29805 shift mean:   0.000 shift max:   0.013 45
r_work: 0.29806 shift mean:   0.001 shift max:   0.016 46
r_work: 0.29807 shift mean:   0.001 shift max:   0.015 47
r_work: 0.29807 shift mean:   0.001 shift max:   0.020 48
r_work: 0.29806 shift mean:   0.001 shift max:   0.019 49
r_work: 0.29806 shift mean:   0.001 shift max:   0.028 50
r_work: 0.29807 shift mean:   0.001 shift max:   0.024 51
r_work: 0.29807 shift mean:   0.001 shift max:   0.040 52
3: Rw: 0.2981 Rf: 0.3388 Rf-Rw: 0.0407 bond: 0.009 angle: 1.55 clash: 0.1 rota: 0.20 rama: f: 97.88 o: 0.00 Z: -0.95 cb: 0.00 shift start/prev: 0.232 0.020 n_fev: 52
r_work: 0.29807 shift mean:   0.000 shift max:   0.000 1
r_work: 0.29809 shift mean:   0.002 shift max:   0.049 2
r_work: 0.29807 shift mean:   0.002 shift max:   0.038 3
r_work: 0.29807 shift mean:   0.000 shift max:   0.002 4
r_work: 0.29807 shift mean:   0.000 shift max:   0.002 5
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 6
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 7
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 8
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 9
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 10
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 11
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 12
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 13
r_work: 0.29807 shift mean:   0.000 shift max:   0.001 14
r_work: 0.29807 shift mean:   0.000 shift max:   0.002 15
r_work: 0.29806 shift mean:   0.000 shift max:   0.003 16
r_work: 0.29806 shift mean:   0.000 shift max:   0.004 17
r_work: 0.29806 shift mean:   0.000 shift max:   0.007 18
r_work: 0.29805 shift mean:   0.000 shift max:   0.011 19
r_work: 0.29804 shift mean:   0.000 shift max:   0.011 20
r_work: 0.29803 shift mean:   0.000 shift max:   0.009 21
r_work: 0.29802 shift mean:   0.000 shift max:   0.009 22
r_work: 0.29801 shift mean:   0.000 shift max:   0.010 23
r_work: 0.29801 shift mean:   0.000 shift max:   0.011 24
r_work: 0.29800 shift mean:   0.000 shift max:   0.012 25
r_work: 0.29799 shift mean:   0.000 shift max:   0.015 26
r_work: 0.29798 shift mean:   0.000 shift max:   0.017 27
r_work: 0.29797 shift mean:   0.000 shift max:   0.020 28
r_work: 0.29795 shift mean:   0.000 shift max:   0.022 29
r_work: 0.29795 shift mean:   0.000 shift max:   0.024 30
r_work: 0.29793 shift mean:   0.000 shift max:   0.025 31
r_work: 0.29793 shift mean:   0.001 shift max:   0.026 32
r_work: 0.29791 shift mean:   0.001 shift max:   0.026 33
r_work: 0.29790 shift mean:   0.001 shift max:   0.028 34
r_work: 0.29789 shift mean:   0.001 shift max:   0.028 35
r_work: 0.29788 shift mean:   0.001 shift max:   0.029 36
r_work: 0.29787 shift mean:   0.001 shift max:   0.030 37
r_work: 0.29786 shift mean:   0.001 shift max:   0.031 38
r_work: 0.29784 shift mean:   0.001 shift max:   0.031 39
r_work: 0.29782 shift mean:   0.001 shift max:   0.032 40
r_work: 0.29781 shift mean:   0.001 shift max:   0.029 41
r_work: 0.29779 shift mean:   0.001 shift max:   0.029 42
r_work: 0.29778 shift mean:   0.001 shift max:   0.023 43
r_work: 0.29777 shift mean:   0.001 shift max:   0.023 44
r_work: 0.29777 shift mean:   0.000 shift max:   0.016 45
r_work: 0.29777 shift mean:   0.000 shift max:   0.016 46
r_work: 0.29777 shift mean:   0.000 shift max:   0.011 47
r_work: 0.29776 shift mean:   0.000 shift max:   0.011 48
r_work: 0.29775 shift mean:   0.000 shift max:   0.009 49
r_work: 0.29775 shift mean:   0.000 shift max:   0.010 50
r_work: 0.29775 shift mean:   0.000 shift max:   0.007 51
r_work: 0.29774 shift mean:   0.000 shift max:   0.010 52
4: Rw: 0.2977 Rf: 0.3394 Rf-Rw: 0.0416 bond: 0.009 angle: 1.55 clash: 0.1 rota: 0.20 rama: f: 97.88 o: 0.00 Z: -0.96 cb: 0.00 shift start/prev: 0.240 0.013 n_fev: 52
At refinement end:
 Rw: 0.2977 Rf: 0.3394 Rf-Rw: 0.0416 bond: 0.009 angle: 1.55 clash: 0.1 rota: 0.20 rama: f: 97.88 o: 0.00 Z: -0.96 cb: 0.00 shift start/prev: 0.240 0.013 
Best Rwork, Rfree (after refinement): 0.2977 0.3394
See 2yhj_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 1709.82 seconds
wall clock time: 24 minutes 16.32 seconds (1456.32 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)