Starting qr.refine
on Mon May 20 22:33:42 2024 by afonine
===============================================================================

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

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

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

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

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


Starting job
===============================================================================
Validate inputs:
-------------------------------------------------------------------------------
Refinement start
****************
-------------------------------------------------------------------------------
Extracting fmodel
*****************
                   start: r(all,work,free)=0.3961 0.3968 0.3899 n_refl.: 7571
       re-set all scales: r(all,work,free)=0.3961 0.3968 0.3899 n_refl.: 7571
         remove outliers: r(all,work,free)=0.3961 0.3968 0.3899 n_refl.: 7570
bulk-solvent and scaling: r(all,work,free)=0.2499 0.2489 0.2588 n_refl.: 7570
         remove outliers: r(all,work,free)=0.2499 0.2489 0.2588 n_refl.: 7570
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 47.029-15.950   98.06    89    12 0.2047  1323.899  1298.412 2.917 1.006 0.370
 15.935-12.710  100.00    89    10 0.1544  1468.680  1447.012 2.609 1.007 0.330
 12.669-10.064   98.05   182    19 0.1400  1338.759  1317.367 2.273 1.007 0.313
 10.054-8.008    99.48   344    37 0.1596  1126.477  1103.506 2.094 1.006 0.310
  7.993-6.350    95.81   662    70 0.2235   714.476   680.807 1.855 1.005 0.310
  6.344-5.045    94.08  1288   142 0.2658   604.296   547.305 1.468 1.001 0.260
  5.041-4.007    88.08  2360   262 0.2607   624.289   559.047 1.389 0.995 0.180
  4.004-3.512    68.80  1807   197 0.3068   570.347   491.252 1.697 0.984 0.100

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=1.8245   b_overall=11.9887 
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2489 r_free=0.2588
-------------------------------------------------------------------------------
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 GLU  136": "OE1" <-> "OE2"
    Residue "A GLU  138": "OE1" <-> "OE2"
    Residue "A PHE  144": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  180": "OE1" <-> "OE2"
    Residue "A TYR  208": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A ASP  243": "OD1" <-> "OD2"
    Residue "A TYR  263": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  265": "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: 4719
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 4719
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 295, 4719
          Classifications: {'peptide': 295}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 280}
  Time building chain proxies: 0.59, per 1000 atoms: 0.13
  Number of scatterers: 4719
  At special positions: 0
  Unit cell: (138.916, 138.916, 63.907, 90, 90, 120)
  Space group: P 62 (No. 171)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S       9     16.00
     O     423      8.00
     N     390      7.00
     C    1490      6.00
     H    2407      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: 0.95
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  546

  Time building geometry restraints manager: 1.10 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: 2407
        1.13 -     1.30: 392
        1.30 -     1.47: 862
        1.47 -     1.64: 1081
        1.64 -     1.81: 18
  Bond restraints: 4760
  Sorted by residual:
  bond pdb=" ND1 HIS A  62 "
       pdb=" CE1 HIS A  62 "
    ideal  model  delta    sigma   weight residual
    1.321  1.348 -0.027 1.00e-02 1.00e+04 7.52e+00
  bond pdb=" ND1 HIS A 173 "
       pdb=" CE1 HIS A 173 "
    ideal  model  delta    sigma   weight residual
    1.321  1.348 -0.027 1.00e-02 1.00e+04 7.37e+00
  bond pdb=" CE1 HIS A 161 "
       pdb=" NE2 HIS A 161 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.99e+00
  bond pdb=" ND1 HIS A 153 "
       pdb=" CE1 HIS A 153 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.96e+00
  bond pdb=" CE1 HIS A  86 "
       pdb=" NE2 HIS A  86 "
    ideal  model  delta    sigma   weight residual
    1.321  1.345 -0.024 1.00e-02 1.00e+04 5.73e+00
  ... (remaining 4755 not shown)

  Histogram of bond angle deviations from ideal:
       98.84 -   105.91: 323
      105.91 -   112.99: 5427
      112.99 -   120.06: 1710
      120.06 -   127.13: 1199
      127.13 -   134.21: 30
  Bond angle restraints: 8689
  Sorted by residual:
  angle pdb=" CA  ASN A 168 "
        pdb=" CB  ASN A 168 "
        pdb=" CG  ASN A 168 "
      ideal   model   delta    sigma   weight residual
     112.60  117.99   -5.39 1.00e+00 1.00e+00 2.91e+01
  angle pdb=" CA  ASP A 288 "
        pdb=" CB  ASP A 288 "
        pdb=" CG  ASP A 288 "
      ideal   model   delta    sigma   weight residual
     112.60  107.74    4.86 1.00e+00 1.00e+00 2.36e+01
  angle pdb=" CA  PHE A 144 "
        pdb=" CB  PHE A 144 "
        pdb=" CG  PHE A 144 "
      ideal   model   delta    sigma   weight residual
     113.80  109.09    4.71 1.00e+00 1.00e+00 2.22e+01
  angle pdb=" CA  ASN A 149 "
        pdb=" CB  ASN A 149 "
        pdb=" CG  ASN A 149 "
      ideal   model   delta    sigma   weight residual
     112.60  117.04   -4.44 1.00e+00 1.00e+00 1.97e+01
  angle pdb=" CD2 HIS A 153 "
        pdb=" NE2 HIS A 153 "
        pdb=" CE1 HIS A 153 "
      ideal   model   delta    sigma   weight residual
     109.00  104.87    4.13 1.00e+00 1.00e+00 1.71e+01
  ... (remaining 8684 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.36: 1966
       17.36 -    34.72: 154
       34.72 -    52.07: 40
       52.07 -    69.43: 33
       69.43 -    86.78: 5
  Dihedral angle restraints: 2198
    sinusoidal: 1234
      harmonic: 964
  Sorted by residual:
  dihedral pdb=" CA  LEU A  79 "
           pdb=" C   LEU A  79 "
           pdb=" N   LYS A  80 "
           pdb=" CA  LYS A  80 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  155.51   24.49     0      5.00e+00 4.00e-02 2.40e+01
  dihedral pdb=" CA  PRO A 245 "
           pdb=" C   PRO A 245 "
           pdb=" N   GLU A 246 "
           pdb=" CA  GLU A 246 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.75   23.25     0      5.00e+00 4.00e-02 2.16e+01
  dihedral pdb=" CA  ILE A 283 "
           pdb=" C   ILE A 283 "
           pdb=" N   ILE A 284 "
           pdb=" CA  ILE A 284 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.88   23.12     0      5.00e+00 4.00e-02 2.14e+01
  ... (remaining 2195 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.095: 215
       0.095 -    0.189: 109
       0.189 -    0.284: 29
       0.284 -    0.378: 10
       0.378 -    0.473: 2
  Chirality restraints: 365
  Sorted by residual:
  chirality pdb=" CA  LEU A 253 "
            pdb=" N   LEU A 253 "
            pdb=" C   LEU A 253 "
            pdb=" CB  LEU A 253 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.04    0.47 2.00e-01 2.50e+01 5.58e+00
  chirality pdb=" CA  LEU A 204 "
            pdb=" N   LEU A 204 "
            pdb=" C   LEU A 204 "
            pdb=" CB  LEU A 204 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.11    0.40 2.00e-01 2.50e+01 3.98e+00
  chirality pdb=" CA  GLN A 218 "
            pdb=" N   GLN A 218 "
            pdb=" C   GLN A 218 "
            pdb=" CB  GLN A 218 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.14    0.37 2.00e-01 2.50e+01 3.45e+00
  ... (remaining 362 not shown)

  Planarity restraints: 685
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 123 "   -0.053 9.50e-02 1.11e+02   1.25e-01 3.43e+02
        pdb=" NE  ARG A 123 "    0.023 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 123 "    0.089 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 123 "    0.105 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 123 "    0.204 2.00e-02 2.50e+03
        pdb="HH11 ARG A 123 "   -0.127 2.00e-02 2.50e+03
        pdb="HH12 ARG A 123 "   -0.068 2.00e-02 2.50e+03
        pdb="HH21 ARG A 123 "   -0.234 2.00e-02 2.50e+03
        pdb="HH22 ARG A 123 "    0.011 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 142 "   -0.693 9.50e-02 1.11e+02   2.56e-01 3.30e+02
        pdb=" NE  ARG A 142 "   -0.102 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 142 "   -0.028 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 142 "   -0.114 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 142 "    0.119 2.00e-02 2.50e+03
        pdb="HH11 ARG A 142 "    0.198 2.00e-02 2.50e+03
        pdb="HH12 ARG A 142 "   -0.019 2.00e-02 2.50e+03
        pdb="HH21 ARG A 142 "    0.117 2.00e-02 2.50e+03
        pdb="HH22 ARG A 142 "   -0.140 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 220 "    0.161 9.50e-02 1.11e+02   1.12e-01 2.20e+02
        pdb=" NE  ARG A 220 "    0.021 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 220 "   -0.049 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 220 "   -0.079 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 220 "   -0.173 2.00e-02 2.50e+03
        pdb="HH11 ARG A 220 "    0.117 2.00e-02 2.50e+03
        pdb="HH12 ARG A 220 "   -0.057 2.00e-02 2.50e+03
        pdb="HH21 ARG A 220 "    0.043 2.00e-02 2.50e+03
        pdb="HH22 ARG A 220 "    0.171 2.00e-02 2.50e+03
  ... (remaining 682 not shown)

  Histogram of nonbonded interaction distances:
        1.16 -     1.85: 56
        1.85 -     2.54: 4434
        2.54 -     3.22: 15383
        3.22 -     3.91: 20619
        3.91 -     4.60: 31955
  Nonbonded interactions: 72447
  Sorted by model distance:
  nonbonded pdb=" HB  ILE A 291 "
            pdb=" HB  ILE A 291 "
     model   vdw sym.op.
     1.162 2.340 -x+1,-y,z
  nonbonded pdb=" HE2 PHE A 221 "
            pdb=" HB2 LYS A 258 "
     model   vdw sym.op.
     1.170 2.170 -y+1,x-y,z-1/3
  nonbonded pdb=" OG  SER A 289 "
            pdb=" H   VAL A 290 "
     model   vdw sym.op.
     1.277 1.800 -x+1,-y,z
  nonbonded pdb=" HD3 LYS A 287 "
            pdb="HG21 VAL A 292 "
     model   vdw sym.op.
     1.319 2.340 -x+1,-y,z
  nonbonded pdb=" OE1 GLU A 199 "
            pdb=" HB3 LEU A 251 "
     model   vdw sym.op.
     1.351 2.570 -x+y+1,-x+1,z+1/3
  ... (remaining 72442 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       9     15.96       2
   O     423      7.97       2
   N     390      6.97       2
   C    1490      5.97       2
   H    2407      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: 0.2489 Rf: 0.2588 Rf-Rw: 0.0100 bond: 0.009 angle: 1.73 clash: 0.6 rota: 11.52 rama: f: 92.15 o: 0.68 Z: -2.73 cb: 0.37 shift start/prev: 0.026 0.026 
Optimal weight search:
Data weight (initial): 109.14126844215964
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24752 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24749 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24738 shift mean:   0.000 shift max:   0.015 4
r_work: 0.24721 shift mean:   0.000 shift max:   0.023 5
r_work: 0.24700 shift mean:   0.000 shift max:   0.028 6
r_work: 0.24672 shift mean:   0.001 shift max:   0.032 7
r_work: 0.24639 shift mean:   0.001 shift max:   0.035 8
r_work: 0.24599 shift mean:   0.001 shift max:   0.041 9
r_work: 0.24551 shift mean:   0.001 shift max:   0.044 10
r_work: 0.24484 shift mean:   0.001 shift max:   0.055 11
r_work: 0.24386 shift mean:   0.002 shift max:   0.076 12
r_work: 0.24309 shift mean:   0.002 shift max:   0.060 13
r_work: 0.24208 shift mean:   0.003 shift max:   0.080 14
r_work: 0.24132 shift mean:   0.002 shift max:   0.062 15
r_work: 0.24052 shift mean:   0.002 shift max:   0.058 16
r_work: 0.23958 shift mean:   0.003 shift max:   0.068 17
r_work: 0.23877 shift mean:   0.002 shift max:   0.054 18
r_work: 0.23779 shift mean:   0.003 shift max:   0.062 19
r_work: 0.23702 shift mean:   0.003 shift max:   0.046 20
r_work: 0.23624 shift mean:   0.003 shift max:   0.051 21
r_work: 0.23554 shift mean:   0.003 shift max:   0.047 22
r_work: 0.23484 shift mean:   0.003 shift max:   0.051 23
r_work: 0.23422 shift mean:   0.003 shift max:   0.047 24
r_work: 0.23358 shift mean:   0.003 shift max:   0.049 25
r_work: 0.23294 shift mean:   0.003 shift max:   0.050 26
r_work: 0.23230 shift mean:   0.003 shift max:   0.051 27
r_work: 0.23176 shift mean:   0.003 shift max:   0.044 28
r_work: 0.23122 shift mean:   0.003 shift max:   0.044 29
r_work: 0.23068 shift mean:   0.003 shift max:   0.044 30
r_work: 0.23017 shift mean:   0.003 shift max:   0.039 31
r_work: 0.22967 shift mean:   0.003 shift max:   0.038 32
r_work: 0.22923 shift mean:   0.003 shift max:   0.033 33
r_work: 0.22878 shift mean:   0.003 shift max:   0.033 34
r_work: 0.22833 shift mean:   0.003 shift max:   0.033 35
r_work: 0.22792 shift mean:   0.003 shift max:   0.031 36
r_work: 0.22755 shift mean:   0.003 shift max:   0.033 37
r_work: 0.22719 shift mean:   0.003 shift max:   0.032 38
r_work: 0.22684 shift mean:   0.003 shift max:   0.035 39
r_work: 0.22654 shift mean:   0.002 shift max:   0.029 40
r_work: 0.22624 shift mean:   0.003 shift max:   0.031 41
r_work: 0.22593 shift mean:   0.003 shift max:   0.030 42
r_work: 0.22562 shift mean:   0.003 shift max:   0.028 43
r_work: 0.22531 shift mean:   0.003 shift max:   0.029 44
r_work: 0.22503 shift mean:   0.003 shift max:   0.027 45
r_work: 0.22476 shift mean:   0.003 shift max:   0.028 46
r_work: 0.22447 shift mean:   0.003 shift max:   0.027 47
r_work: 0.22426 shift mean:   0.002 shift max:   0.023 48
r_work: 0.22397 shift mean:   0.003 shift max:   0.027 49
r_work: 0.22375 shift mean:   0.002 shift max:   0.020 50
r_work: 0.22353 shift mean:   0.002 shift max:   0.022 51
r_work: 0.22331 shift mean:   0.002 shift max:   0.024 52
r_work: 0.22308 shift mean:   0.002 shift max:   0.023 53
r_work: 0.22287 shift mean:   0.002 shift max:   0.021 54
r_work: 0.22266 shift mean:   0.002 shift max:   0.020 55
r_work: 0.22244 shift mean:   0.002 shift max:   0.022 56
r_work: 0.22226 shift mean:   0.002 shift max:   0.018 57
r_work: 0.22210 shift mean:   0.002 shift max:   0.020 58
r_work: 0.22194 shift mean:   0.002 shift max:   0.019 59
r_work: 0.22177 shift mean:   0.002 shift max:   0.018 60
r_work: 0.22163 shift mean:   0.002 shift max:   0.019 61
r_work: 0.22148 shift mean:   0.001 shift max:   0.016 62
r_work: 0.22136 shift mean:   0.002 shift max:   0.017 63
r_work: 0.22122 shift mean:   0.002 shift max:   0.017 64
r_work: 0.22109 shift mean:   0.001 shift max:   0.014 65
r_work: 0.22096 shift mean:   0.002 shift max:   0.015 66
r_work: 0.22084 shift mean:   0.001 shift max:   0.011 67
r_work: 0.22072 shift mean:   0.002 shift max:   0.013 68
r_work: 0.22062 shift mean:   0.001 shift max:   0.010 69
r_work: 0.22050 shift mean:   0.002 shift max:   0.012 70
r_work: 0.22039 shift mean:   0.002 shift max:   0.013 71
r_work: 0.22027 shift mean:   0.002 shift max:   0.016 72
r_work: 0.22016 shift mean:   0.002 shift max:   0.017 73
r_work: 0.22003 shift mean:   0.002 shift max:   0.019 74
r_work: 0.21989 shift mean:   0.002 shift max:   0.020 75
r_work: 0.21980 shift mean:   0.002 shift max:   0.017 76
r_work: 0.21968 shift mean:   0.002 shift max:   0.021 77
r_work: 0.21957 shift mean:   0.002 shift max:   0.016 78
r_work: 0.21950 shift mean:   0.002 shift max:   0.018 79
r_work: 0.21942 shift mean:   0.002 shift max:   0.017 80
r_work: 0.21934 shift mean:   0.002 shift max:   0.015 81
r_work: 0.21922 shift mean:   0.002 shift max:   0.018 82
r_work: 0.21915 shift mean:   0.001 shift max:   0.013 83
r_work: 0.21906 shift mean:   0.002 shift max:   0.014 84
r_work: 0.21902 shift mean:   0.001 shift max:   0.011 85
r_work: 0.21895 shift mean:   0.002 shift max:   0.012 86
r_work: 0.21888 shift mean:   0.002 shift max:   0.013 87
r_work: 0.21880 shift mean:   0.002 shift max:   0.014 88
r_work: 0.21872 shift mean:   0.002 shift max:   0.015 89
r_work: 0.21866 shift mean:   0.002 shift max:   0.012 90
r_work: 0.21855 shift mean:   0.002 shift max:   0.015 91
r_work: 0.21851 shift mean:   0.001 shift max:   0.011 92
r_work: 0.21844 shift mean:   0.002 shift max:   0.012 93
r_work: 0.21837 shift mean:   0.002 shift max:   0.015 94
r_work: 0.21831 shift mean:   0.001 shift max:   0.014 95
r_work: 0.21824 shift mean:   0.002 shift max:   0.019 96
r_work: 0.21819 shift mean:   0.001 shift max:   0.015 97
r_work: 0.21814 shift mean:   0.002 shift max:   0.021 98
r_work: 0.21808 shift mean:   0.001 shift max:   0.017 99
r_work: 0.21803 shift mean:   0.002 shift max:   0.021 100
r_work: 0.21798 shift mean:   0.001 shift max:   0.021 101
0: Rw: 0.2180 Rf: 0.2479 Rf-Rw: 0.0299 bond: 0.009 angle: 1.78 clash: 1.5 rota: 10.70 rama: f: 92.83 o: 1.02 Z: -2.91 cb: 0.73 shift start/prev: 0.171 0.146 rws(prev):  1.000 rws:  1.000 n_fev: 101
0: Rw: 0.2180 Rf: 0.2479 Rf-Rw: 0.0299 bond: 0.009 angle: 1.78 clash: 1.5 rota: 10.70 rama: f: 92.83 o: 1.02 Z: -2.91 cb: 0.73 shift start/prev: 0.171 0.146 rws(prev):  1.000 rws:  1.500 n_fev: 101 (NEXT)
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24782 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24780 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24774 shift mean:   0.000 shift max:   0.014 4
r_work: 0.24762 shift mean:   0.000 shift max:   0.021 5
r_work: 0.24745 shift mean:   0.000 shift max:   0.026 6
r_work: 0.24727 shift mean:   0.000 shift max:   0.030 7
r_work: 0.24702 shift mean:   0.001 shift max:   0.033 8
r_work: 0.24676 shift mean:   0.001 shift max:   0.038 9
r_work: 0.24641 shift mean:   0.001 shift max:   0.042 10
r_work: 0.24598 shift mean:   0.001 shift max:   0.049 11
r_work: 0.24526 shift mean:   0.002 shift max:   0.077 12
r_work: 0.24475 shift mean:   0.001 shift max:   0.052 13
r_work: 0.24417 shift mean:   0.002 shift max:   0.063 14
r_work: 0.24349 shift mean:   0.002 shift max:   0.072 15
r_work: 0.24296 shift mean:   0.002 shift max:   0.054 16
r_work: 0.24228 shift mean:   0.002 shift max:   0.066 17
r_work: 0.24176 shift mean:   0.002 shift max:   0.048 18
r_work: 0.24115 shift mean:   0.002 shift max:   0.053 19
r_work: 0.24056 shift mean:   0.002 shift max:   0.047 20
r_work: 0.24006 shift mean:   0.002 shift max:   0.042 21
r_work: 0.23950 shift mean:   0.002 shift max:   0.049 22
r_work: 0.23903 shift mean:   0.002 shift max:   0.043 23
r_work: 0.23848 shift mean:   0.002 shift max:   0.052 24
r_work: 0.23806 shift mean:   0.002 shift max:   0.043 25
r_work: 0.23760 shift mean:   0.002 shift max:   0.049 26
r_work: 0.23723 shift mean:   0.002 shift max:   0.040 27
r_work: 0.23685 shift mean:   0.002 shift max:   0.042 28
r_work: 0.23645 shift mean:   0.002 shift max:   0.043 29
r_work: 0.23604 shift mean:   0.002 shift max:   0.042 30
r_work: 0.23566 shift mean:   0.002 shift max:   0.038 31
r_work: 0.23530 shift mean:   0.002 shift max:   0.033 32
r_work: 0.23494 shift mean:   0.002 shift max:   0.035 33
r_work: 0.23463 shift mean:   0.002 shift max:   0.027 34
r_work: 0.23432 shift mean:   0.002 shift max:   0.027 35
r_work: 0.23399 shift mean:   0.002 shift max:   0.029 36
r_work: 0.23371 shift mean:   0.002 shift max:   0.026 37
r_work: 0.23339 shift mean:   0.002 shift max:   0.032 38
r_work: 0.23316 shift mean:   0.002 shift max:   0.024 39
r_work: 0.23289 shift mean:   0.002 shift max:   0.028 40
r_work: 0.23264 shift mean:   0.002 shift max:   0.029 41
r_work: 0.23237 shift mean:   0.002 shift max:   0.028 42
r_work: 0.23210 shift mean:   0.002 shift max:   0.029 43
r_work: 0.23185 shift mean:   0.002 shift max:   0.024 44
r_work: 0.23158 shift mean:   0.002 shift max:   0.026 45
r_work: 0.23136 shift mean:   0.002 shift max:   0.019 46
r_work: 0.23114 shift mean:   0.002 shift max:   0.019 47
r_work: 0.23090 shift mean:   0.002 shift max:   0.022 48
r_work: 0.23072 shift mean:   0.002 shift max:   0.016 49
r_work: 0.23045 shift mean:   0.002 shift max:   0.022 50
r_work: 0.23025 shift mean:   0.002 shift max:   0.021 51
r_work: 0.22999 shift mean:   0.002 shift max:   0.024 52
r_work: 0.22975 shift mean:   0.002 shift max:   0.024 53
r_work: 0.22954 shift mean:   0.002 shift max:   0.021 54
r_work: 0.22931 shift mean:   0.002 shift max:   0.022 55
r_work: 0.22915 shift mean:   0.002 shift max:   0.017 56
r_work: 0.22895 shift mean:   0.002 shift max:   0.019 57
r_work: 0.22876 shift mean:   0.002 shift max:   0.018 58
r_work: 0.22860 shift mean:   0.002 shift max:   0.017 59
r_work: 0.22841 shift mean:   0.002 shift max:   0.021 60
r_work: 0.22825 shift mean:   0.001 shift max:   0.016 61
r_work: 0.22806 shift mean:   0.002 shift max:   0.018 62
r_work: 0.22788 shift mean:   0.002 shift max:   0.017 63
r_work: 0.22772 shift mean:   0.002 shift max:   0.017 64
r_work: 0.22757 shift mean:   0.002 shift max:   0.016 65
r_work: 0.22741 shift mean:   0.001 shift max:   0.014 66
r_work: 0.22725 shift mean:   0.002 shift max:   0.015 67
r_work: 0.22713 shift mean:   0.001 shift max:   0.011 68
r_work: 0.22697 shift mean:   0.002 shift max:   0.014 69
r_work: 0.22683 shift mean:   0.001 shift max:   0.011 70
r_work: 0.22667 shift mean:   0.002 shift max:   0.014 71
r_work: 0.22654 shift mean:   0.002 shift max:   0.014 72
r_work: 0.22639 shift mean:   0.002 shift max:   0.014 73
r_work: 0.22625 shift mean:   0.002 shift max:   0.016 74
r_work: 0.22614 shift mean:   0.002 shift max:   0.016 75
r_work: 0.22604 shift mean:   0.002 shift max:   0.017 76
r_work: 0.22592 shift mean:   0.002 shift max:   0.016 77
r_work: 0.22582 shift mean:   0.002 shift max:   0.017 78
r_work: 0.22573 shift mean:   0.002 shift max:   0.015 79
r_work: 0.22564 shift mean:   0.002 shift max:   0.015 80
r_work: 0.22555 shift mean:   0.001 shift max:   0.014 81
r_work: 0.22547 shift mean:   0.001 shift max:   0.013 82
r_work: 0.22539 shift mean:   0.002 shift max:   0.013 83
r_work: 0.22533 shift mean:   0.001 shift max:   0.012 84
r_work: 0.22525 shift mean:   0.002 shift max:   0.013 85
r_work: 0.22519 shift mean:   0.001 shift max:   0.012 86
r_work: 0.22515 shift mean:   0.001 shift max:   0.012 87
r_work: 0.22510 shift mean:   0.001 shift max:   0.012 88
r_work: 0.22504 shift mean:   0.001 shift max:   0.013 89
r_work: 0.22499 shift mean:   0.001 shift max:   0.012 90
r_work: 0.22497 shift mean:   0.001 shift max:   0.012 91
r_work: 0.22493 shift mean:   0.001 shift max:   0.012 92
r_work: 0.22489 shift mean:   0.001 shift max:   0.011 93
r_work: 0.22485 shift mean:   0.001 shift max:   0.012 94
r_work: 0.22482 shift mean:   0.001 shift max:   0.013 95
r_work: 0.22479 shift mean:   0.001 shift max:   0.015 96
r_work: 0.22476 shift mean:   0.001 shift max:   0.015 97
r_work: 0.22472 shift mean:   0.001 shift max:   0.017 98
r_work: 0.22470 shift mean:   0.001 shift max:   0.017 99
r_work: 0.22465 shift mean:   0.001 shift max:   0.019 100
r_work: 0.22461 shift mean:   0.001 shift max:   0.019 101
1: Rw: 0.2246 Rf: 0.2500 Rf-Rw: 0.0254 bond: 0.009 angle: 1.76 clash: 1.1 rota: 10.70 rama: f: 92.49 o: 0.68 Z: -2.81 cb: 0.73 shift start/prev: 0.152 0.032 rws(prev):  1.500 rws:  1.500 n_fev: 101
1: Rw: 0.2246 Rf: 0.2500 Rf-Rw: 0.0254 bond: 0.009 angle: 1.76 clash: 1.1 rota: 10.70 rama: f: 92.49 o: 0.68 Z: -2.81 cb: 0.73 shift start/prev: 0.152 0.032 rws(prev):  1.500 rws:  2.250 n_fev: 101 (NEXT)
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24803 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24802 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24796 shift mean:   0.000 shift max:   0.014 4
r_work: 0.24788 shift mean:   0.000 shift max:   0.021 5
r_work: 0.24776 shift mean:   0.000 shift max:   0.025 6
r_work: 0.24762 shift mean:   0.000 shift max:   0.029 7
r_work: 0.24745 shift mean:   0.000 shift max:   0.032 8
r_work: 0.24724 shift mean:   0.001 shift max:   0.037 9
r_work: 0.24700 shift mean:   0.001 shift max:   0.041 10
r_work: 0.24667 shift mean:   0.001 shift max:   0.047 11
r_work: 0.24614 shift mean:   0.002 shift max:   0.073 12
r_work: 0.24579 shift mean:   0.001 shift max:   0.049 13
r_work: 0.24538 shift mean:   0.001 shift max:   0.057 14
r_work: 0.24486 shift mean:   0.002 shift max:   0.074 15
r_work: 0.24450 shift mean:   0.001 shift max:   0.050 16
r_work: 0.24403 shift mean:   0.002 shift max:   0.060 17
r_work: 0.24368 shift mean:   0.001 shift max:   0.046 18
r_work: 0.24328 shift mean:   0.002 shift max:   0.046 19
r_work: 0.24282 shift mean:   0.002 shift max:   0.052 20
r_work: 0.24248 shift mean:   0.001 shift max:   0.036 21
r_work: 0.24204 shift mean:   0.002 shift max:   0.051 22
r_work: 0.24175 shift mean:   0.001 shift max:   0.037 23
r_work: 0.24143 shift mean:   0.002 shift max:   0.043 24
r_work: 0.24110 shift mean:   0.002 shift max:   0.046 25
r_work: 0.24080 shift mean:   0.002 shift max:   0.040 26
r_work: 0.24044 shift mean:   0.002 shift max:   0.049 27
r_work: 0.24018 shift mean:   0.002 shift max:   0.039 28
r_work: 0.23989 shift mean:   0.002 shift max:   0.044 29
r_work: 0.23963 shift mean:   0.002 shift max:   0.036 30
r_work: 0.23939 shift mean:   0.002 shift max:   0.036 31
r_work: 0.23915 shift mean:   0.002 shift max:   0.033 32
r_work: 0.23890 shift mean:   0.002 shift max:   0.031 33
r_work: 0.23868 shift mean:   0.002 shift max:   0.028 34
r_work: 0.23847 shift mean:   0.002 shift max:   0.025 35
r_work: 0.23824 shift mean:   0.002 shift max:   0.024 36
r_work: 0.23804 shift mean:   0.002 shift max:   0.025 37
r_work: 0.23782 shift mean:   0.002 shift max:   0.027 38
r_work: 0.23762 shift mean:   0.002 shift max:   0.028 39
r_work: 0.23741 shift mean:   0.002 shift max:   0.026 40
r_work: 0.23721 shift mean:   0.002 shift max:   0.027 41
r_work: 0.23700 shift mean:   0.002 shift max:   0.025 42
r_work: 0.23680 shift mean:   0.002 shift max:   0.026 43
r_work: 0.23667 shift mean:   0.002 shift max:   0.022 44
r_work: 0.23647 shift mean:   0.002 shift max:   0.021 45
r_work: 0.23631 shift mean:   0.002 shift max:   0.020 46
r_work: 0.23612 shift mean:   0.002 shift max:   0.023 47
r_work: 0.23595 shift mean:   0.002 shift max:   0.022 48
r_work: 0.23577 shift mean:   0.002 shift max:   0.024 49
r_work: 0.23560 shift mean:   0.002 shift max:   0.024 50
r_work: 0.23543 shift mean:   0.002 shift max:   0.024 51
r_work: 0.23528 shift mean:   0.002 shift max:   0.022 52
r_work: 0.23512 shift mean:   0.002 shift max:   0.021 53
r_work: 0.23496 shift mean:   0.002 shift max:   0.021 54
r_work: 0.23479 shift mean:   0.002 shift max:   0.019 55
r_work: 0.23465 shift mean:   0.002 shift max:   0.018 56
r_work: 0.23450 shift mean:   0.002 shift max:   0.019 57
r_work: 0.23436 shift mean:   0.002 shift max:   0.017 58
r_work: 0.23421 shift mean:   0.002 shift max:   0.017 59
r_work: 0.23409 shift mean:   0.002 shift max:   0.017 60
r_work: 0.23395 shift mean:   0.002 shift max:   0.017 61
r_work: 0.23383 shift mean:   0.002 shift max:   0.018 62
r_work: 0.23372 shift mean:   0.001 shift max:   0.016 63
r_work: 0.23360 shift mean:   0.001 shift max:   0.017 64
r_work: 0.23349 shift mean:   0.001 shift max:   0.014 65
r_work: 0.23340 shift mean:   0.001 shift max:   0.014 66
r_work: 0.23327 shift mean:   0.001 shift max:   0.013 67
r_work: 0.23318 shift mean:   0.001 shift max:   0.012 68
r_work: 0.23309 shift mean:   0.001 shift max:   0.014 69
r_work: 0.23298 shift mean:   0.001 shift max:   0.013 70
r_work: 0.23286 shift mean:   0.002 shift max:   0.014 71
r_work: 0.23272 shift mean:   0.002 shift max:   0.015 72
r_work: 0.23260 shift mean:   0.002 shift max:   0.014 73
r_work: 0.23247 shift mean:   0.002 shift max:   0.016 74
r_work: 0.23239 shift mean:   0.001 shift max:   0.012 75
r_work: 0.23227 shift mean:   0.002 shift max:   0.016 76
r_work: 0.23221 shift mean:   0.001 shift max:   0.010 77
r_work: 0.23213 shift mean:   0.001 shift max:   0.013 78
r_work: 0.23202 shift mean:   0.002 shift max:   0.015 79
r_work: 0.23193 shift mean:   0.002 shift max:   0.015 80
r_work: 0.23183 shift mean:   0.002 shift max:   0.017 81
r_work: 0.23177 shift mean:   0.002 shift max:   0.015 82
r_work: 0.23169 shift mean:   0.002 shift max:   0.016 83
r_work: 0.23161 shift mean:   0.001 shift max:   0.013 84
r_work: 0.23156 shift mean:   0.002 shift max:   0.014 85
r_work: 0.23151 shift mean:   0.001 shift max:   0.013 86
r_work: 0.23144 shift mean:   0.001 shift max:   0.013 87
r_work: 0.23139 shift mean:   0.002 shift max:   0.015 88
r_work: 0.23135 shift mean:   0.001 shift max:   0.013 89
r_work: 0.23131 shift mean:   0.002 shift max:   0.015 90
r_work: 0.23127 shift mean:   0.001 shift max:   0.013 91
r_work: 0.23121 shift mean:   0.002 shift max:   0.015 92
r_work: 0.23118 shift mean:   0.001 shift max:   0.013 93
r_work: 0.23113 shift mean:   0.001 shift max:   0.014 94
r_work: 0.23111 shift mean:   0.002 shift max:   0.014 95
r_work: 0.23107 shift mean:   0.001 shift max:   0.014 96
r_work: 0.23105 shift mean:   0.002 shift max:   0.019 97
r_work: 0.23104 shift mean:   0.001 shift max:   0.015 98
r_work: 0.23101 shift mean:   0.002 shift max:   0.020 99
r_work: 0.23099 shift mean:   0.001 shift max:   0.018 100
r_work: 0.23097 shift mean:   0.001 shift max:   0.019 101
2: Rw: 0.2310 Rf: 0.2513 Rf-Rw: 0.0203 bond: 0.009 angle: 1.75 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 0.68 Z: -2.77 cb: 0.73 shift start/prev: 0.141 0.026 rws(prev):  2.250 rws:  2.250 n_fev: 101
2: Rw: 0.2310 Rf: 0.2513 Rf-Rw: 0.0203 bond: 0.009 angle: 1.75 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 0.68 Z: -2.77 cb: 0.73 shift start/prev: 0.141 0.026 rws(prev):  2.250 rws:  3.375 n_fev: 101 (NEXT)
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24817 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24816 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24812 shift mean:   0.000 shift max:   0.013 4
r_work: 0.24805 shift mean:   0.000 shift max:   0.020 5
r_work: 0.24796 shift mean:   0.000 shift max:   0.025 6
r_work: 0.24784 shift mean:   0.000 shift max:   0.029 7
r_work: 0.24771 shift mean:   0.000 shift max:   0.032 8
r_work: 0.24756 shift mean:   0.000 shift max:   0.036 9
r_work: 0.24737 shift mean:   0.001 shift max:   0.041 10
r_work: 0.24712 shift mean:   0.001 shift max:   0.045 11
r_work: 0.24673 shift mean:   0.001 shift max:   0.071 12
r_work: 0.24645 shift mean:   0.001 shift max:   0.047 13
r_work: 0.24614 shift mean:   0.001 shift max:   0.055 14
r_work: 0.24572 shift mean:   0.002 shift max:   0.074 15
r_work: 0.24548 shift mean:   0.001 shift max:   0.049 16
r_work: 0.24515 shift mean:   0.001 shift max:   0.056 17
r_work: 0.24488 shift mean:   0.001 shift max:   0.046 18
r_work: 0.24461 shift mean:   0.001 shift max:   0.045 19
r_work: 0.24425 shift mean:   0.002 shift max:   0.052 20
r_work: 0.24404 shift mean:   0.001 shift max:   0.035 21
r_work: 0.24373 shift mean:   0.002 shift max:   0.049 22
r_work: 0.24350 shift mean:   0.001 shift max:   0.037 23
r_work: 0.24328 shift mean:   0.001 shift max:   0.042 24
r_work: 0.24303 shift mean:   0.002 shift max:   0.047 25
r_work: 0.24284 shift mean:   0.001 shift max:   0.040 26
r_work: 0.24260 shift mean:   0.002 shift max:   0.050 27
r_work: 0.24241 shift mean:   0.001 shift max:   0.037 28
r_work: 0.24222 shift mean:   0.002 shift max:   0.041 29
r_work: 0.24204 shift mean:   0.001 shift max:   0.035 30
r_work: 0.24187 shift mean:   0.001 shift max:   0.034 31
r_work: 0.24169 shift mean:   0.001 shift max:   0.033 32
r_work: 0.24153 shift mean:   0.001 shift max:   0.029 33
r_work: 0.24139 shift mean:   0.001 shift max:   0.028 34
r_work: 0.24124 shift mean:   0.001 shift max:   0.024 35
r_work: 0.24111 shift mean:   0.001 shift max:   0.023 36
r_work: 0.24096 shift mean:   0.001 shift max:   0.024 37
r_work: 0.24083 shift mean:   0.001 shift max:   0.024 38
r_work: 0.24068 shift mean:   0.002 shift max:   0.026 39
r_work: 0.24058 shift mean:   0.001 shift max:   0.023 40
r_work: 0.24045 shift mean:   0.002 shift max:   0.025 41
r_work: 0.24032 shift mean:   0.001 shift max:   0.023 42
r_work: 0.24021 shift mean:   0.002 shift max:   0.024 43
r_work: 0.24010 shift mean:   0.001 shift max:   0.022 44
r_work: 0.23997 shift mean:   0.002 shift max:   0.020 45
r_work: 0.23987 shift mean:   0.002 shift max:   0.021 46
r_work: 0.23974 shift mean:   0.002 shift max:   0.023 47
r_work: 0.23964 shift mean:   0.002 shift max:   0.022 48
r_work: 0.23953 shift mean:   0.002 shift max:   0.024 49
r_work: 0.23943 shift mean:   0.002 shift max:   0.023 50
r_work: 0.23932 shift mean:   0.002 shift max:   0.025 51
r_work: 0.23923 shift mean:   0.001 shift max:   0.021 52
r_work: 0.23914 shift mean:   0.002 shift max:   0.021 53
r_work: 0.23905 shift mean:   0.002 shift max:   0.021 54
r_work: 0.23897 shift mean:   0.002 shift max:   0.020 55
r_work: 0.23889 shift mean:   0.002 shift max:   0.020 56
r_work: 0.23876 shift mean:   0.002 shift max:   0.018 57
r_work: 0.23870 shift mean:   0.002 shift max:   0.018 58
r_work: 0.23861 shift mean:   0.001 shift max:   0.016 59
r_work: 0.23851 shift mean:   0.002 shift max:   0.017 60
r_work: 0.23844 shift mean:   0.001 shift max:   0.015 61
r_work: 0.23837 shift mean:   0.001 shift max:   0.016 62
r_work: 0.23830 shift mean:   0.001 shift max:   0.015 63
r_work: 0.23823 shift mean:   0.001 shift max:   0.015 64
r_work: 0.23816 shift mean:   0.001 shift max:   0.014 65
r_work: 0.23809 shift mean:   0.001 shift max:   0.014 66
r_work: 0.23802 shift mean:   0.001 shift max:   0.013 67
r_work: 0.23794 shift mean:   0.001 shift max:   0.014 68
r_work: 0.23789 shift mean:   0.001 shift max:   0.013 69
r_work: 0.23780 shift mean:   0.002 shift max:   0.016 70
r_work: 0.23774 shift mean:   0.001 shift max:   0.013 71
r_work: 0.23768 shift mean:   0.002 shift max:   0.016 72
r_work: 0.23762 shift mean:   0.001 shift max:   0.012 73
r_work: 0.23754 shift mean:   0.002 shift max:   0.015 74
r_work: 0.23746 shift mean:   0.002 shift max:   0.014 75
r_work: 0.23739 shift mean:   0.002 shift max:   0.017 76
r_work: 0.23732 shift mean:   0.002 shift max:   0.017 77
r_work: 0.23726 shift mean:   0.002 shift max:   0.017 78
r_work: 0.23719 shift mean:   0.002 shift max:   0.018 79
r_work: 0.23715 shift mean:   0.001 shift max:   0.014 80
r_work: 0.23709 shift mean:   0.002 shift max:   0.017 81
r_work: 0.23705 shift mean:   0.001 shift max:   0.014 82
r_work: 0.23700 shift mean:   0.001 shift max:   0.014 83
r_work: 0.23696 shift mean:   0.002 shift max:   0.017 84
r_work: 0.23695 shift mean:   0.001 shift max:   0.014 85
r_work: 0.23693 shift mean:   0.002 shift max:   0.017 86
r_work: 0.23689 shift mean:   0.001 shift max:   0.014 87
r_work: 0.23687 shift mean:   0.002 shift max:   0.016 88
r_work: 0.23685 shift mean:   0.001 shift max:   0.015 89
r_work: 0.23681 shift mean:   0.002 shift max:   0.016 90
r_work: 0.23678 shift mean:   0.002 shift max:   0.016 91
r_work: 0.23678 shift mean:   0.001 shift max:   0.014 92
r_work: 0.23679 shift mean:   0.002 shift max:   0.018 93
r_work: 0.23678 shift mean:   0.001 shift max:   0.012 94
r_work: 0.23675 shift mean:   0.002 shift max:   0.016 95
r_work: 0.23676 shift mean:   0.001 shift max:   0.014 96
r_work: 0.23675 shift mean:   0.001 shift max:   0.015 97
r_work: 0.23675 shift mean:   0.002 shift max:   0.020 98
r_work: 0.23675 shift mean:   0.001 shift max:   0.016 99
r_work: 0.23674 shift mean:   0.002 shift max:   0.021 100
r_work: 0.23675 shift mean:   0.001 shift max:   0.018 101
3: Rw: 0.2367 Rf: 0.2528 Rf-Rw: 0.0161 bond: 0.009 angle: 1.74 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.76 cb: 0.73 shift start/prev: 0.134 0.022 rws(prev):  3.375 rws:  3.375 n_fev: 101
3: Rw: 0.2367 Rf: 0.2528 Rf-Rw: 0.0161 bond: 0.009 angle: 1.74 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.76 cb: 0.73 shift start/prev: 0.134 0.022 rws(prev):  3.375 rws:  5.062 n_fev: 101 (NEXT)
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24826 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24825 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24822 shift mean:   0.000 shift max:   0.013 4
r_work: 0.24817 shift mean:   0.000 shift max:   0.020 5
r_work: 0.24809 shift mean:   0.000 shift max:   0.025 6
r_work: 0.24800 shift mean:   0.000 shift max:   0.029 7
r_work: 0.24788 shift mean:   0.000 shift max:   0.031 8
r_work: 0.24775 shift mean:   0.000 shift max:   0.036 9
r_work: 0.24760 shift mean:   0.001 shift max:   0.040 10
r_work: 0.24741 shift mean:   0.001 shift max:   0.045 11
r_work: 0.24711 shift mean:   0.001 shift max:   0.069 12
r_work: 0.24688 shift mean:   0.001 shift max:   0.047 13
r_work: 0.24665 shift mean:   0.001 shift max:   0.054 14
r_work: 0.24631 shift mean:   0.001 shift max:   0.076 15
r_work: 0.24610 shift mean:   0.001 shift max:   0.049 16
r_work: 0.24586 shift mean:   0.001 shift max:   0.054 17
r_work: 0.24565 shift mean:   0.001 shift max:   0.047 18
r_work: 0.24546 shift mean:   0.001 shift max:   0.044 19
r_work: 0.24519 shift mean:   0.002 shift max:   0.051 20
r_work: 0.24502 shift mean:   0.001 shift max:   0.034 21
r_work: 0.24481 shift mean:   0.002 shift max:   0.047 22
r_work: 0.24467 shift mean:   0.001 shift max:   0.037 23
r_work: 0.24451 shift mean:   0.001 shift max:   0.042 24
r_work: 0.24434 shift mean:   0.001 shift max:   0.045 25
r_work: 0.24420 shift mean:   0.001 shift max:   0.040 26
r_work: 0.24403 shift mean:   0.002 shift max:   0.049 27
r_work: 0.24391 shift mean:   0.001 shift max:   0.037 28
r_work: 0.24378 shift mean:   0.001 shift max:   0.042 29
r_work: 0.24366 shift mean:   0.001 shift max:   0.034 30
r_work: 0.24356 shift mean:   0.001 shift max:   0.035 31
r_work: 0.24345 shift mean:   0.001 shift max:   0.032 32
r_work: 0.24334 shift mean:   0.001 shift max:   0.030 33
r_work: 0.24323 shift mean:   0.001 shift max:   0.028 34
r_work: 0.24314 shift mean:   0.001 shift max:   0.024 35
r_work: 0.24305 shift mean:   0.001 shift max:   0.024 36
r_work: 0.24297 shift mean:   0.001 shift max:   0.023 37
r_work: 0.24288 shift mean:   0.001 shift max:   0.025 38
r_work: 0.24280 shift mean:   0.001 shift max:   0.025 39
r_work: 0.24272 shift mean:   0.001 shift max:   0.024 40
r_work: 0.24265 shift mean:   0.001 shift max:   0.025 41
r_work: 0.24259 shift mean:   0.001 shift max:   0.022 42
r_work: 0.24250 shift mean:   0.001 shift max:   0.024 43
r_work: 0.24244 shift mean:   0.001 shift max:   0.021 44
r_work: 0.24238 shift mean:   0.001 shift max:   0.021 45
r_work: 0.24234 shift mean:   0.001 shift max:   0.020 46
r_work: 0.24227 shift mean:   0.002 shift max:   0.023 47
r_work: 0.24222 shift mean:   0.001 shift max:   0.022 48
r_work: 0.24216 shift mean:   0.002 shift max:   0.024 49
r_work: 0.24213 shift mean:   0.002 shift max:   0.024 50
r_work: 0.24207 shift mean:   0.002 shift max:   0.024 51
r_work: 0.24204 shift mean:   0.001 shift max:   0.022 52
r_work: 0.24200 shift mean:   0.002 shift max:   0.022 53
r_work: 0.24196 shift mean:   0.001 shift max:   0.022 54
r_work: 0.24190 shift mean:   0.002 shift max:   0.020 55
r_work: 0.24186 shift mean:   0.001 shift max:   0.019 56
r_work: 0.24183 shift mean:   0.002 shift max:   0.018 57
r_work: 0.24179 shift mean:   0.002 shift max:   0.018 58
r_work: 0.24176 shift mean:   0.001 shift max:   0.016 59
r_work: 0.24174 shift mean:   0.002 shift max:   0.017 60
r_work: 0.24170 shift mean:   0.001 shift max:   0.015 61
r_work: 0.24166 shift mean:   0.001 shift max:   0.016 62
r_work: 0.24164 shift mean:   0.001 shift max:   0.014 63
r_work: 0.24162 shift mean:   0.001 shift max:   0.015 64
r_work: 0.24160 shift mean:   0.001 shift max:   0.013 65
r_work: 0.24158 shift mean:   0.001 shift max:   0.012 66
r_work: 0.24156 shift mean:   0.001 shift max:   0.013 67
r_work: 0.24153 shift mean:   0.001 shift max:   0.013 68
r_work: 0.24150 shift mean:   0.001 shift max:   0.014 69
r_work: 0.24146 shift mean:   0.002 shift max:   0.016 70
r_work: 0.24144 shift mean:   0.001 shift max:   0.014 71
r_work: 0.24140 shift mean:   0.002 shift max:   0.017 72
r_work: 0.24137 shift mean:   0.001 shift max:   0.014 73
r_work: 0.24133 shift mean:   0.002 shift max:   0.017 74
r_work: 0.24131 shift mean:   0.001 shift max:   0.014 75
r_work: 0.24128 shift mean:   0.002 shift max:   0.018 76
r_work: 0.24126 shift mean:   0.001 shift max:   0.015 77
r_work: 0.24125 shift mean:   0.002 shift max:   0.017 78
r_work: 0.24124 shift mean:   0.002 shift max:   0.017 79
r_work: 0.24122 shift mean:   0.002 shift max:   0.017 80
r_work: 0.24119 shift mean:   0.002 shift max:   0.019 81
r_work: 0.24119 shift mean:   0.001 shift max:   0.015 82
r_work: 0.24115 shift mean:   0.002 shift max:   0.019 83
r_work: 0.24118 shift mean:   0.001 shift max:   0.015 84
r_work: 0.24118 shift mean:   0.002 shift max:   0.016 85
r_work: 0.24117 shift mean:   0.002 shift max:   0.016 86
r_work: 0.24119 shift mean:   0.001 shift max:   0.015 87
r_work: 0.24121 shift mean:   0.002 shift max:   0.017 88
r_work: 0.24121 shift mean:   0.001 shift max:   0.014 89
r_work: 0.24121 shift mean:   0.002 shift max:   0.016 90
r_work: 0.24123 shift mean:   0.001 shift max:   0.013 91
r_work: 0.24125 shift mean:   0.001 shift max:   0.015 92
r_work: 0.24126 shift mean:   0.001 shift max:   0.013 93
r_work: 0.24130 shift mean:   0.001 shift max:   0.014 94
r_work: 0.24130 shift mean:   0.001 shift max:   0.013 95
r_work: 0.24133 shift mean:   0.001 shift max:   0.013 96
r_work: 0.24135 shift mean:   0.001 shift max:   0.016 97
r_work: 0.24138 shift mean:   0.001 shift max:   0.015 98
r_work: 0.24141 shift mean:   0.001 shift max:   0.018 99
r_work: 0.24143 shift mean:   0.001 shift max:   0.017 100
r_work: 0.24145 shift mean:   0.001 shift max:   0.018 101
4: Rw: 0.2415 Rf: 0.2543 Rf-Rw: 0.0128 bond: 0.009 angle: 1.73 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.76 cb: 0.73 shift start/prev: 0.129 0.017 rws(prev):  5.062 rws:  5.062 n_fev: 101
4: Rw: 0.2415 Rf: 0.2543 Rf-Rw: 0.0128 bond: 0.009 angle: 1.73 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.76 cb: 0.73 shift start/prev: 0.129 0.017 rws(prev):  5.062 rws:  7.594 n_fev: 101 (NEXT)
r_work: 0.24887 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24833 shift mean:   0.002 shift max:   0.200 2
r_work: 0.24832 shift mean:   0.000 shift max:   0.011 3
r_work: 0.24829 shift mean:   0.000 shift max:   0.013 4
r_work: 0.24824 shift mean:   0.000 shift max:   0.020 5
r_work: 0.24818 shift mean:   0.000 shift max:   0.025 6
r_work: 0.24810 shift mean:   0.000 shift max:   0.028 7
r_work: 0.24801 shift mean:   0.000 shift max:   0.031 8
r_work: 0.24789 shift mean:   0.000 shift max:   0.036 9
r_work: 0.24775 shift mean:   0.001 shift max:   0.040 10
r_work: 0.24759 shift mean:   0.001 shift max:   0.045 11
r_work: 0.24734 shift mean:   0.001 shift max:   0.069 12
r_work: 0.24716 shift mean:   0.001 shift max:   0.047 13
r_work: 0.24698 shift mean:   0.001 shift max:   0.054 14
r_work: 0.24669 shift mean:   0.001 shift max:   0.076 15
r_work: 0.24652 shift mean:   0.001 shift max:   0.049 16
r_work: 0.24635 shift mean:   0.001 shift max:   0.053 17
r_work: 0.24619 shift mean:   0.001 shift max:   0.047 18
r_work: 0.24602 shift mean:   0.001 shift max:   0.044 19
r_work: 0.24583 shift mean:   0.002 shift max:   0.051 20
r_work: 0.24570 shift mean:   0.001 shift max:   0.034 21
r_work: 0.24555 shift mean:   0.001 shift max:   0.048 22
r_work: 0.24543 shift mean:   0.001 shift max:   0.037 23
r_work: 0.24531 shift mean:   0.001 shift max:   0.042 24
r_work: 0.24520 shift mean:   0.001 shift max:   0.044 25
r_work: 0.24510 shift mean:   0.001 shift max:   0.039 26
r_work: 0.24500 shift mean:   0.001 shift max:   0.047 27
r_work: 0.24492 shift mean:   0.001 shift max:   0.037 28
r_work: 0.24484 shift mean:   0.001 shift max:   0.042 29
r_work: 0.24476 shift mean:   0.001 shift max:   0.034 30
r_work: 0.24469 shift mean:   0.001 shift max:   0.036 31
r_work: 0.24463 shift mean:   0.001 shift max:   0.032 32
r_work: 0.24456 shift mean:   0.001 shift max:   0.030 33
r_work: 0.24449 shift mean:   0.001 shift max:   0.028 34
r_work: 0.24445 shift mean:   0.001 shift max:   0.025 35
r_work: 0.24441 shift mean:   0.001 shift max:   0.023 36
r_work: 0.24438 shift mean:   0.001 shift max:   0.023 37
r_work: 0.24432 shift mean:   0.001 shift max:   0.024 38
r_work: 0.24428 shift mean:   0.001 shift max:   0.024 39
r_work: 0.24424 shift mean:   0.001 shift max:   0.024 40
r_work: 0.24419 shift mean:   0.001 shift max:   0.024 41
r_work: 0.24415 shift mean:   0.001 shift max:   0.023 42
r_work: 0.24414 shift mean:   0.001 shift max:   0.023 43
r_work: 0.24409 shift mean:   0.001 shift max:   0.022 44
r_work: 0.24407 shift mean:   0.001 shift max:   0.021 45
r_work: 0.24405 shift mean:   0.001 shift max:   0.021 46
r_work: 0.24401 shift mean:   0.002 shift max:   0.024 47
r_work: 0.24402 shift mean:   0.001 shift max:   0.022 48
r_work: 0.24402 shift mean:   0.002 shift max:   0.025 49
r_work: 0.24402 shift mean:   0.001 shift max:   0.023 50
r_work: 0.24400 shift mean:   0.002 shift max:   0.025 51
r_work: 0.24399 shift mean:   0.001 shift max:   0.023 52
r_work: 0.24399 shift mean:   0.002 shift max:   0.023 53
r_work: 0.24399 shift mean:   0.002 shift max:   0.024 54
r_work: 0.24401 shift mean:   0.002 shift max:   0.021 55
r_work: 0.24401 shift mean:   0.002 shift max:   0.021 56
r_work: 0.24403 shift mean:   0.002 shift max:   0.019 57
r_work: 0.24403 shift mean:   0.001 shift max:   0.017 58
r_work: 0.24404 shift mean:   0.001 shift max:   0.015 59
r_work: 0.24404 shift mean:   0.001 shift max:   0.015 60
r_work: 0.24404 shift mean:   0.001 shift max:   0.015 61
r_work: 0.24405 shift mean:   0.001 shift max:   0.014 62
r_work: 0.24405 shift mean:   0.001 shift max:   0.014 63
r_work: 0.24405 shift mean:   0.001 shift max:   0.015 64
r_work: 0.24406 shift mean:   0.001 shift max:   0.013 65
r_work: 0.24406 shift mean:   0.001 shift max:   0.016 66
r_work: 0.24406 shift mean:   0.001 shift max:   0.011 67
r_work: 0.24409 shift mean:   0.001 shift max:   0.014 68
r_work: 0.24410 shift mean:   0.001 shift max:   0.013 69
r_work: 0.24410 shift mean:   0.001 shift max:   0.014 70
r_work: 0.24409 shift mean:   0.002 shift max:   0.016 71
r_work: 0.24409 shift mean:   0.002 shift max:   0.016 72
r_work: 0.24411 shift mean:   0.002 shift max:   0.017 73
r_work: 0.24412 shift mean:   0.002 shift max:   0.018 74
r_work: 0.24415 shift mean:   0.002 shift max:   0.017 75
r_work: 0.24416 shift mean:   0.002 shift max:   0.019 76
r_work: 0.24419 shift mean:   0.002 shift max:   0.019 77
r_work: 0.24420 shift mean:   0.002 shift max:   0.017 78
r_work: 0.24422 shift mean:   0.002 shift max:   0.020 79
r_work: 0.24424 shift mean:   0.002 shift max:   0.017 80
r_work: 0.24428 shift mean:   0.002 shift max:   0.019 81
r_work: 0.24429 shift mean:   0.001 shift max:   0.016 82
r_work: 0.24432 shift mean:   0.002 shift max:   0.018 83
r_work: 0.24436 shift mean:   0.001 shift max:   0.015 84
r_work: 0.24439 shift mean:   0.002 shift max:   0.017 85
r_work: 0.24442 shift mean:   0.002 shift max:   0.016 86
r_work: 0.24448 shift mean:   0.002 shift max:   0.018 87
r_work: 0.24453 shift mean:   0.002 shift max:   0.017 88
r_work: 0.24458 shift mean:   0.002 shift max:   0.016 89
r_work: 0.24462 shift mean:   0.002 shift max:   0.018 90
r_work: 0.24465 shift mean:   0.001 shift max:   0.015 91
r_work: 0.24470 shift mean:   0.002 shift max:   0.016 92
r_work: 0.24474 shift mean:   0.001 shift max:   0.015 93
r_work: 0.24479 shift mean:   0.001 shift max:   0.013 94
r_work: 0.24483 shift mean:   0.002 shift max:   0.015 95
r_work: 0.24487 shift mean:   0.001 shift max:   0.011 96
r_work: 0.24493 shift mean:   0.001 shift max:   0.015 97
r_work: 0.24496 shift mean:   0.001 shift max:   0.015 98
r_work: 0.24502 shift mean:   0.001 shift max:   0.018 99
r_work: 0.24506 shift mean:   0.001 shift max:   0.018 100
r_work: 0.24510 shift mean:   0.001 shift max:   0.018 101
5: Rw: 0.2451 Rf: 0.2556 Rf-Rw: 0.0104 bond: 0.009 angle: 1.73 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.77 cb: 0.73 shift start/prev: 0.129 0.013 rws(prev):  7.594 rws:  7.594 n_fev: 101
5: Rw: 0.2451 Rf: 0.2556 Rf-Rw: 0.0104 bond: 0.009 angle: 1.73 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.77 cb: 0.73 shift start/prev: 0.129 0.013 rws(prev):  7.594 rws: 11.391 n_fev: 101 (NEXT)
Bond rmsd stalled. Stopping weight search.
Weight search yields no result. Using last result.
Taking result with Rwork, Rfree: 0.2451 0.2556
Best Rwork, Rfree (at refinement start): 0.2449 0.2557
At refinement start
 Rw: 0.2449 Rf: 0.2557 Rf-Rw: 0.0109 bond: 0.009 angle: 1.73 clash: 0.8 rota: 10.70 rama: f: 92.15 o: 1.02 Z: -2.77 cb: 0.73 shift start/prev: 0.129 0.000 
Refinement:
r_work: 0.24489 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24570 shift mean:   0.006 shift max:   0.200 2
r_work: 0.24520 shift mean:   0.003 shift max:   0.122 3
r_work: 0.24515 shift mean:   0.000 shift max:   0.015 4
r_work: 0.24509 shift mean:   0.000 shift max:   0.016 5
r_work: 0.24506 shift mean:   0.000 shift max:   0.012 6
r_work: 0.24503 shift mean:   0.000 shift max:   0.008 7
r_work: 0.24502 shift mean:   0.000 shift max:   0.006 8
r_work: 0.24501 shift mean:   0.000 shift max:   0.004 9
r_work: 0.24500 shift mean:   0.000 shift max:   0.003 10
r_work: 0.24500 shift mean:   0.000 shift max:   0.002 11
r_work: 0.24499 shift mean:   0.000 shift max:   0.002 12
r_work: 0.24499 shift mean:   0.000 shift max:   0.002 13
r_work: 0.24499 shift mean:   0.000 shift max:   0.001 14
r_work: 0.24499 shift mean:   0.000 shift max:   0.001 15
r_work: 0.24500 shift mean:   0.000 shift max:   0.001 16
r_work: 0.24499 shift mean:   0.000 shift max:   0.001 17
r_work: 0.24499 shift mean:   0.000 shift max:   0.001 18
r_work: 0.24500 shift mean:   0.000 shift max:   0.001 19
r_work: 0.24500 shift mean:   0.000 shift max:   0.001 20
r_work: 0.24500 shift mean:   0.000 shift max:   0.001 21
r_work: 0.24501 shift mean:   0.000 shift max:   0.002 22
r_work: 0.24503 shift mean:   0.000 shift max:   0.003 23
r_work: 0.24507 shift mean:   0.000 shift max:   0.004 24
r_work: 0.24513 shift mean:   0.001 shift max:   0.006 25
r_work: 0.24524 shift mean:   0.001 shift max:   0.012 26
r_work: 0.24528 shift mean:   0.000 shift max:   0.005 27
r_work: 0.24532 shift mean:   0.000 shift max:   0.004 28
r_work: 0.24536 shift mean:   0.000 shift max:   0.004 29
r_work: 0.24540 shift mean:   0.000 shift max:   0.004 30
r_work: 0.24545 shift mean:   0.000 shift max:   0.004 31
r_work: 0.24549 shift mean:   0.000 shift max:   0.004 32
r_work: 0.24553 shift mean:   0.000 shift max:   0.004 33
r_work: 0.24558 shift mean:   0.001 shift max:   0.005 34
r_work: 0.24564 shift mean:   0.001 shift max:   0.006 35
r_work: 0.24572 shift mean:   0.001 shift max:   0.006 36
r_work: 0.24580 shift mean:   0.001 shift max:   0.007 37
r_work: 0.24589 shift mean:   0.001 shift max:   0.007 38
r_work: 0.24597 shift mean:   0.001 shift max:   0.007 39
r_work: 0.24611 shift mean:   0.001 shift max:   0.009 40
r_work: 0.24624 shift mean:   0.001 shift max:   0.010 41
r_work: 0.24640 shift mean:   0.002 shift max:   0.012 42
r_work: 0.24654 shift mean:   0.001 shift max:   0.010 43
r_work: 0.24671 shift mean:   0.002 shift max:   0.014 44
r_work: 0.24683 shift mean:   0.001 shift max:   0.011 45
r_work: 0.24699 shift mean:   0.002 shift max:   0.014 46
r_work: 0.24714 shift mean:   0.002 shift max:   0.012 47
r_work: 0.24730 shift mean:   0.002 shift max:   0.014 48
r_work: 0.24744 shift mean:   0.002 shift max:   0.013 49
r_work: 0.24762 shift mean:   0.002 shift max:   0.015 50
r_work: 0.24779 shift mean:   0.002 shift max:   0.014 51
r_work: 0.24797 shift mean:   0.002 shift max:   0.014 52
0: Rw: 0.2480 Rf: 0.2571 Rf-Rw: 0.0092 bond: 0.009 angle: 1.72 clash: 0.4 rota: 10.29 rama: f: 91.47 o: 1.02 Z: -2.80 cb: 0.37 shift start/prev: 0.146 0.031 n_fev: 52
r_work: 0.24797 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24807 shift mean:   0.009 shift max:   0.138 2
r_work: 0.24797 shift mean:   0.007 shift max:   0.114 3
r_work: 0.24798 shift mean:   0.000 shift max:   0.004 4
r_work: 0.24798 shift mean:   0.000 shift max:   0.004 5
r_work: 0.24798 shift mean:   0.000 shift max:   0.003 6
r_work: 0.24798 shift mean:   0.000 shift max:   0.002 7
r_work: 0.24798 shift mean:   0.000 shift max:   0.002 8
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 11
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 12
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 13
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 14
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 15
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 16
r_work: 0.24797 shift mean:   0.000 shift max:   0.001 17
r_work: 0.24797 shift mean:   0.000 shift max:   0.001 18
r_work: 0.24798 shift mean:   0.000 shift max:   0.001 19
r_work: 0.24797 shift mean:   0.000 shift max:   0.002 20
r_work: 0.24798 shift mean:   0.000 shift max:   0.003 21
r_work: 0.24798 shift mean:   0.000 shift max:   0.004 22
r_work: 0.24798 shift mean:   0.000 shift max:   0.006 23
r_work: 0.24795 shift mean:   0.001 shift max:   0.010 24
r_work: 0.24796 shift mean:   0.001 shift max:   0.015 25
r_work: 0.24797 shift mean:   0.000 shift max:   0.007 26
r_work: 0.24797 shift mean:   0.000 shift max:   0.006 27
r_work: 0.24797 shift mean:   0.000 shift max:   0.008 28
r_work: 0.24797 shift mean:   0.000 shift max:   0.007 29
r_work: 0.24798 shift mean:   0.000 shift max:   0.007 30
r_work: 0.24799 shift mean:   0.001 shift max:   0.010 31
r_work: 0.24800 shift mean:   0.001 shift max:   0.008 32
r_work: 0.24801 shift mean:   0.001 shift max:   0.010 33
r_work: 0.24803 shift mean:   0.001 shift max:   0.013 34
r_work: 0.24804 shift mean:   0.001 shift max:   0.017 35
r_work: 0.24806 shift mean:   0.001 shift max:   0.015 36
r_work: 0.24809 shift mean:   0.001 shift max:   0.020 37
r_work: 0.24811 shift mean:   0.001 shift max:   0.016 38
r_work: 0.24815 shift mean:   0.001 shift max:   0.018 39
r_work: 0.24819 shift mean:   0.001 shift max:   0.021 40
r_work: 0.24823 shift mean:   0.001 shift max:   0.018 41
r_work: 0.24826 shift mean:   0.001 shift max:   0.022 42
r_work: 0.24831 shift mean:   0.001 shift max:   0.021 43
r_work: 0.24837 shift mean:   0.001 shift max:   0.020 44
r_work: 0.24843 shift mean:   0.001 shift max:   0.028 45
r_work: 0.24849 shift mean:   0.001 shift max:   0.019 46
r_work: 0.24860 shift mean:   0.001 shift max:   0.029 47
r_work: 0.24866 shift mean:   0.001 shift max:   0.026 48
r_work: 0.24879 shift mean:   0.001 shift max:   0.035 49
r_work: 0.24888 shift mean:   0.001 shift max:   0.028 50
r_work: 0.24898 shift mean:   0.001 shift max:   0.027 51
r_work: 0.24910 shift mean:   0.001 shift max:   0.027 52
1: Rw: 0.2491 Rf: 0.2582 Rf-Rw: 0.0091 bond: 0.009 angle: 1.72 clash: 0.6 rota: 10.29 rama: f: 92.15 o: 1.02 Z: -2.77 cb: 0.73 shift start/prev: 0.162 0.023 n_fev: 52
r_work: 0.24910 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24963 shift mean:   0.009 shift max:   0.180 2
r_work: 0.24915 shift mean:   0.008 shift max:   0.166 3
r_work: 0.24914 shift mean:   0.000 shift max:   0.002 4
r_work: 0.24913 shift mean:   0.000 shift max:   0.002 5
r_work: 0.24913 shift mean:   0.000 shift max:   0.002 6
r_work: 0.24912 shift mean:   0.000 shift max:   0.001 7
r_work: 0.24913 shift mean:   0.000 shift max:   0.001 8
r_work: 0.24913 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24913 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24913 shift mean:   0.000 shift max:   0.001 11
r_work: 0.24913 shift mean:   0.000 shift max:   0.001 12
r_work: 0.24914 shift mean:   0.000 shift max:   0.001 13
r_work: 0.24914 shift mean:   0.000 shift max:   0.001 14
r_work: 0.24914 shift mean:   0.000 shift max:   0.001 15
r_work: 0.24915 shift mean:   0.000 shift max:   0.001 16
r_work: 0.24916 shift mean:   0.000 shift max:   0.001 17
r_work: 0.24918 shift mean:   0.000 shift max:   0.002 18
r_work: 0.24920 shift mean:   0.000 shift max:   0.003 19
r_work: 0.24922 shift mean:   0.000 shift max:   0.005 20
r_work: 0.24927 shift mean:   0.001 shift max:   0.007 21
r_work: 0.24931 shift mean:   0.000 shift max:   0.005 22
r_work: 0.24934 shift mean:   0.000 shift max:   0.004 23
r_work: 0.24938 shift mean:   0.000 shift max:   0.005 24
r_work: 0.24941 shift mean:   0.000 shift max:   0.004 25
r_work: 0.24944 shift mean:   0.000 shift max:   0.004 26
r_work: 0.24948 shift mean:   0.000 shift max:   0.005 27
r_work: 0.24953 shift mean:   0.000 shift max:   0.005 28
r_work: 0.24960 shift mean:   0.001 shift max:   0.008 29
r_work: 0.24966 shift mean:   0.001 shift max:   0.007 30
r_work: 0.24977 shift mean:   0.001 shift max:   0.011 31
r_work: 0.24986 shift mean:   0.001 shift max:   0.009 32
r_work: 0.24999 shift mean:   0.001 shift max:   0.015 33
r_work: 0.25009 shift mean:   0.001 shift max:   0.011 34
r_work: 0.25023 shift mean:   0.001 shift max:   0.014 35
r_work: 0.25036 shift mean:   0.001 shift max:   0.016 36
r_work: 0.25048 shift mean:   0.001 shift max:   0.015 37
r_work: 0.25063 shift mean:   0.001 shift max:   0.017 38
r_work: 0.25071 shift mean:   0.001 shift max:   0.013 39
r_work: 0.25080 shift mean:   0.001 shift max:   0.014 40
r_work: 0.25090 shift mean:   0.001 shift max:   0.015 41
r_work: 0.25098 shift mean:   0.001 shift max:   0.011 42
r_work: 0.25108 shift mean:   0.001 shift max:   0.016 43
r_work: 0.25114 shift mean:   0.001 shift max:   0.012 44
r_work: 0.25125 shift mean:   0.001 shift max:   0.019 45
r_work: 0.25131 shift mean:   0.001 shift max:   0.017 46
r_work: 0.25145 shift mean:   0.002 shift max:   0.024 47
r_work: 0.25156 shift mean:   0.002 shift max:   0.024 48
r_work: 0.25168 shift mean:   0.002 shift max:   0.025 49
r_work: 0.25183 shift mean:   0.002 shift max:   0.032 50
r_work: 0.25192 shift mean:   0.002 shift max:   0.021 51
r_work: 0.25207 shift mean:   0.002 shift max:   0.028 52
2: Rw: 0.2521 Rf: 0.2606 Rf-Rw: 0.0085 bond: 0.009 angle: 1.71 clash: 0.6 rota: 10.29 rama: f: 92.15 o: 1.02 Z: -2.91 cb: 0.37 shift start/prev: 0.187 0.033 n_fev: 52
r_work: 0.25207 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25242 shift mean:   0.009 shift max:   0.116 2
r_work: 0.25213 shift mean:   0.008 shift max:   0.095 3
r_work: 0.25212 shift mean:   0.000 shift max:   0.004 4
r_work: 0.25211 shift mean:   0.000 shift max:   0.003 5
r_work: 0.25210 shift mean:   0.000 shift max:   0.002 6
r_work: 0.25210 shift mean:   0.000 shift max:   0.002 7
r_work: 0.25211 shift mean:   0.000 shift max:   0.002 8
r_work: 0.25210 shift mean:   0.000 shift max:   0.001 9
r_work: 0.25211 shift mean:   0.000 shift max:   0.001 10
r_work: 0.25211 shift mean:   0.000 shift max:   0.001 11
r_work: 0.25211 shift mean:   0.000 shift max:   0.001 12
r_work: 0.25212 shift mean:   0.000 shift max:   0.001 13
r_work: 0.25211 shift mean:   0.000 shift max:   0.001 14
r_work: 0.25212 shift mean:   0.000 shift max:   0.001 15
r_work: 0.25212 shift mean:   0.000 shift max:   0.001 16
r_work: 0.25212 shift mean:   0.000 shift max:   0.001 17
r_work: 0.25213 shift mean:   0.000 shift max:   0.001 18
r_work: 0.25214 shift mean:   0.000 shift max:   0.002 19
r_work: 0.25214 shift mean:   0.000 shift max:   0.002 20
r_work: 0.25216 shift mean:   0.000 shift max:   0.003 21
r_work: 0.25216 shift mean:   0.000 shift max:   0.005 22
r_work: 0.25219 shift mean:   0.001 shift max:   0.007 23
r_work: 0.25221 shift mean:   0.000 shift max:   0.007 24
r_work: 0.25223 shift mean:   0.000 shift max:   0.005 25
r_work: 0.25225 shift mean:   0.000 shift max:   0.005 26
r_work: 0.25227 shift mean:   0.000 shift max:   0.004 27
r_work: 0.25227 shift mean:   0.000 shift max:   0.004 28
r_work: 0.25229 shift mean:   0.000 shift max:   0.006 29
r_work: 0.25230 shift mean:   0.000 shift max:   0.005 30
r_work: 0.25232 shift mean:   0.000 shift max:   0.007 31
r_work: 0.25234 shift mean:   0.000 shift max:   0.009 32
r_work: 0.25237 shift mean:   0.001 shift max:   0.013 33
r_work: 0.25239 shift mean:   0.001 shift max:   0.016 34
r_work: 0.25242 shift mean:   0.001 shift max:   0.020 35
r_work: 0.25246 shift mean:   0.001 shift max:   0.020 36
r_work: 0.25251 shift mean:   0.001 shift max:   0.027 37
r_work: 0.25255 shift mean:   0.001 shift max:   0.024 38
r_work: 0.25260 shift mean:   0.001 shift max:   0.031 39
r_work: 0.25262 shift mean:   0.001 shift max:   0.027 40
r_work: 0.25268 shift mean:   0.001 shift max:   0.029 41
r_work: 0.25274 shift mean:   0.001 shift max:   0.029 42
r_work: 0.25282 shift mean:   0.001 shift max:   0.026 43
r_work: 0.25288 shift mean:   0.001 shift max:   0.026 44
r_work: 0.25294 shift mean:   0.001 shift max:   0.024 45
r_work: 0.25301 shift mean:   0.001 shift max:   0.022 46
r_work: 0.25306 shift mean:   0.001 shift max:   0.024 47
r_work: 0.25310 shift mean:   0.001 shift max:   0.019 48
r_work: 0.25316 shift mean:   0.001 shift max:   0.022 49
r_work: 0.25321 shift mean:   0.001 shift max:   0.023 50
r_work: 0.25330 shift mean:   0.001 shift max:   0.026 51
r_work: 0.25337 shift mean:   0.001 shift max:   0.026 52
3: Rw: 0.2534 Rf: 0.2618 Rf-Rw: 0.0084 bond: 0.009 angle: 1.71 clash: 0.8 rota: 10.70 rama: f: 92.83 o: 1.02 Z: -2.88 cb: 0.73 shift start/prev: 0.202 0.025 n_fev: 52
r_work: 0.25337 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25377 shift mean:   0.007 shift max:   0.200 2
r_work: 0.25342 shift mean:   0.006 shift max:   0.171 3
r_work: 0.25341 shift mean:   0.000 shift max:   0.005 4
r_work: 0.25339 shift mean:   0.000 shift max:   0.005 5
r_work: 0.25339 shift mean:   0.000 shift max:   0.004 6
r_work: 0.25339 shift mean:   0.000 shift max:   0.003 7
r_work: 0.25339 shift mean:   0.000 shift max:   0.002 8
r_work: 0.25339 shift mean:   0.000 shift max:   0.002 9
r_work: 0.25340 shift mean:   0.000 shift max:   0.001 10
r_work: 0.25340 shift mean:   0.000 shift max:   0.001 11
r_work: 0.25340 shift mean:   0.000 shift max:   0.001 12
r_work: 0.25341 shift mean:   0.000 shift max:   0.001 13
r_work: 0.25341 shift mean:   0.000 shift max:   0.001 14
r_work: 0.25341 shift mean:   0.000 shift max:   0.001 15
r_work: 0.25341 shift mean:   0.000 shift max:   0.001 16
r_work: 0.25342 shift mean:   0.000 shift max:   0.001 17
r_work: 0.25342 shift mean:   0.000 shift max:   0.001 18
r_work: 0.25343 shift mean:   0.000 shift max:   0.001 19
r_work: 0.25345 shift mean:   0.000 shift max:   0.002 20
r_work: 0.25346 shift mean:   0.000 shift max:   0.003 21
r_work: 0.25349 shift mean:   0.000 shift max:   0.005 22
r_work: 0.25354 shift mean:   0.001 shift max:   0.008 23
r_work: 0.25363 shift mean:   0.001 shift max:   0.017 24
r_work: 0.25368 shift mean:   0.000 shift max:   0.007 25
r_work: 0.25370 shift mean:   0.000 shift max:   0.006 26
r_work: 0.25373 shift mean:   0.000 shift max:   0.006 27
r_work: 0.25375 shift mean:   0.000 shift max:   0.006 28
r_work: 0.25379 shift mean:   0.000 shift max:   0.006 29
r_work: 0.25383 shift mean:   0.000 shift max:   0.006 30
r_work: 0.25387 shift mean:   0.000 shift max:   0.007 31
r_work: 0.25392 shift mean:   0.000 shift max:   0.008 32
r_work: 0.25397 shift mean:   0.001 shift max:   0.010 33
r_work: 0.25402 shift mean:   0.001 shift max:   0.011 34
r_work: 0.25408 shift mean:   0.001 shift max:   0.013 35
r_work: 0.25415 shift mean:   0.001 shift max:   0.013 36
r_work: 0.25420 shift mean:   0.001 shift max:   0.014 37
r_work: 0.25426 shift mean:   0.001 shift max:   0.016 38
r_work: 0.25432 shift mean:   0.001 shift max:   0.014 39
r_work: 0.25439 shift mean:   0.001 shift max:   0.017 40
r_work: 0.25444 shift mean:   0.001 shift max:   0.012 41
r_work: 0.25449 shift mean:   0.001 shift max:   0.014 42
r_work: 0.25454 shift mean:   0.001 shift max:   0.009 43
r_work: 0.25456 shift mean:   0.001 shift max:   0.010 44
r_work: 0.25459 shift mean:   0.001 shift max:   0.008 45
r_work: 0.25460 shift mean:   0.001 shift max:   0.009 46
r_work: 0.25463 shift mean:   0.001 shift max:   0.009 47
r_work: 0.25465 shift mean:   0.001 shift max:   0.010 48
r_work: 0.25467 shift mean:   0.001 shift max:   0.010 49
r_work: 0.25469 shift mean:   0.001 shift max:   0.013 50
r_work: 0.25471 shift mean:   0.001 shift max:   0.011 51
r_work: 0.25473 shift mean:   0.001 shift max:   0.016 52
4: Rw: 0.2547 Rf: 0.2620 Rf-Rw: 0.0073 bond: 0.009 angle: 1.70 clash: 0.6 rota: 10.29 rama: f: 92.49 o: 1.02 Z: -3.02 cb: 0.37 shift start/prev: 0.212 0.018 n_fev: 52
At refinement end:
 Rw: 0.2547 Rf: 0.2620 Rf-Rw: 0.0073 bond: 0.009 angle: 1.70 clash: 0.6 rota: 10.29 rama: f: 92.49 o: 1.02 Z: -3.02 cb: 0.37 shift start/prev: 0.212 0.018 
Best Rwork, Rfree (after refinement): 0.2547 0.2620
See 1xgo_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 671.81 seconds
wall clock time: 11 minutes 38.29 seconds (698.29 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)