Starting qr.refine
on Mon May 20 22:45:22 2024 by afonine
===============================================================================

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

  Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4iy2/4iy2.mtz
  Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4iy2.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/4iy2/4iy2.mtz"
    }
    default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/4iy2/4iy2.mtz"
    model {
      file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4iy2.pdb"
    }
    default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/4iy2.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)=0.5967 0.5968 0.5810 n_refl.: 6670
       re-set all scales: r(all,work,free)=0.5967 0.5968 0.5810 n_refl.: 6670
         remove outliers: r(all,work,free)=0.5691 0.5701 0.5256 n_refl.: 6654
bulk-solvent and scaling: r(all,work,free)=0.2860 0.2857 0.2938 n_refl.: 6654
         remove outliers: r(all,work,free)=0.2860 0.2857 0.2938 n_refl.: 6654
   Resolution    Compl Nwork Nfree R_work    <Fobs>  <Fmodel> kiso   kani kmask
 36.793-15.524   96.91    93     1 0.4961  3051.568  2718.268 4.318 0.993 0.368
 15.485-12.238   97.00    96     1 0.2581  3058.737  2967.413 3.681 0.994 0.350
 12.212-9.617   100.00   192    10 0.1981  3276.110  3125.188 3.519 0.993 0.325
  9.605-7.558   100.00   374    15 0.2583  2059.237  1944.346 3.436 0.990 0.320
  7.551-5.945    99.50   761    39 0.2998  1127.199  1061.705 2.911 0.985 0.280
  5.945-4.677    99.31  1515    77 0.2783   988.479   909.040 2.596 0.975 0.190
  4.676-3.603    95.60  3309   171 0.2950   695.495   654.564 2.743 0.964 0.110

  Approximation of k_total with k_overall*exp(-b_overall*s**2/4)
    k_overall=2.9422   b_overall=7.5883  
-------------------------------------------------------------------------------
Starting r-factors:
*******************
r_work=0.2857 r_free=0.2938
-------------------------------------------------------------------------------
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  431": "OE1" <-> "OE2"
    Residue "A PHE  457": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  467": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A TYR  518": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A PHE  560": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "A GLU  574": "OE1" <-> "OE2"
    Residue "C GLU  431": "OE1" <-> "OE2"
    Residue "C PHE  457": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "C PHE  467": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "C TYR  518": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "C PHE  560": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2"
    Residue "C GLU  574": "OE1" <-> "OE2"
  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: 4856
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 2428
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 152, 2428
          Classifications: {'peptide': 152}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 144}
    Chain: "C"
      Number of atoms: 2428
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 152, 2428
          Classifications: {'peptide': 152}
          Modifications used: {'COO': 1, 'NH3': 1}
          Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 144}
  Time building chain proxies: 0.61, per 1000 atoms: 0.13
  Number of scatterers: 4856
  At special positions: 0
  Unit cell: (102.513, 104.593, 105.694, 90, 90, 90)
  Space group: I 21 21 21 (No. 24)
  Number of sites at special positions: 0
  Number of scattering types: 6
    Type Number    sf(0)
     Se     12     33.99
     S       4     16.00
     O     482      8.00
     N     382      7.00
     C    1558      6.00
     H    2418      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: 1.16
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  576

  Time building geometry restraints manager: 1.31 seconds

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

  Histogram of bond lengths:
        0.96 -     1.16: 2414
        1.16 -     1.36: 816
        1.36 -     1.57: 1640
        1.57 -     1.77: 0
        1.77 -     1.97: 28
  Bond restraints: 4898
  Sorted by residual:
  bond pdb=" CE1 HIS A 544 "
       pdb=" NE2 HIS A 544 "
    ideal  model  delta    sigma   weight residual
    1.321  1.347 -0.026 1.00e-02 1.00e+04 6.58e+00
  bond pdb=" CE1 HIS C 544 "
       pdb=" NE2 HIS C 544 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.44e+00
  bond pdb=" CE1 HIS A 523 "
       pdb=" NE2 HIS A 523 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.35e+00
  bond pdb=" CE1 HIS C 520 "
       pdb=" NE2 HIS C 520 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.34e+00
  bond pdb=" CE1 HIS A 520 "
       pdb=" NE2 HIS A 520 "
    ideal  model  delta    sigma   weight residual
    1.321  1.346 -0.025 1.00e-02 1.00e+04 6.22e+00
  ... (remaining 4893 not shown)

  Histogram of bond angle deviations from ideal:
       95.31 -   102.89: 27
      102.89 -   110.47: 4241
      110.47 -   118.05: 2511
      118.05 -   125.63: 2034
      125.63 -   133.21: 85
  Bond angle restraints: 8898
  Sorted by residual:
  angle pdb=" CA  ASP C 532 "
        pdb=" CB  ASP C 532 "
        pdb=" CG  ASP C 532 "
      ideal   model   delta    sigma   weight residual
     112.60  117.95   -5.35 1.00e+00 1.00e+00 2.86e+01
  angle pdb=" CA  ASP A 532 "
        pdb=" CB  ASP A 532 "
        pdb=" CG  ASP A 532 "
      ideal   model   delta    sigma   weight residual
     112.60  117.82   -5.22 1.00e+00 1.00e+00 2.72e+01
  angle pdb=" CA  HIS C 523 "
        pdb=" CB  HIS C 523 "
        pdb=" CG  HIS C 523 "
      ideal   model   delta    sigma   weight residual
     113.80  118.67   -4.87 1.00e+00 1.00e+00 2.37e+01
  angle pdb=" CA  ASP C 558 "
        pdb=" CB  ASP C 558 "
        pdb=" CG  ASP C 558 "
      ideal   model   delta    sigma   weight residual
     112.60  116.80   -4.20 1.00e+00 1.00e+00 1.76e+01
  angle pdb=" CA  ASP A 558 "
        pdb=" CB  ASP A 558 "
        pdb=" CG  ASP A 558 "
      ideal   model   delta    sigma   weight residual
     112.60  116.80   -4.20 1.00e+00 1.00e+00 1.76e+01
  ... (remaining 8893 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.69: 2078
       15.69 -    31.38: 143
       31.38 -    47.07: 40
       47.07 -    62.76: 22
       62.76 -    78.45: 5
  Dihedral angle restraints: 2288
    sinusoidal: 1262
      harmonic: 1026
  Sorted by residual:
  dihedral pdb=" CA  GLY C 555 "
           pdb=" C   GLY C 555 "
           pdb=" N   GLU C 556 "
           pdb=" CA  GLU C 556 "
      ideal   model   delta  harmonic     sigma   weight residual
       0.00  -25.72   25.72     0      5.00e+00 4.00e-02 2.65e+01
  dihedral pdb=" CA  GLY A 555 "
           pdb=" C   GLY A 555 "
           pdb=" N   GLU A 556 "
           pdb=" CA  GLU A 556 "
      ideal   model   delta  harmonic     sigma   weight residual
       0.00  -25.58   25.58     0      5.00e+00 4.00e-02 2.62e+01
  dihedral pdb=" CA  PRO C 521 "
           pdb=" C   PRO C 521 "
           pdb=" N   LEU C 522 "
           pdb=" CA  LEU C 522 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  158.49   21.51     0      5.00e+00 4.00e-02 1.85e+01
  ... (remaining 2285 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.082: 219
       0.082 -    0.165: 138
       0.165 -    0.247: 24
       0.247 -    0.329: 7
       0.329 -    0.411: 2
  Chirality restraints: 390
  Sorted by residual:
  chirality pdb=" CA  GLU C 556 "
            pdb=" N   GLU C 556 "
            pdb=" C   GLU C 556 "
            pdb=" CB  GLU C 556 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.10    0.41 2.00e-01 2.50e+01 4.23e+00
  chirality pdb=" CA  GLU A 556 "
            pdb=" N   GLU A 556 "
            pdb=" C   GLU A 556 "
            pdb=" CB  GLU A 556 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.10    0.41 2.00e-01 2.50e+01 4.17e+00
  chirality pdb=" CB  THR A 515 "
            pdb=" CA  THR A 515 "
            pdb=" OG1 THR A 515 "
            pdb=" CG2 THR A 515 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.24    0.31 2.00e-01 2.50e+01 2.42e+00
  ... (remaining 387 not shown)

  Planarity restraints: 726
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 550 "    0.210 9.50e-02 1.11e+02   1.38e-01 3.20e+02
        pdb=" NE  ARG A 550 "    0.024 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 550 "    0.083 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 550 "    0.188 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 550 "    0.091 2.00e-02 2.50e+03
        pdb="HH11 ARG A 550 "   -0.235 2.00e-02 2.50e+03
        pdb="HH12 ARG A 550 "    0.024 2.00e-02 2.50e+03
        pdb="HH21 ARG A 550 "   -0.123 2.00e-02 2.50e+03
        pdb="HH22 ARG A 550 "   -0.060 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG C 550 "   -0.202 9.50e-02 1.11e+02   1.36e-01 3.18e+02
        pdb=" NE  ARG C 550 "   -0.032 2.00e-02 2.50e+03
        pdb=" CZ  ARG C 550 "   -0.082 2.00e-02 2.50e+03
        pdb=" NH1 ARG C 550 "   -0.186 2.00e-02 2.50e+03
        pdb=" NH2 ARG C 550 "   -0.087 2.00e-02 2.50e+03
        pdb="HH11 ARG C 550 "    0.236 2.00e-02 2.50e+03
        pdb="HH12 ARG C 550 "   -0.021 2.00e-02 2.50e+03
        pdb="HH21 ARG C 550 "    0.132 2.00e-02 2.50e+03
        pdb="HH22 ARG C 550 "    0.048 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG C 480 "    0.112 9.50e-02 1.11e+02   9.94e-02 1.92e+02
        pdb=" NE  ARG C 480 "   -0.017 2.00e-02 2.50e+03
        pdb=" CZ  ARG C 480 "    0.011 2.00e-02 2.50e+03
        pdb=" NH1 ARG C 480 "   -0.032 2.00e-02 2.50e+03
        pdb=" NH2 ARG C 480 "    0.114 2.00e-02 2.50e+03
        pdb="HH11 ARG C 480 "   -0.076 2.00e-02 2.50e+03
        pdb="HH12 ARG C 480 "    0.144 2.00e-02 2.50e+03
        pdb="HH21 ARG C 480 "    0.037 2.00e-02 2.50e+03
        pdb="HH22 ARG C 480 "   -0.184 2.00e-02 2.50e+03
  ... (remaining 723 not shown)

  Histogram of nonbonded interaction distances:
        1.64 -     2.27: 652
        2.27 -     2.90: 11688
        2.90 -     3.53: 15281
        3.53 -     4.17: 21401
        4.17 -     4.80: 33092
  Nonbonded interactions: 82114
  Sorted by model distance:
  nonbonded pdb=" OE2 GLU C 537 "
            pdb=" HZ1 LYS C 540 "
     model   vdw
     1.637 1.800
  nonbonded pdb=" OE2 GLU C 462 "
            pdb=" HZ1 LYS C 512 "
     model   vdw
     1.642 1.800
  nonbonded pdb=" OE1 GLU C 575 "
            pdb=" HZ3 LYS C 578 "
     model   vdw
     1.654 1.800
  nonbonded pdb=" OE1 GLU A 575 "
            pdb=" HZ3 LYS A 578 "
     model   vdw
     1.657 1.800
  nonbonded pdb=" OE2 GLU A 462 "
            pdb=" HZ1 LYS A 512 "
     model   vdw
     1.666 1.800
  ... (remaining 82109 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: 6
  Type Number    sf(0)   Gaussians
   Se     12     33.92       2
   S       4     15.96       2
   O     482      7.97       2
   N     382      6.97       2
   C    1558      5.97       2
   H    2418      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: 0.2857 Rf: 0.2938 Rf-Rw: 0.0081 bond: 0.009 angle: 1.55 clash: 0.2 rota: 2.52 rama: f: 99.33 o: 0.00 Z: -1.06 cb: 0.00 shift start/prev: 0.048 0.048 
Optimal weight search:
Data weight (initial): 62.03476130602299
r_work: 0.28569 shift mean:   0.000 shift max:   0.000 1
r_work: 0.28076 shift mean:   0.007 shift max:   0.181 2
r_work: 0.28424 shift mean:   0.005 shift max:   0.130 3
r_work: 0.28441 shift mean:   0.000 shift max:   0.007 4
r_work: 0.28449 shift mean:   0.000 shift max:   0.005 5
r_work: 0.28452 shift mean:   0.000 shift max:   0.005 6
r_work: 0.28452 shift mean:   0.000 shift max:   0.004 7
r_work: 0.28446 shift mean:   0.000 shift max:   0.004 8
r_work: 0.28439 shift mean:   0.000 shift max:   0.004 9
r_work: 0.28430 shift mean:   0.000 shift max:   0.004 10
r_work: 0.28418 shift mean:   0.000 shift max:   0.004 11
r_work: 0.28404 shift mean:   0.000 shift max:   0.004 12
r_work: 0.28387 shift mean:   0.000 shift max:   0.005 13
r_work: 0.28361 shift mean:   0.000 shift max:   0.006 14
r_work: 0.28326 shift mean:   0.001 shift max:   0.009 15
r_work: 0.28271 shift mean:   0.001 shift max:   0.015 16
r_work: 0.28189 shift mean:   0.001 shift max:   0.022 17
r_work: 0.28056 shift mean:   0.002 shift max:   0.038 18
r_work: 0.27939 shift mean:   0.002 shift max:   0.034 19
r_work: 0.27834 shift mean:   0.002 shift max:   0.032 20
r_work: 0.27689 shift mean:   0.003 shift max:   0.043 21
r_work: 0.27585 shift mean:   0.002 shift max:   0.033 22
r_work: 0.27460 shift mean:   0.003 shift max:   0.043 23
r_work: 0.27352 shift mean:   0.002 shift max:   0.036 24
r_work: 0.27258 shift mean:   0.002 shift max:   0.035 25
r_work: 0.27159 shift mean:   0.003 shift max:   0.037 26
r_work: 0.27091 shift mean:   0.002 shift max:   0.026 27
r_work: 0.27013 shift mean:   0.003 shift max:   0.028 28
r_work: 0.26957 shift mean:   0.002 shift max:   0.021 29
r_work: 0.26897 shift mean:   0.002 shift max:   0.021 30
r_work: 0.26840 shift mean:   0.002 shift max:   0.018 31
r_work: 0.26789 shift mean:   0.002 shift max:   0.017 32
r_work: 0.26734 shift mean:   0.003 shift max:   0.020 33
r_work: 0.26682 shift mean:   0.002 shift max:   0.017 34
r_work: 0.26636 shift mean:   0.003 shift max:   0.019 35
r_work: 0.26593 shift mean:   0.003 shift max:   0.017 36
r_work: 0.26548 shift mean:   0.003 shift max:   0.018 37
r_work: 0.26506 shift mean:   0.003 shift max:   0.017 38
r_work: 0.26469 shift mean:   0.003 shift max:   0.016 39
r_work: 0.26430 shift mean:   0.003 shift max:   0.018 40
r_work: 0.26396 shift mean:   0.002 shift max:   0.016 41
r_work: 0.26362 shift mean:   0.003 shift max:   0.017 42
r_work: 0.26328 shift mean:   0.002 shift max:   0.015 43
r_work: 0.26300 shift mean:   0.002 shift max:   0.015 44
r_work: 0.26269 shift mean:   0.002 shift max:   0.015 45
r_work: 0.26246 shift mean:   0.002 shift max:   0.013 46
r_work: 0.26218 shift mean:   0.002 shift max:   0.016 47
r_work: 0.26197 shift mean:   0.002 shift max:   0.013 48
r_work: 0.26175 shift mean:   0.002 shift max:   0.017 49
r_work: 0.26154 shift mean:   0.002 shift max:   0.013 50
r_work: 0.26134 shift mean:   0.002 shift max:   0.017 51
r_work: 0.26118 shift mean:   0.002 shift max:   0.016 52
r_work: 0.26099 shift mean:   0.002 shift max:   0.018 53
r_work: 0.26081 shift mean:   0.002 shift max:   0.019 54
r_work: 0.26066 shift mean:   0.002 shift max:   0.020 55
r_work: 0.26051 shift mean:   0.002 shift max:   0.022 56
r_work: 0.26037 shift mean:   0.002 shift max:   0.021 57
r_work: 0.26027 shift mean:   0.002 shift max:   0.024 58
r_work: 0.26015 shift mean:   0.002 shift max:   0.023 59
r_work: 0.26003 shift mean:   0.002 shift max:   0.022 60
r_work: 0.25989 shift mean:   0.002 shift max:   0.025 61
r_work: 0.25978 shift mean:   0.001 shift max:   0.021 62
r_work: 0.25968 shift mean:   0.002 shift max:   0.026 63
r_work: 0.25957 shift mean:   0.001 shift max:   0.023 64
r_work: 0.25947 shift mean:   0.001 shift max:   0.025 65
r_work: 0.25933 shift mean:   0.002 shift max:   0.027 66
r_work: 0.25921 shift mean:   0.001 shift max:   0.025 67
r_work: 0.25909 shift mean:   0.001 shift max:   0.027 68
r_work: 0.25901 shift mean:   0.001 shift max:   0.024 69
r_work: 0.25892 shift mean:   0.001 shift max:   0.023 70
r_work: 0.25883 shift mean:   0.001 shift max:   0.025 71
r_work: 0.25878 shift mean:   0.001 shift max:   0.020 72
r_work: 0.25871 shift mean:   0.001 shift max:   0.024 73
r_work: 0.25862 shift mean:   0.001 shift max:   0.024 74
r_work: 0.25856 shift mean:   0.001 shift max:   0.026 75
r_work: 0.25849 shift mean:   0.001 shift max:   0.024 76
r_work: 0.25844 shift mean:   0.001 shift max:   0.022 77
r_work: 0.25838 shift mean:   0.001 shift max:   0.023 78
r_work: 0.25833 shift mean:   0.001 shift max:   0.018 79
r_work: 0.25828 shift mean:   0.001 shift max:   0.021 80
r_work: 0.25824 shift mean:   0.001 shift max:   0.017 81
r_work: 0.25822 shift mean:   0.001 shift max:   0.017 82
r_work: 0.25817 shift mean:   0.001 shift max:   0.018 83
r_work: 0.25814 shift mean:   0.001 shift max:   0.014 84
r_work: 0.25810 shift mean:   0.001 shift max:   0.015 85
r_work: 0.25805 shift mean:   0.001 shift max:   0.014 86
r_work: 0.25802 shift mean:   0.001 shift max:   0.012 87
r_work: 0.25797 shift mean:   0.001 shift max:   0.013 88
r_work: 0.25795 shift mean:   0.001 shift max:   0.010 89
r_work: 0.25789 shift mean:   0.001 shift max:   0.010 90
r_work: 0.25783 shift mean:   0.001 shift max:   0.008 91
r_work: 0.25781 shift mean:   0.001 shift max:   0.010 92
r_work: 0.25778 shift mean:   0.001 shift max:   0.007 93
r_work: 0.25774 shift mean:   0.001 shift max:   0.009 94
r_work: 0.25771 shift mean:   0.001 shift max:   0.009 95
r_work: 0.25767 shift mean:   0.001 shift max:   0.009 96
r_work: 0.25764 shift mean:   0.001 shift max:   0.010 97
r_work: 0.25761 shift mean:   0.001 shift max:   0.009 98
r_work: 0.25757 shift mean:   0.001 shift max:   0.010 99
r_work: 0.25754 shift mean:   0.001 shift max:   0.009 100
r_work: 0.25750 shift mean:   0.001 shift max:   0.010 101
r_work: 0.25746 shift mean:   0.001 shift max:   0.011 102
0: Rw: 0.2575 Rf: 0.2874 Rf-Rw: 0.0299 bond: 0.010 angle: 1.58 clash: 0.2 rota: 1.80 rama: f: 100.00 o: 0.00 Z: -1.18 cb: 0.00 shift start/prev: 0.161 0.116 rws(prev):  1.000 rws:  1.000 n_fev: 102
0: Rw: 0.2575 Rf: 0.2874 Rf-Rw: 0.0299 bond: 0.010 angle: 1.58 clash: 0.2 rota: 1.80 rama: f: 100.00 o: 0.00 Z: -1.18 cb: 0.00 shift start/prev: 0.161 0.116 rws(prev):  1.000 rws:  0.667 n_fev: 102 (NEXT)
r_work: 0.28569 shift mean:   0.000 shift max:   0.000 1
r_work: 0.28072 shift mean:   0.006 shift max:   0.123 2
r_work: 0.28259 shift mean:   0.002 shift max:   0.047 3
r_work: 0.28295 shift mean:   0.000 shift max:   0.011 4
r_work: 0.28319 shift mean:   0.000 shift max:   0.008 5
r_work: 0.28332 shift mean:   0.000 shift max:   0.007 6
r_work: 0.28338 shift mean:   0.000 shift max:   0.006 7
r_work: 0.28335 shift mean:   0.000 shift max:   0.005 8
r_work: 0.28329 shift mean:   0.000 shift max:   0.005 9
r_work: 0.28318 shift mean:   0.000 shift max:   0.005 10
r_work: 0.28306 shift mean:   0.000 shift max:   0.004 11
r_work: 0.28291 shift mean:   0.000 shift max:   0.004 12
r_work: 0.28274 shift mean:   0.000 shift max:   0.005 13
r_work: 0.28250 shift mean:   0.000 shift max:   0.005 14
r_work: 0.28217 shift mean:   0.001 shift max:   0.007 15
r_work: 0.28166 shift mean:   0.001 shift max:   0.010 16
r_work: 0.28083 shift mean:   0.001 shift max:   0.016 17
r_work: 0.27959 shift mean:   0.002 shift max:   0.025 18
r_work: 0.27756 shift mean:   0.004 shift max:   0.041 19
r_work: 0.27573 shift mean:   0.003 shift max:   0.038 20
r_work: 0.27414 shift mean:   0.003 shift max:   0.035 21
r_work: 0.27213 shift mean:   0.004 shift max:   0.044 22
r_work: 0.27072 shift mean:   0.003 shift max:   0.034 23
r_work: 0.26904 shift mean:   0.004 shift max:   0.042 24
r_work: 0.26779 shift mean:   0.003 shift max:   0.033 25
r_work: 0.26661 shift mean:   0.003 shift max:   0.032 26
r_work: 0.26542 shift mean:   0.004 shift max:   0.034 27
r_work: 0.26457 shift mean:   0.003 shift max:   0.024 28
r_work: 0.26353 shift mean:   0.004 shift max:   0.027 29
r_work: 0.26283 shift mean:   0.003 shift max:   0.018 30
r_work: 0.26210 shift mean:   0.003 shift max:   0.020 31
r_work: 0.26137 shift mean:   0.003 shift max:   0.020 32
r_work: 0.26074 shift mean:   0.003 shift max:   0.018 33
r_work: 0.26011 shift mean:   0.004 shift max:   0.020 34
r_work: 0.25962 shift mean:   0.003 shift max:   0.016 35
r_work: 0.25908 shift mean:   0.004 shift max:   0.018 36
r_work: 0.25867 shift mean:   0.003 shift max:   0.015 37
r_work: 0.25823 shift mean:   0.003 shift max:   0.016 38
r_work: 0.25775 shift mean:   0.004 shift max:   0.017 39
r_work: 0.25742 shift mean:   0.003 shift max:   0.015 40
r_work: 0.25702 shift mean:   0.003 shift max:   0.017 41
r_work: 0.25666 shift mean:   0.003 shift max:   0.014 42
r_work: 0.25633 shift mean:   0.003 shift max:   0.016 43
r_work: 0.25604 shift mean:   0.003 shift max:   0.014 44
r_work: 0.25576 shift mean:   0.003 shift max:   0.013 45
r_work: 0.25552 shift mean:   0.003 shift max:   0.015 46
r_work: 0.25530 shift mean:   0.002 shift max:   0.014 47
r_work: 0.25505 shift mean:   0.003 shift max:   0.018 48
r_work: 0.25487 shift mean:   0.002 shift max:   0.014 49
r_work: 0.25469 shift mean:   0.003 shift max:   0.018 50
r_work: 0.25454 shift mean:   0.002 shift max:   0.015 51
r_work: 0.25435 shift mean:   0.002 shift max:   0.018 52
r_work: 0.25421 shift mean:   0.002 shift max:   0.018 53
r_work: 0.25409 shift mean:   0.002 shift max:   0.020 54
r_work: 0.25394 shift mean:   0.002 shift max:   0.021 55
r_work: 0.25384 shift mean:   0.002 shift max:   0.022 56
r_work: 0.25372 shift mean:   0.002 shift max:   0.023 57
r_work: 0.25360 shift mean:   0.002 shift max:   0.023 58
r_work: 0.25350 shift mean:   0.002 shift max:   0.023 59
r_work: 0.25337 shift mean:   0.002 shift max:   0.024 60
r_work: 0.25326 shift mean:   0.002 shift max:   0.022 61
r_work: 0.25315 shift mean:   0.002 shift max:   0.026 62
r_work: 0.25306 shift mean:   0.002 shift max:   0.022 63
r_work: 0.25294 shift mean:   0.002 shift max:   0.025 64
r_work: 0.25283 shift mean:   0.002 shift max:   0.025 65
r_work: 0.25272 shift mean:   0.002 shift max:   0.025 66
r_work: 0.25259 shift mean:   0.002 shift max:   0.026 67
r_work: 0.25246 shift mean:   0.002 shift max:   0.024 68
r_work: 0.25234 shift mean:   0.002 shift max:   0.025 69
r_work: 0.25221 shift mean:   0.002 shift max:   0.023 70
r_work: 0.25210 shift mean:   0.001 shift max:   0.022 71
r_work: 0.25197 shift mean:   0.002 shift max:   0.025 72
r_work: 0.25186 shift mean:   0.001 shift max:   0.021 73
r_work: 0.25174 shift mean:   0.002 shift max:   0.025 74
r_work: 0.25165 shift mean:   0.002 shift max:   0.023 75
r_work: 0.25153 shift mean:   0.002 shift max:   0.025 76
r_work: 0.25144 shift mean:   0.002 shift max:   0.023 77
r_work: 0.25135 shift mean:   0.001 shift max:   0.021 78
r_work: 0.25126 shift mean:   0.002 shift max:   0.023 79
r_work: 0.25117 shift mean:   0.001 shift max:   0.016 80
r_work: 0.25107 shift mean:   0.001 shift max:   0.018 81
r_work: 0.25099 shift mean:   0.001 shift max:   0.016 82
r_work: 0.25092 shift mean:   0.001 shift max:   0.015 83
r_work: 0.25082 shift mean:   0.002 shift max:   0.017 84
r_work: 0.25077 shift mean:   0.001 shift max:   0.013 85
r_work: 0.25071 shift mean:   0.001 shift max:   0.015 86
r_work: 0.25062 shift mean:   0.001 shift max:   0.012 87
r_work: 0.25052 shift mean:   0.001 shift max:   0.012 88
r_work: 0.25044 shift mean:   0.001 shift max:   0.011 89
r_work: 0.25034 shift mean:   0.001 shift max:   0.013 90
r_work: 0.25028 shift mean:   0.001 shift max:   0.010 91
r_work: 0.25020 shift mean:   0.001 shift max:   0.012 92
r_work: 0.25012 shift mean:   0.001 shift max:   0.011 93
r_work: 0.25008 shift mean:   0.001 shift max:   0.011 94
r_work: 0.25001 shift mean:   0.001 shift max:   0.012 95
r_work: 0.24997 shift mean:   0.001 shift max:   0.010 96
r_work: 0.24991 shift mean:   0.001 shift max:   0.011 97
r_work: 0.24986 shift mean:   0.001 shift max:   0.010 98
r_work: 0.24981 shift mean:   0.001 shift max:   0.009 99
r_work: 0.24978 shift mean:   0.001 shift max:   0.009 100
r_work: 0.24973 shift mean:   0.001 shift max:   0.007 101
r_work: 0.24970 shift mean:   0.001 shift max:   0.009 102
1: Rw: 0.2497 Rf: 0.2849 Rf-Rw: 0.0352 bond: 0.010 angle: 1.60 clash: 0.0 rota: 2.16 rama: f: 100.00 o: 0.00 Z: -1.26 cb: 0.00 shift start/prev: 0.189 0.035 rws(prev):  0.667 rws:  0.667 n_fev: 102
1: Rw: 0.2497 Rf: 0.2849 Rf-Rw: 0.0352 bond: 0.010 angle: 1.60 clash: 0.0 rota: 2.16 rama: f: 100.00 o: 0.00 Z: -1.26 cb: 0.00 shift start/prev: 0.189 0.035 rws(prev):  0.667 rws:  0.444 n_fev: 102 (NEXT)
r_work: 0.28569 shift mean:   0.000 shift max:   0.000 1
r_work: 0.28071 shift mean:   0.005 shift max:   0.084 2
r_work: 0.28071 shift mean:   0.000 shift max:   0.000 3
r_work: 0.28124 shift mean:   0.001 shift max:   0.013 4
r_work: 0.28156 shift mean:   0.000 shift max:   0.008 5
r_work: 0.28173 shift mean:   0.000 shift max:   0.008 6
r_work: 0.28177 shift mean:   0.000 shift max:   0.007 7
r_work: 0.28169 shift mean:   0.000 shift max:   0.006 8
r_work: 0.28156 shift mean:   0.000 shift max:   0.006 9
r_work: 0.28136 shift mean:   0.000 shift max:   0.006 10
r_work: 0.28114 shift mean:   0.001 shift max:   0.006 11
r_work: 0.28085 shift mean:   0.001 shift max:   0.006 12
r_work: 0.28052 shift mean:   0.001 shift max:   0.007 13
r_work: 0.28004 shift mean:   0.001 shift max:   0.010 14
r_work: 0.27929 shift mean:   0.001 shift max:   0.013 15
r_work: 0.27813 shift mean:   0.002 shift max:   0.020 16
r_work: 0.27636 shift mean:   0.003 shift max:   0.029 17
r_work: 0.27340 shift mean:   0.006 shift max:   0.048 18
r_work: 0.27136 shift mean:   0.004 shift max:   0.033 19
r_work: 0.26938 shift mean:   0.004 shift max:   0.033 20
r_work: 0.26686 shift mean:   0.005 shift max:   0.044 21
r_work: 0.26518 shift mean:   0.004 shift max:   0.031 22
r_work: 0.26348 shift mean:   0.004 shift max:   0.033 23
r_work: 0.26197 shift mean:   0.004 shift max:   0.030 24
r_work: 0.26056 shift mean:   0.004 shift max:   0.029 25
r_work: 0.25896 shift mean:   0.006 shift max:   0.039 26
r_work: 0.25808 shift mean:   0.003 shift max:   0.020 27
r_work: 0.25714 shift mean:   0.004 shift max:   0.025 28
r_work: 0.25609 shift mean:   0.005 shift max:   0.031 29
r_work: 0.25522 shift mean:   0.004 shift max:   0.025 30
r_work: 0.25439 shift mean:   0.005 shift max:   0.027 31
r_work: 0.25380 shift mean:   0.004 shift max:   0.019 32
r_work: 0.25318 shift mean:   0.005 shift max:   0.021 33
r_work: 0.25271 shift mean:   0.004 shift max:   0.018 34
r_work: 0.25222 shift mean:   0.004 shift max:   0.017 35
r_work: 0.25171 shift mean:   0.005 shift max:   0.021 36
r_work: 0.25134 shift mean:   0.004 shift max:   0.017 37
r_work: 0.25085 shift mean:   0.005 shift max:   0.021 38
r_work: 0.25045 shift mean:   0.004 shift max:   0.017 39
r_work: 0.25005 shift mean:   0.004 shift max:   0.018 40
r_work: 0.24969 shift mean:   0.004 shift max:   0.017 41
r_work: 0.24938 shift mean:   0.004 shift max:   0.017 42
r_work: 0.24901 shift mean:   0.003 shift max:   0.016 43
r_work: 0.24874 shift mean:   0.003 shift max:   0.016 44
r_work: 0.24843 shift mean:   0.003 shift max:   0.016 45
r_work: 0.24817 shift mean:   0.003 shift max:   0.016 46
r_work: 0.24792 shift mean:   0.003 shift max:   0.017 47
r_work: 0.24766 shift mean:   0.003 shift max:   0.018 48
r_work: 0.24742 shift mean:   0.003 shift max:   0.018 49
r_work: 0.24720 shift mean:   0.003 shift max:   0.020 50
r_work: 0.24700 shift mean:   0.003 shift max:   0.019 51
r_work: 0.24685 shift mean:   0.003 shift max:   0.022 52
r_work: 0.24670 shift mean:   0.003 shift max:   0.020 53
r_work: 0.24655 shift mean:   0.003 shift max:   0.023 54
r_work: 0.24641 shift mean:   0.003 shift max:   0.022 55
r_work: 0.24629 shift mean:   0.002 shift max:   0.023 56
r_work: 0.24617 shift mean:   0.003 shift max:   0.024 57
r_work: 0.24602 shift mean:   0.002 shift max:   0.024 58
r_work: 0.24591 shift mean:   0.002 shift max:   0.026 59
r_work: 0.24577 shift mean:   0.002 shift max:   0.026 60
r_work: 0.24566 shift mean:   0.002 shift max:   0.023 61
r_work: 0.24553 shift mean:   0.002 shift max:   0.026 62
r_work: 0.24543 shift mean:   0.002 shift max:   0.021 63
r_work: 0.24532 shift mean:   0.002 shift max:   0.025 64
r_work: 0.24519 shift mean:   0.002 shift max:   0.025 65
r_work: 0.24501 shift mean:   0.002 shift max:   0.026 66
r_work: 0.24486 shift mean:   0.002 shift max:   0.025 67
r_work: 0.24472 shift mean:   0.002 shift max:   0.024 68
r_work: 0.24461 shift mean:   0.002 shift max:   0.025 69
r_work: 0.24449 shift mean:   0.002 shift max:   0.022 70
r_work: 0.24436 shift mean:   0.002 shift max:   0.024 71
r_work: 0.24422 shift mean:   0.002 shift max:   0.022 72
r_work: 0.24410 shift mean:   0.002 shift max:   0.023 73
r_work: 0.24397 shift mean:   0.002 shift max:   0.022 74
r_work: 0.24383 shift mean:   0.002 shift max:   0.022 75
r_work: 0.24374 shift mean:   0.002 shift max:   0.022 76
r_work: 0.24362 shift mean:   0.002 shift max:   0.022 77
r_work: 0.24350 shift mean:   0.002 shift max:   0.020 78
r_work: 0.24337 shift mean:   0.002 shift max:   0.021 79
r_work: 0.24327 shift mean:   0.002 shift max:   0.016 80
r_work: 0.24316 shift mean:   0.002 shift max:   0.019 81
r_work: 0.24308 shift mean:   0.001 shift max:   0.014 82
r_work: 0.24299 shift mean:   0.002 shift max:   0.019 83
r_work: 0.24290 shift mean:   0.001 shift max:   0.015 84
r_work: 0.24276 shift mean:   0.002 shift max:   0.019 85
r_work: 0.24266 shift mean:   0.002 shift max:   0.021 86
r_work: 0.24256 shift mean:   0.002 shift max:   0.022 87
r_work: 0.24244 shift mean:   0.002 shift max:   0.024 88
r_work: 0.24236 shift mean:   0.002 shift max:   0.019 89
r_work: 0.24226 shift mean:   0.002 shift max:   0.023 90
r_work: 0.24219 shift mean:   0.001 shift max:   0.017 91
r_work: 0.24211 shift mean:   0.001 shift max:   0.018 92
r_work: 0.24204 shift mean:   0.002 shift max:   0.019 93
r_work: 0.24198 shift mean:   0.001 shift max:   0.016 94
r_work: 0.24188 shift mean:   0.002 shift max:   0.018 95
r_work: 0.24183 shift mean:   0.001 shift max:   0.015 96
r_work: 0.24176 shift mean:   0.002 shift max:   0.016 97
r_work: 0.24169 shift mean:   0.001 shift max:   0.014 98
r_work: 0.24162 shift mean:   0.002 shift max:   0.015 99
r_work: 0.24157 shift mean:   0.001 shift max:   0.013 100
r_work: 0.24150 shift mean:   0.001 shift max:   0.013 101
r_work: 0.24147 shift mean:   0.002 shift max:   0.013 102
2: Rw: 0.2415 Rf: 0.2821 Rf-Rw: 0.0406 bond: 0.010 angle: 1.63 clash: 0.2 rota: 2.52 rama: f: 99.67 o: 0.00 Z: -1.45 cb: 0.35 shift start/prev: 0.225 0.044 rws(prev):  0.444 rws:  0.444 n_fev: 102
2: Rw: 0.2415 Rf: 0.2821 Rf-Rw: 0.0406 bond: 0.010 angle: 1.63 clash: 0.2 rota: 2.52 rama: f: 99.67 o: 0.00 Z: -1.45 cb: 0.35 shift start/prev: 0.225 0.044 rws(prev):  0.444 rws:  0.296 n_fev: 102 (NEXT)
r_work: 0.28569 shift mean:   0.000 shift max:   0.000 1
r_work: 0.28072 shift mean:   0.005 shift max:   0.070 2
r_work: 0.28072 shift mean:   0.000 shift max:   0.000 3
r_work: 0.28083 shift mean:   0.000 shift max:   0.008 4
r_work: 0.28074 shift mean:   0.000 shift max:   0.006 5
r_work: 0.28039 shift mean:   0.001 shift max:   0.008 6
r_work: 0.27983 shift mean:   0.001 shift max:   0.013 7
r_work: 0.27901 shift mean:   0.001 shift max:   0.016 8
r_work: 0.27812 shift mean:   0.002 shift max:   0.018 9
r_work: 0.27710 shift mean:   0.002 shift max:   0.020 10
r_work: 0.27584 shift mean:   0.002 shift max:   0.023 11
r_work: 0.27412 shift mean:   0.003 shift max:   0.030 12
r_work: 0.27166 shift mean:   0.004 shift max:   0.040 13
r_work: 0.26756 shift mean:   0.008 shift max:   0.066 14
r_work: 0.26552 shift mean:   0.004 shift max:   0.033 15
r_work: 0.26356 shift mean:   0.004 shift max:   0.036 16
r_work: 0.26109 shift mean:   0.006 shift max:   0.047 17
r_work: 0.25949 shift mean:   0.004 shift max:   0.033 18
r_work: 0.25768 shift mean:   0.005 shift max:   0.040 19
r_work: 0.25590 shift mean:   0.006 shift max:   0.042 20
r_work: 0.25446 shift mean:   0.005 shift max:   0.034 21
r_work: 0.25281 shift mean:   0.007 shift max:   0.051 22
r_work: 0.25187 shift mean:   0.004 shift max:   0.027 23
r_work: 0.25104 shift mean:   0.004 shift max:   0.029 24
r_work: 0.24986 shift mean:   0.006 shift max:   0.041 25
r_work: 0.24921 shift mean:   0.005 shift max:   0.028 26
r_work: 0.24848 shift mean:   0.005 shift max:   0.027 27
r_work: 0.24784 shift mean:   0.005 shift max:   0.025 28
r_work: 0.24728 shift mean:   0.005 shift max:   0.023 29
r_work: 0.24657 shift mean:   0.006 shift max:   0.028 30
r_work: 0.24615 shift mean:   0.004 shift max:   0.018 31
r_work: 0.24554 shift mean:   0.005 shift max:   0.025 32
r_work: 0.24512 shift mean:   0.004 shift max:   0.021 33
r_work: 0.24465 shift mean:   0.005 shift max:   0.023 34
r_work: 0.24413 shift mean:   0.005 shift max:   0.024 35
r_work: 0.24373 shift mean:   0.004 shift max:   0.020 36
r_work: 0.24325 shift mean:   0.005 shift max:   0.026 37
r_work: 0.24288 shift mean:   0.004 shift max:   0.019 38
r_work: 0.24251 shift mean:   0.004 shift max:   0.021 39
r_work: 0.24209 shift mean:   0.004 shift max:   0.022 40
r_work: 0.24183 shift mean:   0.003 shift max:   0.017 41
r_work: 0.24150 shift mean:   0.004 shift max:   0.023 42
r_work: 0.24127 shift mean:   0.003 shift max:   0.016 43
r_work: 0.24097 shift mean:   0.004 shift max:   0.020 44
r_work: 0.24073 shift mean:   0.004 shift max:   0.021 45
r_work: 0.24051 shift mean:   0.004 shift max:   0.021 46
r_work: 0.24025 shift mean:   0.004 shift max:   0.026 47
r_work: 0.24011 shift mean:   0.003 shift max:   0.020 48
r_work: 0.23989 shift mean:   0.004 shift max:   0.025 49
r_work: 0.23973 shift mean:   0.003 shift max:   0.021 50
r_work: 0.23961 shift mean:   0.003 shift max:   0.021 51
r_work: 0.23943 shift mean:   0.004 shift max:   0.028 52
r_work: 0.23931 shift mean:   0.003 shift max:   0.020 53
r_work: 0.23914 shift mean:   0.004 shift max:   0.029 54
r_work: 0.23900 shift mean:   0.003 shift max:   0.023 55
r_work: 0.23879 shift mean:   0.003 shift max:   0.029 56
r_work: 0.23864 shift mean:   0.003 shift max:   0.028 57
r_work: 0.23847 shift mean:   0.003 shift max:   0.027 58
r_work: 0.23826 shift mean:   0.004 shift max:   0.033 59
r_work: 0.23811 shift mean:   0.003 shift max:   0.025 60
r_work: 0.23790 shift mean:   0.003 shift max:   0.031 61
r_work: 0.23775 shift mean:   0.003 shift max:   0.025 62
r_work: 0.23755 shift mean:   0.003 shift max:   0.026 63
r_work: 0.23736 shift mean:   0.003 shift max:   0.026 64
r_work: 0.23723 shift mean:   0.002 shift max:   0.023 65
r_work: 0.23704 shift mean:   0.003 shift max:   0.028 66
r_work: 0.23686 shift mean:   0.002 shift max:   0.022 67
r_work: 0.23670 shift mean:   0.003 shift max:   0.025 68
r_work: 0.23654 shift mean:   0.002 shift max:   0.023 69
r_work: 0.23635 shift mean:   0.003 shift max:   0.023 70
r_work: 0.23621 shift mean:   0.003 shift max:   0.022 71
r_work: 0.23606 shift mean:   0.002 shift max:   0.020 72
r_work: 0.23591 shift mean:   0.002 shift max:   0.019 73
r_work: 0.23574 shift mean:   0.002 shift max:   0.017 74
r_work: 0.23559 shift mean:   0.002 shift max:   0.016 75
r_work: 0.23544 shift mean:   0.002 shift max:   0.014 76
r_work: 0.23529 shift mean:   0.002 shift max:   0.013 77
r_work: 0.23517 shift mean:   0.002 shift max:   0.013 78
r_work: 0.23504 shift mean:   0.002 shift max:   0.013 79
r_work: 0.23491 shift mean:   0.002 shift max:   0.013 80
r_work: 0.23477 shift mean:   0.002 shift max:   0.013 81
r_work: 0.23467 shift mean:   0.002 shift max:   0.013 82
r_work: 0.23456 shift mean:   0.002 shift max:   0.012 83
r_work: 0.23446 shift mean:   0.002 shift max:   0.012 84
r_work: 0.23437 shift mean:   0.002 shift max:   0.012 85
r_work: 0.23428 shift mean:   0.002 shift max:   0.012 86
r_work: 0.23422 shift mean:   0.002 shift max:   0.011 87
r_work: 0.23413 shift mean:   0.002 shift max:   0.010 88
r_work: 0.23406 shift mean:   0.002 shift max:   0.010 89
r_work: 0.23402 shift mean:   0.002 shift max:   0.010 90
r_work: 0.23398 shift mean:   0.001 shift max:   0.009 91
r_work: 0.23394 shift mean:   0.002 shift max:   0.009 92
r_work: 0.23388 shift mean:   0.001 shift max:   0.009 93
r_work: 0.23385 shift mean:   0.001 shift max:   0.009 94
r_work: 0.23384 shift mean:   0.001 shift max:   0.008 95
r_work: 0.23386 shift mean:   0.001 shift max:   0.009 96
r_work: 0.23385 shift mean:   0.001 shift max:   0.008 97
r_work: 0.23380 shift mean:   0.001 shift max:   0.009 98
r_work: 0.23381 shift mean:   0.001 shift max:   0.008 99
r_work: 0.23377 shift mean:   0.001 shift max:   0.008 100
r_work: 0.23375 shift mean:   0.001 shift max:   0.008 101
r_work: 0.23373 shift mean:   0.001 shift max:   0.007 102
3: Rw: 0.2337 Rf: 0.2818 Rf-Rw: 0.0480 bond: 0.010 angle: 1.69 clash: 0.4 rota: 2.52 rama: f: 99.00 o: 0.00 Z: -1.49 cb: 0.35 shift start/prev: 0.262 0.046 rws(prev):  0.296 rws:  0.296 n_fev: 102
3: Rw: 0.2337 Rf: 0.2818 Rf-Rw: 0.0480 bond: 0.010 angle: 1.69 clash: 0.4 rota: 2.52 rama: f: 99.00 o: 0.00 Z: -1.49 cb: 0.35 shift start/prev: 0.262 0.046 rws(prev):  0.296 rws:  0.198 n_fev: 102 (NEXT)
r_work: 0.28569 shift mean:   0.000 shift max:   0.000 1
r_work: 0.28070 shift mean:   0.005 shift max:   0.070 2
r_work: 0.28022 shift mean:   0.001 shift max:   0.009 3
r_work: 0.28022 shift mean:   0.000 shift max:   0.000 4
r_work: 0.27870 shift mean:   0.002 shift max:   0.029 5
r_work: 0.27667 shift mean:   0.003 shift max:   0.038 6
r_work: 0.27428 shift mean:   0.004 shift max:   0.044 7
r_work: 0.27139 shift mean:   0.005 shift max:   0.051 8
r_work: 0.26849 shift mean:   0.005 shift max:   0.050 9
r_work: 0.26588 shift mean:   0.005 shift max:   0.043 10
r_work: 0.26239 shift mean:   0.007 shift max:   0.058 11
r_work: 0.26009 shift mean:   0.005 shift max:   0.042 12
r_work: 0.25766 shift mean:   0.006 shift max:   0.049 13
r_work: 0.25516 shift mean:   0.007 shift max:   0.054 14
r_work: 0.25313 shift mean:   0.006 shift max:   0.047 15
r_work: 0.25091 shift mean:   0.007 shift max:   0.054 16
r_work: 0.24925 shift mean:   0.006 shift max:   0.044 17
r_work: 0.24759 shift mean:   0.007 shift max:   0.047 18
r_work: 0.24634 shift mean:   0.006 shift max:   0.045 19
r_work: 0.24518 shift mean:   0.006 shift max:   0.044 20
r_work: 0.24420 shift mean:   0.006 shift max:   0.041 21
r_work: 0.24326 shift mean:   0.006 shift max:   0.039 22
r_work: 0.24238 shift mean:   0.006 shift max:   0.038 23
r_work: 0.24156 shift mean:   0.006 shift max:   0.033 24
r_work: 0.24084 shift mean:   0.006 shift max:   0.031 25
r_work: 0.24004 shift mean:   0.007 shift max:   0.033 26
r_work: 0.23941 shift mean:   0.006 shift max:   0.027 27
r_work: 0.23877 shift mean:   0.006 shift max:   0.029 28
r_work: 0.23810 shift mean:   0.006 shift max:   0.030 29
r_work: 0.23755 shift mean:   0.006 shift max:   0.028 30
r_work: 0.23695 shift mean:   0.007 shift max:   0.034 31
r_work: 0.23651 shift mean:   0.005 shift max:   0.025 32
r_work: 0.23606 shift mean:   0.006 shift max:   0.030 33
r_work: 0.23563 shift mean:   0.005 shift max:   0.025 34
r_work: 0.23522 shift mean:   0.005 shift max:   0.025 35
r_work: 0.23486 shift mean:   0.005 shift max:   0.026 36
r_work: 0.23459 shift mean:   0.005 shift max:   0.023 37
r_work: 0.23423 shift mean:   0.005 shift max:   0.026 38
r_work: 0.23395 shift mean:   0.004 shift max:   0.022 39
r_work: 0.23367 shift mean:   0.005 shift max:   0.026 40
r_work: 0.23346 shift mean:   0.004 shift max:   0.023 41
r_work: 0.23321 shift mean:   0.005 shift max:   0.028 42
r_work: 0.23300 shift mean:   0.004 shift max:   0.025 43
r_work: 0.23284 shift mean:   0.005 shift max:   0.030 44
r_work: 0.23268 shift mean:   0.004 shift max:   0.026 45
r_work: 0.23252 shift mean:   0.004 shift max:   0.030 46
r_work: 0.23235 shift mean:   0.004 shift max:   0.030 47
r_work: 0.23223 shift mean:   0.004 shift max:   0.029 48
r_work: 0.23208 shift mean:   0.004 shift max:   0.031 49
r_work: 0.23192 shift mean:   0.004 shift max:   0.027 50
r_work: 0.23177 shift mean:   0.004 shift max:   0.030 51
r_work: 0.23160 shift mean:   0.004 shift max:   0.028 52
r_work: 0.23145 shift mean:   0.003 shift max:   0.024 53
r_work: 0.23121 shift mean:   0.004 shift max:   0.030 54
r_work: 0.23106 shift mean:   0.003 shift max:   0.021 55
r_work: 0.23087 shift mean:   0.003 shift max:   0.024 56
r_work: 0.23066 shift mean:   0.003 shift max:   0.026 57
r_work: 0.23045 shift mean:   0.003 shift max:   0.025 58
r_work: 0.23023 shift mean:   0.003 shift max:   0.025 59
r_work: 0.23005 shift mean:   0.003 shift max:   0.021 60
r_work: 0.22982 shift mean:   0.003 shift max:   0.024 61
r_work: 0.22962 shift mean:   0.003 shift max:   0.020 62
r_work: 0.22945 shift mean:   0.003 shift max:   0.021 63
r_work: 0.22925 shift mean:   0.003 shift max:   0.022 64
r_work: 0.22911 shift mean:   0.002 shift max:   0.018 65
r_work: 0.22892 shift mean:   0.003 shift max:   0.023 66
r_work: 0.22875 shift mean:   0.002 shift max:   0.017 67
r_work: 0.22862 shift mean:   0.003 shift max:   0.019 68
r_work: 0.22847 shift mean:   0.003 shift max:   0.018 69
r_work: 0.22834 shift mean:   0.003 shift max:   0.018 70
r_work: 0.22822 shift mean:   0.003 shift max:   0.018 71
r_work: 0.22811 shift mean:   0.002 shift max:   0.015 72
r_work: 0.22801 shift mean:   0.003 shift max:   0.016 73
r_work: 0.22793 shift mean:   0.002 shift max:   0.011 74
r_work: 0.22788 shift mean:   0.002 shift max:   0.013 75
r_work: 0.22781 shift mean:   0.002 shift max:   0.012 76
r_work: 0.22772 shift mean:   0.002 shift max:   0.011 77
r_work: 0.22761 shift mean:   0.003 shift max:   0.013 78
r_work: 0.22757 shift mean:   0.002 shift max:   0.010 79
r_work: 0.22750 shift mean:   0.002 shift max:   0.013 80
r_work: 0.22744 shift mean:   0.002 shift max:   0.011 81
r_work: 0.22738 shift mean:   0.002 shift max:   0.012 82
r_work: 0.22729 shift mean:   0.002 shift max:   0.012 83
r_work: 0.22722 shift mean:   0.002 shift max:   0.012 84
r_work: 0.22716 shift mean:   0.002 shift max:   0.013 85
r_work: 0.22712 shift mean:   0.002 shift max:   0.011 86
r_work: 0.22707 shift mean:   0.002 shift max:   0.014 87
r_work: 0.22702 shift mean:   0.002 shift max:   0.011 88
r_work: 0.22698 shift mean:   0.002 shift max:   0.012 89
r_work: 0.22692 shift mean:   0.002 shift max:   0.012 90
r_work: 0.22689 shift mean:   0.002 shift max:   0.011 91
r_work: 0.22687 shift mean:   0.002 shift max:   0.012 92
r_work: 0.22683 shift mean:   0.002 shift max:   0.010 93
r_work: 0.22681 shift mean:   0.002 shift max:   0.011 94
r_work: 0.22676 shift mean:   0.002 shift max:   0.010 95
r_work: 0.22671 shift mean:   0.002 shift max:   0.011 96
r_work: 0.22668 shift mean:   0.002 shift max:   0.009 97
r_work: 0.22663 shift mean:   0.002 shift max:   0.009 98
r_work: 0.22657 shift mean:   0.002 shift max:   0.009 99
r_work: 0.22650 shift mean:   0.002 shift max:   0.008 100
r_work: 0.22645 shift mean:   0.002 shift max:   0.008 101
r_work: 0.22639 shift mean:   0.002 shift max:   0.008 102
4: Rw: 0.2264 Rf: 0.2827 Rf-Rw: 0.0563 bond: 0.010 angle: 1.77 clash: 1.0 rota: 2.88 rama: f: 98.67 o: 0.00 Z: -1.68 cb: 0.35 shift start/prev: 0.299 0.050 rws(prev):  0.198 rws:  0.198 n_fev: 102
4: Rw: 0.2264 Rf: 0.2827 Rf-Rw: 0.0563 bond: 0.010 angle: 1.77 clash: 1.0 rota: 2.88 rama: f: 98.67 o: 0.00 Z: -1.68 cb: 0.35 shift start/prev: 0.299 0.050 rws(prev):  0.198 rws:  0.296 n_fev: 102 (NEXT)
Flip happened. Stopping weight search.
Best Rfree from above: 0.2818
Best restraints scale: 0.296
Best Rwork, Rfree (at refinement start): 0.2531 0.2874
At refinement start
 Rw: 0.2531 Rf: 0.2874 Rf-Rw: 0.0343 bond: 0.010 angle: 1.69 clash: 0.4 rota: 2.52 rama: f: 99.00 o: 0.00 Z: -1.49 cb: 0.35 shift start/prev: 0.262 0.050 
Refinement:
r_work: 0.25307 shift mean:   0.000 shift max:   0.000 1
r_work: 0.25234 shift mean:   0.002 shift max:   0.019 2
r_work: 0.25234 shift mean:   0.000 shift max:   0.000 3
r_work: 0.25239 shift mean:   0.000 shift max:   0.003 4
r_work: 0.25238 shift mean:   0.000 shift max:   0.003 5
r_work: 0.25234 shift mean:   0.000 shift max:   0.003 6
r_work: 0.25226 shift mean:   0.000 shift max:   0.003 7
r_work: 0.25213 shift mean:   0.000 shift max:   0.003 8
r_work: 0.25198 shift mean:   0.000 shift max:   0.004 9
r_work: 0.25181 shift mean:   0.001 shift max:   0.004 10
r_work: 0.25163 shift mean:   0.001 shift max:   0.005 11
r_work: 0.25137 shift mean:   0.001 shift max:   0.006 12
r_work: 0.25100 shift mean:   0.001 shift max:   0.009 13
r_work: 0.25046 shift mean:   0.002 shift max:   0.012 14
r_work: 0.24950 shift mean:   0.004 shift max:   0.024 15
r_work: 0.24908 shift mean:   0.002 shift max:   0.011 16
r_work: 0.24866 shift mean:   0.002 shift max:   0.011 17
r_work: 0.24821 shift mean:   0.002 shift max:   0.014 18
r_work: 0.24774 shift mean:   0.002 shift max:   0.015 19
r_work: 0.24736 shift mean:   0.002 shift max:   0.014 20
r_work: 0.24696 shift mean:   0.002 shift max:   0.014 21
r_work: 0.24655 shift mean:   0.003 shift max:   0.016 22
r_work: 0.24618 shift mean:   0.003 shift max:   0.016 23
r_work: 0.24583 shift mean:   0.003 shift max:   0.017 24
r_work: 0.24548 shift mean:   0.003 shift max:   0.018 25
r_work: 0.24520 shift mean:   0.003 shift max:   0.017 26
r_work: 0.24489 shift mean:   0.003 shift max:   0.018 27
r_work: 0.24467 shift mean:   0.003 shift max:   0.016 28
r_work: 0.24444 shift mean:   0.003 shift max:   0.015 29
r_work: 0.24421 shift mean:   0.003 shift max:   0.020 30
r_work: 0.24401 shift mean:   0.002 shift max:   0.014 31
r_work: 0.24382 shift mean:   0.003 shift max:   0.018 32
r_work: 0.24370 shift mean:   0.002 shift max:   0.012 33
r_work: 0.24355 shift mean:   0.002 shift max:   0.015 34
r_work: 0.24340 shift mean:   0.003 shift max:   0.016 35
r_work: 0.24329 shift mean:   0.002 shift max:   0.015 36
r_work: 0.24316 shift mean:   0.003 shift max:   0.017 37
r_work: 0.24304 shift mean:   0.002 shift max:   0.014 38
r_work: 0.24296 shift mean:   0.003 shift max:   0.016 39
r_work: 0.24288 shift mean:   0.002 shift max:   0.013 40
r_work: 0.24280 shift mean:   0.002 shift max:   0.014 41
r_work: 0.24273 shift mean:   0.002 shift max:   0.013 42
r_work: 0.24266 shift mean:   0.002 shift max:   0.014 43
r_work: 0.24259 shift mean:   0.002 shift max:   0.012 44
r_work: 0.24252 shift mean:   0.002 shift max:   0.013 45
r_work: 0.24248 shift mean:   0.002 shift max:   0.012 46
r_work: 0.24244 shift mean:   0.002 shift max:   0.013 47
r_work: 0.24238 shift mean:   0.002 shift max:   0.012 48
r_work: 0.24233 shift mean:   0.002 shift max:   0.012 49
r_work: 0.24227 shift mean:   0.002 shift max:   0.013 50
r_work: 0.24220 shift mean:   0.002 shift max:   0.013 51
r_work: 0.24212 shift mean:   0.002 shift max:   0.012 52
0: Rw: 0.2421 Rf: 0.2957 Rf-Rw: 0.0536 bond: 0.010 angle: 1.74 clash: 0.6 rota: 2.88 rama: f: 98.67 o: 0.00 Z: -1.64 cb: 0.35 shift start/prev: 0.324 0.081 n_fev: 52
r_work: 0.24212 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24220 shift mean:   0.001 shift max:   0.014 2
r_work: 0.24220 shift mean:   0.000 shift max:   0.000 3
r_work: 0.24220 shift mean:   0.000 shift max:   0.002 4
r_work: 0.24220 shift mean:   0.000 shift max:   0.002 5
r_work: 0.24220 shift mean:   0.000 shift max:   0.002 6
r_work: 0.24220 shift mean:   0.000 shift max:   0.002 7
r_work: 0.24221 shift mean:   0.000 shift max:   0.002 8
r_work: 0.24221 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24222 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24223 shift mean:   0.000 shift max:   0.002 11
r_work: 0.24223 shift mean:   0.000 shift max:   0.002 12
r_work: 0.24224 shift mean:   0.001 shift max:   0.003 13
r_work: 0.24226 shift mean:   0.001 shift max:   0.004 14
r_work: 0.24224 shift mean:   0.002 shift max:   0.008 15
r_work: 0.24225 shift mean:   0.001 shift max:   0.003 16
r_work: 0.24225 shift mean:   0.001 shift max:   0.003 17
r_work: 0.24226 shift mean:   0.001 shift max:   0.004 18
r_work: 0.24225 shift mean:   0.001 shift max:   0.004 19
r_work: 0.24224 shift mean:   0.001 shift max:   0.005 20
r_work: 0.24222 shift mean:   0.001 shift max:   0.005 21
r_work: 0.24221 shift mean:   0.001 shift max:   0.005 22
r_work: 0.24219 shift mean:   0.001 shift max:   0.007 23
r_work: 0.24216 shift mean:   0.001 shift max:   0.008 24
r_work: 0.24215 shift mean:   0.001 shift max:   0.007 25
r_work: 0.24210 shift mean:   0.002 shift max:   0.011 26
r_work: 0.24208 shift mean:   0.001 shift max:   0.008 27
r_work: 0.24205 shift mean:   0.001 shift max:   0.010 28
r_work: 0.24202 shift mean:   0.001 shift max:   0.011 29
r_work: 0.24201 shift mean:   0.001 shift max:   0.011 30
r_work: 0.24198 shift mean:   0.002 shift max:   0.013 31
r_work: 0.24195 shift mean:   0.001 shift max:   0.011 32
r_work: 0.24193 shift mean:   0.002 shift max:   0.014 33
r_work: 0.24193 shift mean:   0.001 shift max:   0.011 34
r_work: 0.24191 shift mean:   0.001 shift max:   0.013 35
r_work: 0.24191 shift mean:   0.001 shift max:   0.013 36
r_work: 0.24191 shift mean:   0.001 shift max:   0.012 37
r_work: 0.24189 shift mean:   0.002 shift max:   0.014 38
r_work: 0.24192 shift mean:   0.001 shift max:   0.013 39
r_work: 0.24196 shift mean:   0.001 shift max:   0.013 40
r_work: 0.24196 shift mean:   0.001 shift max:   0.012 41
r_work: 0.24196 shift mean:   0.001 shift max:   0.012 42
r_work: 0.24199 shift mean:   0.001 shift max:   0.011 43
r_work: 0.24203 shift mean:   0.001 shift max:   0.010 44
r_work: 0.24204 shift mean:   0.001 shift max:   0.009 45
r_work: 0.24207 shift mean:   0.001 shift max:   0.008 46
r_work: 0.24207 shift mean:   0.001 shift max:   0.008 47
r_work: 0.24209 shift mean:   0.001 shift max:   0.007 48
r_work: 0.24210 shift mean:   0.001 shift max:   0.008 49
r_work: 0.24210 shift mean:   0.001 shift max:   0.007 50
r_work: 0.24209 shift mean:   0.001 shift max:   0.009 51
r_work: 0.24208 shift mean:   0.001 shift max:   0.008 52
1: Rw: 0.2421 Rf: 0.2963 Rf-Rw: 0.0542 bond: 0.010 angle: 1.72 clash: 0.8 rota: 3.24 rama: f: 98.33 o: 0.00 Z: -1.54 cb: 0.69 shift start/prev: 0.334 0.039 n_fev: 52
r_work: 0.24208 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24205 shift mean:   0.001 shift max:   0.010 2
r_work: 0.24205 shift mean:   0.000 shift max:   0.000 3
r_work: 0.24204 shift mean:   0.000 shift max:   0.002 4
r_work: 0.24204 shift mean:   0.000 shift max:   0.001 5
r_work: 0.24204 shift mean:   0.000 shift max:   0.001 6
r_work: 0.24204 shift mean:   0.000 shift max:   0.001 7
r_work: 0.24204 shift mean:   0.000 shift max:   0.001 8
r_work: 0.24204 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24203 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24202 shift mean:   0.000 shift max:   0.001 11
r_work: 0.24200 shift mean:   0.000 shift max:   0.001 12
r_work: 0.24199 shift mean:   0.000 shift max:   0.001 13
r_work: 0.24197 shift mean:   0.000 shift max:   0.001 14
r_work: 0.24193 shift mean:   0.000 shift max:   0.002 15
r_work: 0.24189 shift mean:   0.000 shift max:   0.002 16
r_work: 0.24182 shift mean:   0.001 shift max:   0.004 17
r_work: 0.24176 shift mean:   0.001 shift max:   0.003 18
r_work: 0.24170 shift mean:   0.000 shift max:   0.003 19
r_work: 0.24164 shift mean:   0.001 shift max:   0.003 20
r_work: 0.24163 shift mean:   0.000 shift max:   0.002 21
r_work: 0.24159 shift mean:   0.000 shift max:   0.003 22
r_work: 0.24152 shift mean:   0.001 shift max:   0.004 23
r_work: 0.24149 shift mean:   0.000 shift max:   0.003 24
r_work: 0.24145 shift mean:   0.001 shift max:   0.005 25
r_work: 0.24141 shift mean:   0.001 shift max:   0.004 26
r_work: 0.24135 shift mean:   0.001 shift max:   0.007 27
r_work: 0.24130 shift mean:   0.001 shift max:   0.005 28
r_work: 0.24125 shift mean:   0.001 shift max:   0.007 29
r_work: 0.24122 shift mean:   0.001 shift max:   0.007 30
r_work: 0.24118 shift mean:   0.001 shift max:   0.007 31
r_work: 0.24115 shift mean:   0.001 shift max:   0.009 32
r_work: 0.24114 shift mean:   0.001 shift max:   0.008 33
r_work: 0.24110 shift mean:   0.001 shift max:   0.010 34
r_work: 0.24109 shift mean:   0.001 shift max:   0.010 35
r_work: 0.24107 shift mean:   0.001 shift max:   0.009 36
r_work: 0.24104 shift mean:   0.002 shift max:   0.015 37
r_work: 0.24102 shift mean:   0.001 shift max:   0.010 38
r_work: 0.24099 shift mean:   0.002 shift max:   0.015 39
r_work: 0.24096 shift mean:   0.002 shift max:   0.014 40
r_work: 0.24093 shift mean:   0.002 shift max:   0.017 41
r_work: 0.24090 shift mean:   0.002 shift max:   0.015 42
r_work: 0.24088 shift mean:   0.001 shift max:   0.013 43
r_work: 0.24084 shift mean:   0.002 shift max:   0.015 44
r_work: 0.24084 shift mean:   0.001 shift max:   0.011 45
r_work: 0.24082 shift mean:   0.001 shift max:   0.012 46
r_work: 0.24079 shift mean:   0.001 shift max:   0.012 47
r_work: 0.24077 shift mean:   0.001 shift max:   0.010 48
r_work: 0.24075 shift mean:   0.001 shift max:   0.013 49
r_work: 0.24073 shift mean:   0.001 shift max:   0.010 50
r_work: 0.24070 shift mean:   0.001 shift max:   0.015 51
r_work: 0.24066 shift mean:   0.001 shift max:   0.014 52
2: Rw: 0.2407 Rf: 0.3004 Rf-Rw: 0.0598 bond: 0.010 angle: 1.74 clash: 0.6 rota: 3.24 rama: f: 98.00 o: 0.00 Z: -1.70 cb: 0.35 shift start/prev: 0.355 0.034 n_fev: 52
r_work: 0.24066 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24073 shift mean:   0.001 shift max:   0.013 2
r_work: 0.24073 shift mean:   0.000 shift max:   0.000 3
r_work: 0.24072 shift mean:   0.000 shift max:   0.002 4
r_work: 0.24071 shift mean:   0.000 shift max:   0.002 5
r_work: 0.24071 shift mean:   0.000 shift max:   0.001 6
r_work: 0.24072 shift mean:   0.000 shift max:   0.001 7
r_work: 0.24072 shift mean:   0.000 shift max:   0.001 8
r_work: 0.24072 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24073 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24074 shift mean:   0.000 shift max:   0.001 11
r_work: 0.24076 shift mean:   0.000 shift max:   0.001 12
r_work: 0.24077 shift mean:   0.000 shift max:   0.001 13
r_work: 0.24078 shift mean:   0.000 shift max:   0.001 14
r_work: 0.24079 shift mean:   0.000 shift max:   0.002 15
r_work: 0.24081 shift mean:   0.000 shift max:   0.003 16
r_work: 0.24085 shift mean:   0.001 shift max:   0.006 17
r_work: 0.24088 shift mean:   0.001 shift max:   0.005 18
r_work: 0.24091 shift mean:   0.000 shift max:   0.004 19
r_work: 0.24093 shift mean:   0.001 shift max:   0.006 20
r_work: 0.24094 shift mean:   0.000 shift max:   0.004 21
r_work: 0.24095 shift mean:   0.001 shift max:   0.005 22
r_work: 0.24098 shift mean:   0.001 shift max:   0.007 23
r_work: 0.24099 shift mean:   0.000 shift max:   0.005 24
r_work: 0.24100 shift mean:   0.001 shift max:   0.008 25
r_work: 0.24102 shift mean:   0.001 shift max:   0.006 26
r_work: 0.24105 shift mean:   0.001 shift max:   0.009 27
r_work: 0.24107 shift mean:   0.001 shift max:   0.007 28
r_work: 0.24109 shift mean:   0.001 shift max:   0.008 29
r_work: 0.24109 shift mean:   0.001 shift max:   0.008 30
r_work: 0.24111 shift mean:   0.001 shift max:   0.007 31
r_work: 0.24111 shift mean:   0.001 shift max:   0.008 32
r_work: 0.24113 shift mean:   0.001 shift max:   0.007 33
r_work: 0.24114 shift mean:   0.001 shift max:   0.008 34
r_work: 0.24115 shift mean:   0.001 shift max:   0.008 35
r_work: 0.24116 shift mean:   0.001 shift max:   0.007 36
r_work: 0.24116 shift mean:   0.001 shift max:   0.011 37
r_work: 0.24116 shift mean:   0.001 shift max:   0.007 38
r_work: 0.24117 shift mean:   0.001 shift max:   0.010 39
r_work: 0.24120 shift mean:   0.001 shift max:   0.009 40
r_work: 0.24123 shift mean:   0.001 shift max:   0.010 41
r_work: 0.24125 shift mean:   0.001 shift max:   0.009 42
r_work: 0.24128 shift mean:   0.000 shift max:   0.008 43
r_work: 0.24130 shift mean:   0.001 shift max:   0.009 44
r_work: 0.24131 shift mean:   0.000 shift max:   0.007 45
r_work: 0.24132 shift mean:   0.000 shift max:   0.007 46
r_work: 0.24133 shift mean:   0.000 shift max:   0.008 47
r_work: 0.24134 shift mean:   0.000 shift max:   0.007 48
r_work: 0.24133 shift mean:   0.001 shift max:   0.010 49
r_work: 0.24132 shift mean:   0.000 shift max:   0.008 50
r_work: 0.24132 shift mean:   0.001 shift max:   0.013 51
r_work: 0.24131 shift mean:   0.001 shift max:   0.011 52
3: Rw: 0.2413 Rf: 0.3003 Rf-Rw: 0.0589 bond: 0.010 angle: 1.73 clash: 0.6 rota: 3.24 rama: f: 98.00 o: 0.00 Z: -1.66 cb: 0.35 shift start/prev: 0.357 0.019 n_fev: 52
r_work: 0.24131 shift mean:   0.000 shift max:   0.000 1
r_work: 0.24129 shift mean:   0.000 shift max:   0.013 2
r_work: 0.24130 shift mean:   0.000 shift max:   0.002 3
r_work: 0.24130 shift mean:   0.000 shift max:   0.002 4
r_work: 0.24130 shift mean:   0.000 shift max:   0.002 5
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 6
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 7
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 8
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 9
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 10
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 11
r_work: 0.24130 shift mean:   0.000 shift max:   0.001 12
r_work: 0.24130 shift mean:   0.000 shift max:   0.000 13
r_work: 0.24129 shift mean:   0.000 shift max:   0.000 14
r_work: 0.24129 shift mean:   0.000 shift max:   0.001 15
r_work: 0.24128 shift mean:   0.000 shift max:   0.001 16
r_work: 0.24126 shift mean:   0.000 shift max:   0.002 17
r_work: 0.24124 shift mean:   0.000 shift max:   0.002 18
r_work: 0.24121 shift mean:   0.000 shift max:   0.004 19
r_work: 0.24118 shift mean:   0.000 shift max:   0.002 20
r_work: 0.24117 shift mean:   0.000 shift max:   0.002 21
r_work: 0.24115 shift mean:   0.000 shift max:   0.003 22
r_work: 0.24114 shift mean:   0.000 shift max:   0.003 23
r_work: 0.24111 shift mean:   0.000 shift max:   0.003 24
r_work: 0.24108 shift mean:   0.000 shift max:   0.004 25
r_work: 0.24106 shift mean:   0.000 shift max:   0.004 26
r_work: 0.24105 shift mean:   0.000 shift max:   0.006 27
r_work: 0.24103 shift mean:   0.000 shift max:   0.005 28
r_work: 0.24100 shift mean:   0.001 shift max:   0.009 29
r_work: 0.24098 shift mean:   0.000 shift max:   0.006 30
r_work: 0.24096 shift mean:   0.001 shift max:   0.009 31
r_work: 0.24095 shift mean:   0.001 shift max:   0.008 32
r_work: 0.24094 shift mean:   0.001 shift max:   0.008 33
r_work: 0.24093 shift mean:   0.001 shift max:   0.009 34
r_work: 0.24091 shift mean:   0.001 shift max:   0.008 35
r_work: 0.24088 shift mean:   0.001 shift max:   0.009 36
r_work: 0.24087 shift mean:   0.001 shift max:   0.010 37
r_work: 0.24086 shift mean:   0.001 shift max:   0.009 38
r_work: 0.24084 shift mean:   0.001 shift max:   0.012 39
r_work: 0.24085 shift mean:   0.001 shift max:   0.008 40
r_work: 0.24084 shift mean:   0.001 shift max:   0.013 41
r_work: 0.24083 shift mean:   0.001 shift max:   0.011 42
r_work: 0.24081 shift mean:   0.001 shift max:   0.014 43
r_work: 0.24080 shift mean:   0.001 shift max:   0.012 44
r_work: 0.24077 shift mean:   0.001 shift max:   0.011 45
r_work: 0.24075 shift mean:   0.001 shift max:   0.011 46
r_work: 0.24074 shift mean:   0.001 shift max:   0.008 47
r_work: 0.24073 shift mean:   0.001 shift max:   0.008 48
r_work: 0.24071 shift mean:   0.001 shift max:   0.007 49
r_work: 0.24071 shift mean:   0.000 shift max:   0.006 50
r_work: 0.24068 shift mean:   0.001 shift max:   0.007 51
r_work: 0.24067 shift mean:   0.000 shift max:   0.006 52
4: Rw: 0.2407 Rf: 0.3019 Rf-Rw: 0.0613 bond: 0.010 angle: 1.74 clash: 0.8 rota: 3.24 rama: f: 98.00 o: 0.00 Z: -1.69 cb: 0.35 shift start/prev: 0.366 0.017 n_fev: 52
At refinement end:
 Rw: 0.2407 Rf: 0.3019 Rf-Rw: 0.0613 bond: 0.010 angle: 1.74 clash: 0.8 rota: 3.24 rama: f: 98.00 o: 0.00 Z: -1.69 cb: 0.35 shift start/prev: 0.366 0.017 
Best Rwork, Rfree (after refinement): 0.2407 0.3019
See 4iy2_refined.pdb in pdb folder.

===============================================================================
Job complete
usr+sys time: 623.15 seconds
wall clock time: 10 minutes 47.44 seconds (647.44 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)