# Date 2008-01-16 Time 01:37:03 PST -0800 (1200476223.44 s)
#phil __OFF__

Command line arguments: "../490.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 9220
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 490

-------------------------------------------------------------------------------
  PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography
  User: phzwart
-------------------------------------------------------------------------------

              phenix.refine: Macromolecular Structure Refinement

-------------------------------------------------------------------------------
Phenix developers include:
  Paul Adams, Pavel Afonine, Vicent Chen, Ian Davis, Kreshna Gopal,
  Ralf Grosse-Kunstleve, Li-Wei Hung, Robert Immormino, Tom Ioerger,
  Airlie McCoy, Erik McKee, Nigel Moriarty, Reetal Pai, Randy Read,
  Jane Richardson, David Richardson, Tod Romo, Jim Sacchettini,
  Nicholas Sauter, Jacob Smith, Laurent Storoni, Tom Terwilliger,
  Peter Zwart
Phenix home page:
  http://www.phenix-online.org/
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Phenix components are copyrighted by:
  - Lawrence Berkeley National Laboratory
  - Los Alamos National Laboratory
  - University of Cambridge
  - Duke University
  - Texas Agricultural Experiment Station &
    Texas Engineering Experiment Station
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Major third-party components of Phenix include:
    Python, wxwidgets, wxPython, Boost, SCons, Clipper,
    CCP4 Monomer Library, CCP4 I/O libraries, PyCifRW, FFTPACK, L-BFGS
  Enter phenix.acknowledgments for details.
-------------------------------------------------------------------------------

Processing inputs. This may take a minute or two.

Command line parameter definitions:
  refinement.modify_start_model.adp.set_b_iso = 10

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.8988, 45.7567, 86.822, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.79, per 1000 atoms: 0.99


================================== X-ray data =================================

F-obs:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA

R-free flags:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9592 1.95308
Completeness in resolution range: 0.942051
Completeness with d_max=infinity: 0.93925

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9592
                             d_min =   1.9531

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9592 1.95308
Completeness in resolution range: 0.942051
Completeness with d_max=infinity: 0.93925

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9596 -  4.1801 [2182/2207]  1962   220  10.1%
  bin  2:  4.1801 -  3.3299 [2101/2121]  1894   207   9.9%
  bin  3:  3.3299 -  2.9125 [2076/2095]  1869   207  10.0%
  bin  4:  2.9125 -  2.6478 [2044/2074]  1836   208  10.2%
  bin  5:  2.6478 -  2.4589 [2040/2059]  1843   197   9.7%
  bin  6:  2.4589 -  2.3145 [2038/2063]  1830   208  10.2%
  bin  7:  2.3145 -  2.1990 [2014/2042]  1808   206  10.2%
  bin  8:  2.1990 -  2.1035 [2005/2041]  1802   203  10.1%
  bin  9:  2.1035 -  2.0227 [2015/2057]  1821   194   9.6%
  bin 10:  2.0227 -  1.9531 [1074/2035]   965   109  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_data.mtz


========================== Anomalous scatterer groups =========================

All atoms refined with f_prime=0 and f_double_prime=0.

========================== Set up restraints manager ==========================

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.53 -     2.21: 22
        2.21 -     2.88: 1322
        2.88 -     3.55: 4536
        3.55 -     4.23: 9355
        4.23 -     4.90: 13419
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.535 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28649 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.01 -    17.19: 754
       17.19 -    34.36: 62
       34.36 -    51.54: 27
       51.54 -    68.71: 23
       68.71 -    85.89: 4
  Dihedral angle restraints sorted by residual:
  " CA  PHE A 192 "
  " CB  PHE A 192 "
  " CG  PHE A 192 "
  " CD1 PHE A 192 "
      ideal   model   delta periodicty    weight residual
      90.00    7.91   82.09     2       2.50e-03 1.68e+01
  " N   PRO A  54 "
  " CG  PRO A  54 "
  " CD  PRO A  54 "
  " CB  PRO A  54 "
      ideal   model   delta periodicty    weight residual
      30.00  -27.17   57.17     3       4.44e-03 1.45e+01
  " N   PRO A 280 "
  " CA  PRO A 280 "
  " CB  PRO A 280 "
  " CG  PRO A 280 "
      ideal   model   delta periodicty    weight residual
     -25.00   38.44   56.56     3       4.44e-03 1.42e+01
  ... (remaining 867 not shown)

==================== Fixing bad ADP in input model (if any) ===================


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   S      13     15.96       2
   O     902      7.97       2
   N     437      6.97       2
   C    1471      5.97       2
  sf(0) = scattering factor at diffraction angle 0.


====================== Modifying start model if requested =====================

Setting all isotropic ADP = 10.000: selected atoms: all (2823)
Shaking sites (RMS = 0.500): selected atoms: all (2823)

==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

individual_sites       = True
rigid_body             = False
individual_adp         = True
group_adp              = False
tls                    = False
individual_occupancies = True
group_occupancies      = False
group_anomalous        = False
size = 2823

n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001.geo

CPU time processing inputs: 8.07


============================ Non-default parameters ===========================

A complete record of all parameters was written to the .eff file above.
Below are only the non-defaults.

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.89875 45.75675 86.82195 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


============================= ml refinement start =============================


   ----------structure factors based statistics (before refinement)----------  


                         ----------X-ray data----------                        

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4895   r_free= 0.4858   ksol= 0.00   Bsol= 0.00   scale= 0.790    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.296128                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6627 0.99   1417  157 0.4237 0.4214      6.6378      6.6883|
|  2:  4.6627 -  3.7196 0.99   1369  154 0.4242 0.3987      6.8372      6.7808|
|  3:  3.7196 -  3.2550 0.99   1333  145 0.4505 0.4080      6.6986      6.6549|
|  4:  3.2550 -  2.9599 0.99   1345  151 0.4804 0.4601      6.5491      6.5172|
|  5:  2.9599 -  2.7491 0.99   1313  149 0.5201 0.5204      6.3688      6.4018|
|  6:  2.7491 -  2.5879 0.99   1319  143 0.5231 0.5538      6.2877      6.2175|
|  7:  2.5879 -  2.4589 0.99   1308  140 0.5086 0.5224      6.2513      6.1928|
|  8:  2.4589 -  2.3523 0.98   1295  151 0.5328 0.5151      6.1756      6.1933|
|  9:  2.3523 -  2.2621 0.98   1293  142 0.5338 0.5483      6.1308       6.179|
| 10:  2.2621 -  2.1842 1.00   1297  148 0.5299 0.5401      6.1004      6.0815|
| 11:  2.1842 -  2.1161 0.98   1313  146 0.5074 0.4935      6.0362       6.048|
| 12:  2.1161 -  2.0558 0.98   1272  139 0.5139 0.5706       5.954      6.0081|
| 13:  2.0558 -  2.0018 0.98   1278  138 0.5469 0.5440      5.8829      5.7994|
| 14:  2.0018 -  1.9531 0.36    478   56 0.5561 0.4954      5.8798      5.8338|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6627  1417   157  0.63  40.63   0.78     0.69      96482.61|
|  2:  4.6627 -  3.7196  1369   154  0.67  37.49   0.85     0.76     119868.30|
|  3:  3.7196 -  3.2550  1333   145  0.58  45.85   0.85     0.71     122060.48|
|  4:  3.2550 -  2.9599  1345   151  0.48  53.82   0.79     0.57     108987.12|
|  5:  2.9599 -  2.7491  1313   149  0.35  63.39   0.73     0.44      91066.73|
|  6:  2.7491 -  2.5879  1319   143  0.31  66.69   0.71     0.37      80096.92|
|  7:  2.5879 -  2.4589  1308   140  0.26  70.49   0.76     0.31      74786.36|
|  8:  2.4589 -  2.3523  1295   151  0.24  71.83   0.72     0.29      67412.40|
|  9:  2.3523 -  2.2621  1293   142  0.26  70.80   0.74     0.32      61049.39|
| 10:  2.2621 -  2.1842  1297   148  0.30  67.40   0.75     0.36      51228.68|
| 11:  2.1842 -  2.1161  1313   146  0.30  67.53   0.79     0.38      49484.49|
| 12:  2.1161 -  2.0558  1272   139  0.26  70.45   0.78     0.35      46358.78|
| 13:  2.0558 -  2.0018  1278   138  0.24  72.13   0.71     0.32      41261.54|
| 14:  2.0018 -  1.9531   478    56  0.30  67.74   0.72     0.34      31615.48|
|alpha:            min =        0.29 max =            0.76 mean =         0.45|
|beta:             min =    31615.48 max =       122060.48 mean =     77005.92|
|figures of merit: min =        0.00 max =            1.00 mean =         0.38|
|phase err.(work): min =        0.00 max =           90.00 mean =        61.29|
|phase err.(test): min =        0.00 max =           89.99 mean =        61.48|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.918240             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.224   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.682537              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.867   (deg)                 |
|-----------------------------------------------------------------------------|


        ----------Initial model statistics (before refinement)----------       

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        7 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       34 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      175 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      723 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1516 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2689 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3973 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5161 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6599 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7822 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.207 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.425 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.00   min = 0.30   number of occupancies < 0.1 = 0      |
|-----------------------------------------------------------------------------|

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 5 *************************

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4937   r_free= 0.4868   ksol= 0.00   Bsol= 0.00   scale= 0.760    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.297312                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4806   r_free= 0.4734   ksol= 0.39   Bsol= 20.00   scale= 0.971   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.99,9.59,7.52,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.292052                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.693354             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.449   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.555238              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.759   (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4806      final r-factor (work) = 0.4152          |
| start r-factor (free) = 0.4734      final r-factor (free) = 0.4407          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 102.5726 = 15.69 * 0.50 * 6.2913 + 1.00 * 53.2066                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 49.0758 = 15.69 * 0.50 * 6.2360 + 1.00 * 0.1438                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4152      final r-factor (work) = 0.3745          |
| start r-factor (free) = 0.4407      final r-factor (free) = 0.4378          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.7129 = 1.56 * 1.00 * 6.2360 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.6316 = 1.56 * 1.00 * 6.1801 + 1.00 * 0.0200                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.77   14.74    None  None   None       |
|    all(noH): 2823   0      0.00    79.77   14.74    None  None   None       |
|    Sol.    : 438    0      0.00    73.42   22.99    None  None   None       |
|    Mac.    : 2385   0      0.00    79.77   13.22    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.977:  954   |   5:    39.886 -  47.863:   65        |
|      1:     7.977 -  15.955:  859   |   6:    47.863 -  55.841:   32        |
|      2:    15.955 -  23.932:  482   |   7:    55.841 -  63.818:   12        |
|      3:    23.932 -  31.909:  262   |   8:    63.818 -  71.795:   11        |
|      4:    31.909 -  39.886:  143   |   9:    71.795 -  79.772:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3745 r_free = 0.4378             target_work(ml) = 6.173         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3740 r_free = 0.4383             target_work(ml) = 6.173         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 2 OF 5 *************************

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3740   r_free= 0.4383   ksol= 0.39   Bsol= 20.00   scale= 1.097   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.99,9.59,7.52,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.173161                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3727   r_free= 0.4347   ksol= 0.37   Bsol= 43.70   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.35,6.00,4.54,0.00,0.00,0.00); trace/3= 4.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.174400                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.331760             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.102  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.794772              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.415  (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3727      final r-factor (work) = 0.3238          |
| start r-factor (free) = 0.4347      final r-factor (free) = 0.4018          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.2245 = 12.33 * 0.50 * 6.1760 + 1.00 * 0.1438                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.8032 = 12.33 * 0.50 * 6.1148 + 1.00 * 0.1001                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3238      final r-factor (work) = 0.3089          |
| start r-factor (free) = 0.4018      final r-factor (free) = 0.3927          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8900 = 0.79 * 1.00 * 6.1148 + 1.00 * 0.0301                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8749 = 0.79 * 1.00 * 6.0511 + 1.00 * 0.0657                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 10     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.04   14.58    None  None   None       |
|    all(noH): 2823   0      0.00    86.04   14.58    None  None   None       |
|    Sol.    : 438    0      0.00    70.98   25.64    None  None   None       |
|    Mac.    : 2385   0      0.00    86.04   12.54    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.604: 1051   |   5:    43.020 -  51.624:   46        |
|      1:     8.604 -  17.208:  864   |   6:    51.624 -  60.228:   14        |
|      2:    17.208 -  25.812:  455   |   7:    60.228 -  68.832:   12        |
|      3:    25.812 -  34.416:  259   |   8:    68.832 -  77.435:    4        |
|      4:    34.416 -  43.020:  117   |   9:    77.435 -  86.039:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3089 r_free = 0.3927             target_work(ml) = 6.037         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3087 r_free = 0.3932             target_work(ml) = 6.037         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 3 OF 5 *************************

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3087   r_free= 0.3932   ksol= 0.37   Bsol= 43.70   scale= 1.059   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.35,6.00,4.54,0.00,0.00,0.00); trace/3= 4.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.037156                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3087   r_free= 0.3903   ksol= 0.36   Bsol= 58.94   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.35,3.46,3.43,0.00,0.00,0.00); trace/3= 3.08                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.036679                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.858787              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.713  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.505193              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.206   (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3087      final r-factor (work) = 0.2674          |
| start r-factor (free) = 0.3903      final r-factor (free) = 0.3392          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.8243 = 5.86 * 0.50 * 6.0504 + 1.00 * 0.1002                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.6063 = 5.86 * 0.50 * 5.9841 + 1.00 * 0.0766                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2674      final r-factor (work) = 0.2452          |
| start r-factor (free) = 0.3392      final r-factor (free) = 0.3337          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.0531 = 2.51 * 1.00 * 5.9841 + 1.00 * 0.0619                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.7440 = 2.51 * 1.00 * 5.8760 + 1.00 * 0.0235                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.05   16.66    None  None   None       |
|    all(noH): 2823   0      0.00    94.05   16.66    None  None   None       |
|    Sol.    : 438    0      0.00    94.05   36.83    None  None   None       |
|    Mac.    : 2385   0      0.00    92.42   12.95    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.405: 1221   |   5:    47.024 -  56.429:   98        |
|      1:     9.405 -  18.810:  697   |   6:    56.429 -  65.834:   36        |
|      2:    18.810 -  28.215:  382   |   7:    65.834 -  75.239:   34        |
|      3:    28.215 -  37.620:  188   |   8:    75.239 -  84.644:   12        |
|      4:    37.620 -  47.024:  148   |   9:    84.644 -  94.049:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2452 r_free = 0.3337             target_work(ml) = 5.866         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2450 r_free = 0.3337             target_work(ml) = 5.865         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 4 OF 5 *************************

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2450   r_free= 0.3337   ksol= 0.36   Bsol= 58.94   scale= 1.053   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.35,3.46,3.43,0.00,0.00,0.00); trace/3= 3.08                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.865404                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2443   r_free= 0.3340   ksol= 0.34   Bsol= 58.94   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.52,2.14,2.78,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.864456                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.710576              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.695  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.886736              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.077  (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2443      final r-factor (work) = 0.2100          |
| start r-factor (free) = 0.3340      final r-factor (free) = 0.2874          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9754 = 3.71 * 0.50 * 5.8745 + 1.00 * 0.0766                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8242 = 3.71 * 0.50 * 5.8021 + 1.00 * 0.0596                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2100      final r-factor (work) = 0.1946          |
| start r-factor (free) = 0.2874      final r-factor (free) = 0.2620          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1681 = 0.89 * 1.00 * 5.8021 + 1.00 * 0.0231                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0620 = 0.89 * 1.00 * 5.6889 + 1.00 * 0.0174                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.61  15.71    None  None   None       |
|    all(noH): 2823   0      0.00    100.61  15.71    None  None   None       |
|    Sol.    : 438    0      2.21    100.61  40.40    None  None   None       |
|    Mac.    : 2385   0      0.00    94.94   11.17    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.062: 1468   |   5:    50.307 -  60.369:   86        |
|      1:    10.062 -  20.123:  665   |   6:    60.369 -  70.430:   49        |
|      2:    20.123 -  30.184:  239   |   7:    70.430 -  80.492:   16        |
|      3:    30.184 -  40.246:  151   |   8:    80.492 -  90.553:    5        |
|      4:    40.246 -  50.307:  140   |   9:    90.553 - 100.614:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1946 r_free = 0.2620             target_work(ml) = 5.642         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1943 r_free = 0.2617             target_work(ml) = 5.641         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 5 OF 5 *************************

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1943   r_free= 0.2617   ksol= 0.34   Bsol= 58.94   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.52,2.14,2.78,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.641492                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1945   r_free= 0.2617   ksol= 0.33   Bsol= 53.20   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,1.36,2.69,0.00,0.00,0.00); trace/3= 1.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.641791                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.769038              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.846  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.853988              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 98.813   (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1945      final r-factor (work) = 0.1614          |
| start r-factor (free) = 0.2617      final r-factor (free) = 0.2231          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.9352 = 2.77 * 0.50 * 5.6883 + 1.00 * 0.0596                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.7573 = 2.77 * 0.50 * 5.5633 + 1.00 * 0.0547                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1614      final r-factor (work) = 0.1518          |
| start r-factor (free) = 0.2231      final r-factor (free) = 0.2133          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.8946 = 2.85 * 1.00 * 5.5633 + 1.00 * 0.0168                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.5702 = 2.85 * 1.00 * 5.4498 + 1.00 * 0.0167                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.17  15.54    None  None   None       |
|    all(noH): 2823   0      0.00    104.17  15.54    None  None   None       |
|    Sol.    : 438    0      2.35    104.17  43.35    None  None   None       |
|    Mac.    : 2385   0      0.00    100.58  10.43    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.417: 1634   |   5:    52.087 -  62.504:   97        |
|      1:    10.417 -  20.835:  579   |   6:    62.504 -  72.921:   53        |
|      2:    20.835 -  31.252:  181   |   7:    72.921 -  83.338:   20        |
|      3:    31.252 -  41.669:  129   |   8:    83.338 -  93.756:    5        |
|      4:    41.669 -  52.087:  120   |   9:    93.756 - 104.173:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1518 r_free = 0.2133             target_work(ml) = 5.427         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1517 r_free = 0.2133             target_work(ml) = 5.427         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

                         ----------X-ray data----------                        

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1517   r_free= 0.2133   ksol= 0.33   Bsol= 53.20   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,1.36,2.69,0.00,0.00,0.00); trace/3= 1.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.426740                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6627 0.99   1417  157 0.1096 0.1498      5.4934      5.7221|
|  2:  4.6627 -  3.7196 0.99   1369  154 0.1058 0.1578      5.6454      5.9522|
|  3:  3.7196 -  3.2550 0.99   1333  145 0.1417 0.1917      5.7459        6.03|
|  4:  3.2550 -  2.9599 0.99   1345  151 0.1687 0.2246      5.7342      5.8951|
|  5:  2.9599 -  2.7491 0.99   1313  149 0.1768 0.2355      5.6026      5.8502|
|  6:  2.7491 -  2.5879 0.99   1319  143 0.1656 0.2628      5.4684      5.7296|
|  7:  2.5879 -  2.4589 0.99   1308  140 0.1716 0.2124      5.4364      5.5798|
|  8:  2.4589 -  2.3523 0.98   1295  151 0.1711 0.2361      5.3981      5.6428|
|  9:  2.3523 -  2.2621 0.98   1293  142 0.1717 0.2557      5.3449      5.6223|
| 10:  2.2621 -  2.1842 1.00   1297  148 0.1550 0.2346      5.2514      5.4602|
| 11:  2.1842 -  2.1161 0.98   1313  146 0.1573 0.2523      5.2432      5.5869|
| 12:  2.1161 -  2.0558 0.98   1272  139 0.1725 0.2522      5.2032      5.4982|
| 13:  2.0558 -  2.0018 0.98   1278  138 0.1628 0.2154      5.0961       5.239|
| 14:  2.0018 -  1.9531 0.36    478   56 0.1554 0.2302       4.981      5.2518|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6627  1417   157  0.92  11.31   0.97     0.96       9954.26|
|  2:  4.6627 -  3.7196  1369   154  0.93  11.26   1.04     1.03      14234.23|
|  3:  3.7196 -  3.2550  1333   145  0.89  16.90   1.07     1.06      18914.14|
|  4:  3.2550 -  2.9599  1345   151  0.86  20.43   1.04     0.99      19064.48|
|  5:  2.9599 -  2.7491  1313   149  0.85  21.81   1.02     1.00      15239.97|
|  6:  2.7491 -  2.5879  1319   143  0.84  22.73   1.00     0.94      12408.38|
|  7:  2.5879 -  2.4589  1308   140  0.84  22.53   1.02     0.98      11365.48|
|  8:  2.4589 -  2.3523  1295   151  0.83  23.73   1.01     0.98      11221.58|
|  9:  2.3523 -  2.2621  1293   142  0.84  23.11   1.00     0.93       9703.15|
| 10:  2.2621 -  2.1842  1297   148  0.83  23.21   1.02     0.95       8575.46|
| 11:  2.1842 -  2.1161  1313   146  0.83  23.67   1.03     0.94       8471.98|
| 12:  2.1161 -  2.0558  1272   139  0.83  24.24   1.03     0.99       8118.10|
| 13:  2.0558 -  2.0018  1278   138  0.82  24.48   1.02     0.97       6560.19|
| 14:  2.0018 -  1.9531   478    56  0.87  20.09   1.00     0.95       4577.76|
|alpha:            min =        0.93 max =            1.06 mean =         0.98|
|beta:             min =     4577.76 max =        19064.48 mean =     11679.60|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.89 mean =        20.59|
|phase err.(test): min =        0.00 max =           89.48 mean =        19.68|
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1520   r_free= 0.2132   ksol= 0.33   Bsol= 54.77   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.46,-0.56,1.02,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.425897                   |
|-----------------------------------------------------------------------------|

                         ----------X-ray data----------                        

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1520   r_free= 0.2132   ksol= 0.33   Bsol= 54.77   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.46,-0.56,1.02,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.425897                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6627 0.99   1417  157 0.1094 0.1487      5.4827       5.717|
|  2:  4.6627 -  3.7196 0.99   1369  154 0.1069 0.1577      5.6488      5.9526|
|  3:  3.7196 -  3.2550 0.99   1333  145 0.1420 0.1915      5.7468      6.0272|
|  4:  3.2550 -  2.9599 0.99   1345  151 0.1685 0.2253      5.7344      5.8972|
|  5:  2.9599 -  2.7491 0.99   1313  149 0.1766 0.2353       5.603      5.8493|
|  6:  2.7491 -  2.5879 0.99   1319  143 0.1655 0.2633      5.4676      5.7302|
|  7:  2.5879 -  2.4589 0.99   1308  140 0.1716 0.2120      5.4361      5.5788|
|  8:  2.4589 -  2.3523 0.98   1295  151 0.1708 0.2356      5.3971      5.6414|
|  9:  2.3523 -  2.2621 0.98   1293  142 0.1716 0.2554      5.3445      5.6209|
| 10:  2.2621 -  2.1842 1.00   1297  148 0.1548 0.2348      5.2509      5.4613|
| 11:  2.1842 -  2.1161 0.98   1313  146 0.1571 0.2523      5.2428      5.5884|
| 12:  2.1161 -  2.0558 0.98   1272  139 0.1725 0.2523      5.2034      5.4988|
| 13:  2.0558 -  2.0018 0.98   1278  138 0.1631 0.2146      5.0954      5.2367|
| 14:  2.0018 -  1.9531 0.36    478   56 0.1554 0.2305      4.9786      5.2509|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6627  1417   157  0.92  11.13   0.97     0.95       9610.29|
|  2:  4.6627 -  3.7196  1369   154  0.93  11.14   1.04     1.03      14045.77|
|  3:  3.7196 -  3.2550  1333   145  0.89  16.90   1.06     1.05      18914.85|
|  4:  3.2550 -  2.9599  1345   151  0.86  20.41   1.03     0.99      19063.05|
|  5:  2.9599 -  2.7491  1313   149  0.85  21.83   1.02     0.99      15261.22|
|  6:  2.7491 -  2.5879  1319   143  0.84  22.73   0.99     0.93      12398.86|
|  7:  2.5879 -  2.4589  1308   140  0.84  22.52   1.01     0.97      11353.50|
|  8:  2.4589 -  2.3523  1295   151  0.83  23.71   1.00     0.97      11207.01|
|  9:  2.3523 -  2.2621  1293   142  0.84  23.11   0.99     0.92       9696.12|
| 10:  2.2621 -  2.1842  1297   148  0.83  23.21   1.01     0.94       8576.94|
| 11:  2.1842 -  2.1161  1313   146  0.83  23.68   1.01     0.93       8483.59|
| 12:  2.1161 -  2.0558  1272   139  0.83  24.26   1.02     0.98       8129.25|
| 13:  2.0558 -  2.0018  1278   138  0.82  24.46   1.01     0.96       6547.87|
| 14:  2.0018 -  1.9531   478    56  0.87  19.99   0.98     0.94       4545.74|
|alpha:            min =        0.92 max =            1.05 mean =         0.97|
|beta:             min =     4545.74 max =        19063.05 mean =     11635.68|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           90.00 mean =        20.56|
|phase err.(test): min =        0.00 max =           89.96 mean =        19.66|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.555)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.57    105.75  17.11    None  None   None       |
|    all(noH): 2823   0      1.57    105.75  17.11    None  None   None       |
|    Sol.    : 438    0      3.92    105.75  44.92    None  None   None       |
|    Mac.    : 2385   0      1.57    102.15  12.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.573 -  11.991: 1634   |   5:    53.660 -  64.077:   97        |
|      1:    11.991 -  22.408:  579   |   6:    64.077 -  74.495:   53        |
|      2:    22.408 -  32.825:  181   |   7:    74.495 -  84.912:   20        |
|      3:    32.825 -  43.243:  129   |   8:    84.912 -  95.329:    5        |
|      4:    43.243 -  53.660:  120   |   9:    95.329 - 105.746:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


========== residual map mFobs-DFmodel: highest peaks and deepst holes =========


                           ----------peaks----------                           

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 365         
Filter by distance & map next to the model:
   mapped sites are within: 0.325 - 5.705
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 362 from: 365
   mapped sites are within: 0.708 - 5.705

peak=    7.300 closest distance to " CB  VAL A 296 " =    1.484
peak=    6.999 closest distance to " O   HOH Z 390 " =    1.242
peak=    6.851 closest distance to " O   HOH Z 268 " =    1.365
peak=    6.818 closest distance to " CB  VAL A 230 " =    1.409
peak=    6.544 closest distance to " NH1 ARG A 138 " =    1.017
peak=    6.283 closest distance to " OD1 ASP A  27 " =    1.017
peak=    6.153 closest distance to " CG  LEU A   5 " =    1.497
peak=    6.084 closest distance to " O   HOH Z 130 " =    2.044
peak=    5.893 closest distance to " NH2 ARG A  56 " =    2.254
peak=    5.869 closest distance to " CD  ARG A 138 " =    0.911
peak=    5.822 closest distance to " O   HOH Z  15 " =    1.052
peak=    5.604 closest distance to " CD1AILE A 234 " =    1.038
peak=    5.547 closest distance to " CG  ARG A 138 " =    1.126
peak=    5.496 closest distance to " O   HOH Z 350 " =    1.503
peak=    5.471 closest distance to " O   HOH Z 375 " =    1.402
peak=    5.441 closest distance to " NZ BLYS A 290 " =    1.176
peak=    5.300 closest distance to " NH2 ARG A 269 " =    0.885
peak=    5.281 closest distance to " O   HOH Z 415 " =    1.385
peak=    5.223 closest distance to " O   HOH Z 105 " =    1.338
peak=    5.130 closest distance to " NE2 GLN A  11 " =    1.398
peak=    5.092 closest distance to " O   HOH Z 381 " =    1.119
peak=    5.052 closest distance to " CG  ARG A 138 " =    0.772
peak=    5.026 closest distance to " O   HOH Z 385 " =    1.738
peak=    5.007 closest distance to " O  BHOH Z  74 " =    1.134
peak=    4.987 closest distance to " O   HOH Z 139 " =    1.746
peak=    4.944 closest distance to " O   HOH Z  69 " =    2.315
peak=    4.923 closest distance to " O   HOH Z 225 " =    1.926
peak=    4.905 closest distance to " O   HOH Z 422 " =    1.290
peak=    4.900 closest distance to " O   HOH Z  46 " =    1.342
peak=    4.894 closest distance to " O   HOH Z  65 " =    1.978
peak=    4.867 closest distance to " N   ARG A 275 " =    0.832
peak=    4.854 closest distance to " O   PRO A 198 " =    1.386
peak=    4.848 closest distance to " O   HOH Z 245 " =    1.081
peak=    4.830 closest distance to " O   HOH Z 124 " =    1.837
peak=    4.817 closest distance to " CB  LYS A 290 " =    0.960
peak=    4.806 closest distance to " N   TYR A  15 " =    1.061
peak=    4.795 closest distance to " O   HOH Z 142 " =    2.063
peak=    4.722 closest distance to " O   HOH Z  77 " =    1.185
peak=    4.702 closest distance to " O   HOH Z  24 " =    1.945
peak=    4.686 closest distance to " O   HOH Z   9 " =    1.829
peak=    4.683 closest distance to " O   HOH Z  63 " =    1.754
peak=    4.656 closest distance to " O   HOH Z 418 " =    1.518
peak=    4.639 closest distance to " O   HOH Z 403 " =    1.762
peak=    4.627 closest distance to " O   HOH Z  59 " =    1.644
peak=    4.623 closest distance to " CB  ARG A 275 " =    1.316
peak=    4.616 closest distance to " O   HOH Z 417 " =    1.931
peak=    4.600 closest distance to " O   HOH Z 127 " =    1.166
peak=    4.566 closest distance to " O   HOH Z 232 " =    2.090
peak=    4.543 closest distance to " O   HOH Z 360 " =    1.221
peak=    4.542 closest distance to " CG2 ILE A 120 " =    1.037
peak=    4.539 closest distance to " O   VAL A  72 " =    0.977
peak=    4.502 closest distance to " OD2 ASP A 253 " =    0.970
peak=    4.492 closest distance to " O   HOH Z 293 " =    1.516
peak=    4.473 closest distance to " O   HOH Z 359 " =    1.344
peak=    4.416 closest distance to " O   HOH Z  27 " =    1.139
peak=    4.394 closest distance to " CB  PRO A  54 " =    1.278
peak=    4.385 closest distance to " C   GLN A  73 " =    1.029
peak=    4.332 closest distance to " CE2 PHE A  16 " =    1.084
peak=    4.288 closest distance to " CG  PRO A 243 " =    1.173
peak=    4.269 closest distance to " O   HOH Z  43 " =    1.396
peak=    4.251 closest distance to " O   HOH Z 404 " =    1.307
peak=    4.249 closest distance to " O   HOH Z 416 " =    1.426
peak=    4.246 closest distance to " O   HOH Z 358 " =    1.508
peak=    4.238 closest distance to " O   HOH Z 214 " =    1.448
peak=    4.232 closest distance to " CB  SER A 216 " =    1.064
peak=    4.211 closest distance to " CB  VAL A 230 " =    1.236
peak=    4.202 closest distance to " O   HOH Z 425 " =    1.536
peak=    4.198 closest distance to " O   HOH Z   7 " =    1.733
peak=    4.150 closest distance to " OD1 ASN A  45 " =    1.228
peak=    4.135 closest distance to " O   HOH Z 371 " =    2.558
peak=    4.103 closest distance to " CD1 LEU A   5 " =    0.941
peak=    4.103 closest distance to " OG  SER A 276 " =    0.965
peak=    4.101 closest distance to " OD1 ASN A  69 " =    1.035
peak=    4.098 closest distance to " O   HOH Z  78 " =    1.931
peak=    4.091 closest distance to " O   HOH Z 158 " =    2.706
peak=    4.079 closest distance to " CB  ASN A 148 " =    1.332
peak=    4.060 closest distance to " CA  ASN A 284 " =    0.916
peak=    4.059 closest distance to " O   HOH Z 428 " =    1.269
peak=    4.051 closest distance to " CB  SER A   3 " =    1.454
peak=    4.038 closest distance to " O   HOH Z 366 " =    3.036
peak=    4.029 closest distance to " O   HOH Z  21 " =    1.364
peak=    4.028 closest distance to " CG2 ILE A 234 " =    0.859
peak=    4.019 closest distance to " O   HOH Z 222 " =    1.588
peak=    4.018 closest distance to " O   HOH Z  66 " =    1.314
peak=    4.016 closest distance to " N   GLN A 278 " =    0.989
peak=    4.010 closest distance to " O   HOH Z 410 " =    1.472
peak=    4.002 closest distance to " CG  ARG A 156 " =    1.235
peak=    4.001 closest distance to " O   HOH Z  53 " =    2.180
peak=    3.986 closest distance to " NE2 GLN A  73 " =    1.514
peak=    3.984 closest distance to " O   HOH Z 428 " =    1.680
peak=    3.977 closest distance to " O   HOH Z 103 " =    1.048
peak=    3.974 closest distance to " CE3 TRP A 274 " =    1.412
peak=    3.960 closest distance to " CG2AVAL A  72 " =    0.979
peak=    3.959 closest distance to " O   HOH Z 233 " =    1.574
peak=    3.955 closest distance to " OE1 GLU A   2 " =    1.941
peak=    3.952 closest distance to " O   HOH Z 112 " =    1.399
peak=    3.952 closest distance to " OD1 ASP A 286 " =    1.082
peak=    3.946 closest distance to " CA  ILE A 234 " =    1.209
peak=    3.931 closest distance to " O   HOH Z 427 " =    2.040
peak=    3.926 closest distance to " CG2 THR A 279 " =    1.085
peak=    3.918 closest distance to " O   HOH Z 126 " =    1.994
peak=    3.917 closest distance to " O   HOH Z 422 " =    2.323
peak=    3.902 closest distance to " O   HOH Z 389 " =    1.384
peak=    3.887 closest distance to " CB  TRP A 266 " =    0.930
peak=    3.872 closest distance to " CB  SER A  62 " =    1.272
peak=    3.858 closest distance to " NE2 GLN A  58 " =    5.705
peak=    3.841 closest distance to " CG2 THR A 178 " =    1.314
peak=    3.838 closest distance to " NH2AARG A 145 " =    2.212
peak=    3.834 closest distance to " CG1 VAL A 265 " =    1.022
peak=    3.817 closest distance to " NH2BARG A 145 " =    1.488
peak=    3.815 closest distance to " O   HOH Z 380 " =    2.329
peak=    3.813 closest distance to " O   ASP A 286 " =    2.371
peak=    3.808 closest distance to " O   HOH Z 331 " =    1.135
peak=    3.802 closest distance to " O   HOH Z 119 " =    1.527
peak=    3.796 closest distance to " ND2BASN A 224 " =    0.989
peak=    3.793 closest distance to " CG  PRO A 280 " =    1.025
peak=    3.788 closest distance to " N   GLY A 302 " =    1.032
peak=    3.787 closest distance to " O   HOH Z 361 " =    1.813
peak=    3.787 closest distance to " CE  MET A  93 " =    1.472
peak=    3.786 closest distance to " CG  LEU A 228 " =    0.977
peak=    3.767 closest distance to " N   GLU A   2 " =    1.379
peak=    3.757 closest distance to " O   HOH Z 342 " =    1.105
peak=    3.751 closest distance to " CA  GLN A  55 " =    1.010
peak=    3.750 closest distance to " CG  LEU A 167 " =    1.293
peak=    3.746 closest distance to " ND2 ASN A 284 " =    0.948
peak=    3.742 closest distance to " O   HOH Z 427 " =    1.069
peak=    3.741 closest distance to " CG  LEU A   5 " =    1.103
peak=    3.737 closest distance to " O   HOH Z 244 " =    1.420
peak=    3.736 closest distance to " CG1BVAL A 121 " =    2.218
peak=    3.733 closest distance to " N   CYS A 260 " =    1.240
peak=    3.731 closest distance to " CB  ALA A 292 " =    1.019
peak=    3.725 closest distance to " N   SER A  26 " =    1.080
peak=    3.725 closest distance to " CB  SER A 210 " =    1.095
peak=    3.717 closest distance to " O   HOH Z 133 " =    1.468
peak=    3.716 closest distance to " OG ASER A 258 " =    2.939
peak=    3.708 closest distance to " CB  GLN A 223 " =    1.817
peak=    3.688 closest distance to " O   HOH Z 305 " =    3.273
peak=    3.684 closest distance to " O   HOH Z 400 " =    0.862
peak=    3.684 closest distance to " CB  GLU A 277 " =    1.048
peak=    3.672 closest distance to " O   HOH Z 353 " =    1.883
peak=    3.654 closest distance to " O   HOH Z 287 " =    1.599
peak=    3.653 closest distance to " O   SER A  87 " =    2.541
peak=    3.651 closest distance to " NH2 ARG A  36 " =    1.175
peak=    3.639 closest distance to " O   HOH Z 215 " =    1.644
peak=    3.636 closest distance to " O   HOH Z 110 " =    1.768
peak=    3.624 closest distance to " N   ARG A 156 " =    1.299
peak=    3.616 closest distance to " O   HOH Z 303 " =    2.066
peak=    3.616 closest distance to " CE AMET A  47 " =    1.418
peak=    3.615 closest distance to " CA  LEU A 282 " =    1.015
peak=    3.614 closest distance to " CZ  PHE A  16 " =    0.994
peak=    3.611 closest distance to " NE1 TRP A 274 " =    1.147
peak=    3.598 closest distance to " CB  ALA A 114 " =    1.153
peak=    3.595 closest distance to " O   HOH Z 167 " =    1.151
peak=    3.592 closest distance to " CB  VAL A 202 " =    1.704
peak=    3.585 closest distance to " CG  PRO A 198 " =    1.332
peak=    3.580 closest distance to " CD2 LEU A 297 " =    0.969
peak=    3.579 closest distance to " O   HOH Z 159 " =    1.008
peak=    3.574 closest distance to " O   HOH Z 352 " =    1.538
peak=    3.573 closest distance to " CE1 PHE A  38 " =    0.826
peak=    3.563 closest distance to " C   GLN A  11 " =    1.312
peak=    3.560 closest distance to " O   ARG A 275 " =    1.063
peak=    3.557 closest distance to " O   HOH Z 146 " =    1.599
peak=    3.556 closest distance to " O   HOH Z 272 " =    1.886
peak=    3.553 closest distance to " CB  ARG A 138 " =    0.821
peak=    3.553 closest distance to " CG2 VAL A 232 " =    1.302
peak=    3.551 closest distance to " CD  ARG A  66 " =    2.299
peak=    3.542 closest distance to " N   GLU A 277 " =    0.708
peak=    3.540 closest distance to " O   HOH Z  68 " =    2.055
peak=    3.539 closest distance to " CG2 ILE A  20 " =    1.249
peak=    3.526 closest distance to " O   HOH Z 303 " =    1.245
peak=    3.525 closest distance to " O   HOH Z  51 " =    1.633
peak=    3.525 closest distance to " CG2 THR A 221 " =    1.366
peak=    3.516 closest distance to " O   ASN A 301 " =    2.044
peak=    3.515 closest distance to " CE  LYS A  48 " =    1.055
peak=    3.515 closest distance to " O   HOH Z  39 " =    1.632
peak=    3.513 closest distance to " CZ AARG A 102 " =    2.033
peak=    3.512 closest distance to " CB  GLN A  73 " =    1.123
peak=    3.509 closest distance to " O   HOH Z 205 " =    1.365
peak=    3.506 closest distance to " O   HOH Z  88 " =    3.716
peak=    3.503 closest distance to " CB  TRP A 179 " =    1.427
peak=    3.503 closest distance to " CB  ALA A  10 " =    1.082
peak=    3.502 closest distance to " O   HOH Z 172 " =    1.777
peak=    3.502 closest distance to " CE1 TYR A  68 " =    1.271
peak=    3.500 closest distance to " O   HOH Z 392 " =    1.696
peak=    3.499 closest distance to " N   VAL A 296 " =    1.773
peak=    3.496 closest distance to " N   ASN A  74 " =    0.874
peak=    3.494 closest distance to " O   HOH Z 423 " =    2.020
peak=    3.493 closest distance to " O   HOH Z 258 " =    1.247
peak=    3.491 closest distance to " O   HOH Z 426 " =    1.203
peak=    3.491 closest distance to " O   HOH Z  61 " =    2.091
peak=    3.490 closest distance to " O   HOH Z 153 " =    3.458
peak=    3.485 closest distance to " NH2 ARG A 138 " =    1.288
peak=    3.485 closest distance to " CB  PRO A  90 " =    1.316
peak=    3.480 closest distance to " O   HOH Z  54 " =    1.129
peak=    3.463 closest distance to " O   HOH Z 211 " =    1.364
peak=    3.462 closest distance to " NZ  LYS A  48 " =    2.334
peak=    3.451 closest distance to " N   GLN A  73 " =    1.336
peak=    3.446 closest distance to " NE AARG A 275 " =    1.855
peak=    3.446 closest distance to " CD2 LEU A 228 " =    1.211
peak=    3.445 closest distance to " O   HOH Z 405 " =    1.873
peak=    3.444 closest distance to " O   HOH Z 298 " =    1.743
peak=    3.442 closest distance to " O   HOH Z  11 " =    1.202
peak=    3.439 closest distance to " O   HOH Z 371 " =    3.032
peak=    3.438 closest distance to " CB  ASN A 187 " =    1.087
peak=    3.435 closest distance to " CD  ARG A 139 " =    1.337
peak=    3.431 closest distance to " CZ3 TRP A  70 " =    0.982
peak=    3.428 closest distance to " CB  LEU A 300 " =    0.846
peak=    3.426 closest distance to " O   HOH Z 279 " =    2.654
peak=    3.425 closest distance to " OE1 GLN A  73 " =    2.336
peak=    3.423 closest distance to " CG  ASP A 140 " =    0.967
peak=    3.417 closest distance to " OG  SER A  62 " =    3.057
peak=    3.413 closest distance to " O   HOH Z 197 " =    2.149
peak=    3.411 closest distance to " OD2 ASP A 286 " =    2.208
peak=    3.410 closest distance to " NH1 ARG A  79 " =    0.963
peak=    3.408 closest distance to " O   HOH Z  95 " =    1.267
peak=    3.406 closest distance to " O   SER A 273 " =    0.788
peak=    3.402 closest distance to " CB  ASP A 124 " =    1.163
peak=    3.399 closest distance to " CA  GLY A 136 " =    1.046
peak=    3.396 closest distance to " O   GLY A 302 " =    1.570
peak=    3.395 closest distance to " O   HOH Z 219 " =    2.203
peak=    3.394 closest distance to " CD2 LEU A 167 " =    1.341
peak=    3.394 closest distance to " O   HOH Z 414 " =    1.876
peak=    3.390 closest distance to " CA  ASN A 127 " =    1.208
peak=    3.388 closest distance to " CG1 ILE A  33 " =    1.437
peak=    3.387 closest distance to " CB  ALA A   8 " =    0.999
peak=    3.379 closest distance to " O   HOH Z 236 " =    1.649
peak=    3.379 closest distance to " O   HOH Z 125 " =    1.827
peak=    3.377 closest distance to " CG2 ILE A 239 " =    1.554
peak=    3.376 closest distance to " O   HOH Z 412 " =    2.705
peak=    3.372 closest distance to " O   HOH Z 154 " =    1.839
peak=    3.368 closest distance to " O   HOH Z 258 " =    2.690
peak=    3.365 closest distance to " CG2 THR A 294 " =    1.170
peak=    3.363 closest distance to " CA  PHE A 283 " =    1.413
peak=    3.362 closest distance to " O   HOH Z 424 " =    2.167
peak=    3.361 closest distance to " CB  ALA A 256 " =    0.875
peak=    3.358 closest distance to " O   HOH Z  52 " =    1.132
peak=    3.357 closest distance to " CB  SER A  63 " =    1.372
peak=    3.354 closest distance to " CA  GLY A 287 " =    1.262
peak=    3.353 closest distance to " NH1AARG A 275 " =    1.199
peak=    3.351 closest distance to " OG  SER A  26 " =    1.427
peak=    3.346 closest distance to " O   HOH Z 185 " =    1.518
peak=    3.345 closest distance to " C   VAL A 153 " =    1.055
peak=    3.345 closest distance to " O   HOH Z 137 " =    1.664
peak=    3.342 closest distance to " CB  ALA A 114 " =    1.501
peak=    3.341 closest distance to " O   HOH Z 362 " =    1.690
peak=    3.340 closest distance to " CA  ALA A 158 " =    1.207
peak=    3.336 closest distance to " CD1 LEU A 281 " =    1.106
peak=    3.336 closest distance to " O   ALA A  10 " =    1.205
peak=    3.335 closest distance to " NE  ARG A 269 " =    1.248
peak=    3.334 closest distance to " O   HOH Z  91 " =    1.120
peak=    3.330 closest distance to " O   HOH Z 313 " =    1.658
peak=    3.329 closest distance to " O   HOH Z 368 " =    3.092
peak=    3.328 closest distance to " O   HOH Z 257 " =    1.990
peak=    3.327 closest distance to " OD1 ASP A 298 " =    2.469
peak=    3.325 closest distance to " O   HOH Z 123 " =    1.342
peak=    3.324 closest distance to " OG BSER A 258 " =    0.999
peak=    3.324 closest distance to " CZ3 TRP A 266 " =    1.250
peak=    3.324 closest distance to " CB  ASN A  74 " =    1.250
peak=    3.317 closest distance to " O   HOH Z 423 " =    2.079
peak=    3.317 closest distance to " O   ASN A 142 " =    1.151
peak=    3.317 closest distance to " CG1 VAL A 153 " =    1.090
peak=    3.312 closest distance to " CA  ARG A 195 " =    1.285
peak=    3.311 closest distance to " O   HOH Z 262 " =    2.362
peak=    3.310 closest distance to " O   HOH Z 204 " =    1.262
peak=    3.308 closest distance to " CA  ALA A  21 " =    1.093
peak=    3.307 closest distance to " CB  ASP A 140 " =    1.302
peak=    3.305 closest distance to " CG  PRO A  54 " =    1.441
peak=    3.304 closest distance to " O   HOH Z 217 " =    2.843
peak=    3.300 closest distance to " O   HOH Z 383 " =    0.986
peak=    3.297 closest distance to " ND2 ASN A 249 " =    0.750
peak=    3.296 closest distance to " O   HOH Z   1 " =    2.016
peak=    3.290 closest distance to " O   HOH Z 115 " =    1.740
peak=    3.287 closest distance to " CA  ALA A 160 " =    1.161
peak=    3.279 closest distance to " OD1 ASP A 200 " =    1.520
peak=    3.273 closest distance to " CD1 PHE A 283 " =    1.110
peak=    3.264 closest distance to " CB  ARG A  79 " =    0.933
peak=    3.264 closest distance to " N   PHE A 130 " =    1.308
peak=    3.262 closest distance to " O   HOH Z 143 " =    1.552
peak=    3.261 closest distance to " O   HOH Z 201 " =    1.407
peak=    3.251 closest distance to " O   HOH Z 238 " =    1.256
peak=    3.247 closest distance to " OE2 GLU A  53 " =    2.073
peak=    3.244 closest distance to " O   HOH Z  59 " =    1.822
peak=    3.244 closest distance to " N   LYS A  76 " =    1.342
peak=    3.239 closest distance to " O   HOH Z 371 " =    2.258
peak=    3.239 closest distance to " CA  LEU A 222 " =    1.155
peak=    3.238 closest distance to " ND1 HIS A  81 " =    1.476
peak=    3.238 closest distance to " CB  GLU A 128 " =    0.985
peak=    3.237 closest distance to " OG1 THR A 157 " =    1.142
peak=    3.237 closest distance to " O   HOH Z  75 " =    1.651
peak=    3.232 closest distance to " CA  ALA A 299 " =    0.936
peak=    3.231 closest distance to " CD2 LEU A 101 " =    1.213
peak=    3.231 closest distance to " CA  ASN A 285 " =    0.999
peak=    3.228 closest distance to " NZ  LYS A 117 " =    3.453
peak=    3.228 closest distance to " O   HOH Z 113 " =    1.801
peak=    3.225 closest distance to " CA  ARG A 159 " =    1.273
peak=    3.220 closest distance to " OG  SER A  32 " =    1.057
peak=    3.220 closest distance to " CB  SER A 276 " =    1.238
peak=    3.220 closest distance to " O   HOH Z 287 " =    2.504
peak=    3.219 closest distance to " O   HOH Z 344 " =    1.205
peak=    3.218 closest distance to " CA  ARG A  36 " =    1.132
peak=    3.217 closest distance to " O   HOH Z  92 " =    1.305
peak=    3.215 closest distance to " N   ASN A 127 " =    1.549
peak=    3.213 closest distance to " N   SER A  97 " =    0.829
peak=    3.211 closest distance to " O   HOH Z 196 " =    1.319
peak=    3.211 closest distance to " CG  GLN A  58 " =    1.092
peak=    3.211 closest distance to " O   ASP A 124 " =    1.029
peak=    3.207 closest distance to " O   HOH Z 158 " =    2.828
peak=    3.205 closest distance to " O   ALA A 244 " =    0.975
peak=    3.203 closest distance to " OD1 ASP A 272 " =    0.855
peak=    3.203 closest distance to " O   ILE A  20 " =    1.841
peak=    3.201 closest distance to " O   HOH Z  28 " =    1.530
peak=    3.198 closest distance to " CB  ALA A 244 " =    1.008
peak=    3.197 closest distance to " NZ  LYS A 117 " =    0.995
peak=    3.195 closest distance to " CA  ASP A 124 " =    0.877
peak=    3.192 closest distance to " O   HOH Z 178 " =    1.246
peak=    3.188 closest distance to " O   HOH Z 154 " =    2.155
peak=    3.182 closest distance to " C   ASN A 209 " =    1.365
peak=    3.177 closest distance to " O   THR A 220 " =    1.853
peak=    3.177 closest distance to " O   HOH Z 344 " =    2.925
peak=    3.174 closest distance to " CA  ALA A 184 " =    2.038
peak=    3.173 closest distance to " CB  ASN A 110 " =    1.039
peak=    3.171 closest distance to " CB  PHE A 204 " =    1.153
peak=    3.169 closest distance to " O   HOH Z 118 " =    2.549
peak=    3.168 closest distance to " N   VAL A  72 " =    0.867
peak=    3.162 closest distance to " OE1 GLN A  77 " =    1.296
peak=    3.162 closest distance to " N   ALA A   1 " =    2.811
peak=    3.162 closest distance to " O   HOH Z 343 " =    2.865
peak=    3.159 closest distance to " NH2AARG A 145 " =    1.031
peak=    3.158 closest distance to " N   GLY A 287 " =    0.860
peak=    3.158 closest distance to " O   ARG A  14 " =    0.965
peak=    3.148 closest distance to " O   HOH Z 179 " =    1.122
peak=    3.147 closest distance to " CB  ALA A 233 " =    1.136
peak=    3.143 closest distance to " CB  TRP A  85 " =    1.675
peak=    3.142 closest distance to " O   HOH Z 368 " =    1.833
peak=    3.142 closest distance to " O   HOH Z 116 " =    2.086
peak=    3.134 closest distance to " O   HOH Z   6 " =    1.783
peak=    3.130 closest distance to " O   HOH Z  47 " =    1.618
peak=    3.128 closest distance to " O   THR A  29 " =    1.051
peak=    3.125 closest distance to " CG  ASN A 252 " =    1.367
peak=    3.123 closest distance to " CD2 LEU A 143 " =    1.400
peak=    3.119 closest distance to " O   HOH Z  89 " =    1.707
peak=    3.118 closest distance to " CZ3 TRP A 123 " =    1.753
peak=    3.111 closest distance to " CB  VAL A 265 " =    1.373
peak=    3.103 closest distance to " O   HOH Z 193 " =    1.806
peak=    3.101 closest distance to " NE2 GLN A 144 " =    1.881
peak=    3.100 closest distance to " CG2 VAL A 202 " =    1.285
peak=    3.096 closest distance to " CD2 LEU A 300 " =    1.240
peak=    3.096 closest distance to " CA  MET A  93 " =    1.430
peak=    3.094 closest distance to " N   TRP A  85 " =    0.958
peak=    3.093 closest distance to " O   HOH Z 223 " =    1.167
peak=    3.086 closest distance to " O   HOH Z  49 " =    2.786
peak=    3.083 closest distance to " O   HOH Z 364 " =    1.364
peak=    3.082 closest distance to " NE BARG A 275 " =    1.241
peak=    3.077 closest distance to " CD1 ILE A  33 " =    1.891
peak=    3.064 closest distance to " N   THR A  42 " =    1.232
peak=    3.064 closest distance to " O   HOH Z 438 " =    2.124
peak=    3.061 closest distance to " CB  ALA A 248 " =    1.595
peak=    3.051 closest distance to " O   HOH Z 329 " =    4.021
peak=    3.048 closest distance to " O   HOH Z 132 " =    1.056
peak=    3.046 closest distance to " CA  MET A  47 " =    1.289
peak=    2.987 closest distance to " N   GLN A 278 " =    1.293
peak=    2.973 closest distance to " OD1 ASN A 170 " =    1.673

                           ----------holes----------                           

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 209         
Filter by distance & map next to the model:
   mapped sites are within: 0.707 - 5.446
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 209 from: 209
   mapped sites are within: 0.707 - 5.446

peak=   -6.160 closest distance to " CD  ARG A 138 " =    1.061
peak=   -4.464 closest distance to " OG  SER A  97 " =    2.258
peak=   -4.390 closest distance to " O   ASP A 191 " =    1.832
peak=   -4.306 closest distance to " O   HOH Z 242 " =    1.533
peak=   -4.131 closest distance to " CG1AVAL A  72 " =    2.132
peak=   -4.069 closest distance to " O   HOH Z 300 " =    0.937
peak=   -4.051 closest distance to " O   HOH Z 163 " =    1.916
peak=   -4.027 closest distance to " C   SER A 276 " =    1.264
peak=   -4.012 closest distance to " CG2 VAL A 230 " =    0.904
peak=   -3.991 closest distance to " CD  ARG A  14 " =    2.970
peak=   -3.984 closest distance to " CA  GLY A 203 " =    2.484
peak=   -3.975 closest distance to " N   ARG A 275 " =    0.733
peak=   -3.965 closest distance to " N   GLN A  11 " =    0.949
peak=   -3.962 closest distance to " CG  ASN A 284 " =    1.217
peak=   -3.942 closest distance to " CA  GLY A 133 " =    1.961
peak=   -3.922 closest distance to " O   PRO A 198 " =    1.223
peak=   -3.920 closest distance to " O   GLN A  11 " =    1.474
peak=   -3.918 closest distance to " CD  GLU A 277 " =    2.292
peak=   -3.862 closest distance to " CA  GLY A  35 " =    1.798
peak=   -3.841 closest distance to " CG2AVAL A  41 " =    2.704
peak=   -3.821 closest distance to " CE2 TYR A  30 " =    2.651
peak=   -3.809 closest distance to " O   HOH Z 131 " =    3.766
peak=   -3.807 closest distance to " O   ALA A  51 " =    1.273
peak=   -3.791 closest distance to " OG  SER A 276 " =    0.849
peak=   -3.786 closest distance to " O   ALA A  10 " =    1.439
peak=   -3.782 closest distance to " CG  PRO A 163 " =    2.505
peak=   -3.780 closest distance to " CG  TRP A 266 " =    1.677
peak=   -3.772 closest distance to " O   HOH Z 385 " =    1.068
peak=   -3.761 closest distance to " CE2 PHE A 218 " =    2.382
peak=   -3.756 closest distance to " O   SER A 245 " =    1.275
peak=   -3.753 closest distance to " CG  MET A 105 " =    0.903
peak=   -3.752 closest distance to " O   ALA A  84 " =    1.558
peak=   -3.752 closest distance to " O   CYS A 260 " =    1.285
peak=   -3.751 closest distance to " CG2 ILE A 120 " =    1.341
peak=   -3.744 closest distance to " CD  GLN A  77 " =    1.058
peak=   -3.744 closest distance to " CD2 LEU A 297 " =    1.129
peak=   -3.743 closest distance to " OG BSER A 134 " =    1.624
peak=   -3.723 closest distance to " O   HOH Z 286 " =    1.507
peak=   -3.718 closest distance to " OD2 ASP A 253 " =    0.937
peak=   -3.716 closest distance to " O   LYS A  76 " =    1.125
peak=   -3.714 closest distance to " N   THR A 157 " =    1.532
peak=   -3.704 closest distance to " O   ARG A 275 " =    0.707
peak=   -3.666 closest distance to " CA  LYS A 290 " =    1.014
peak=   -3.649 closest distance to " CG  PRO A 213 " =    2.087
peak=   -3.646 closest distance to " O   HOH Z 428 " =    1.366
peak=   -3.634 closest distance to " CG BLYS A 290 " =    0.933
peak=   -3.615 closest distance to " OG  SER A 245 " =    1.924
peak=   -3.611 closest distance to " OD2 ASP A 272 " =    1.285
peak=   -3.598 closest distance to " OG BSER A  12 " =    1.229
peak=   -3.597 closest distance to " O   HOH Z 389 " =    2.504
peak=   -3.583 closest distance to " O   HOH Z 368 " =    1.700
peak=   -3.572 closest distance to " C   HIS A 108 " =    1.302
peak=   -3.566 closest distance to " CD2 TYR A 116 " =    2.279
peak=   -3.541 closest distance to " O   SER A 273 " =    0.983
peak=   -3.537 closest distance to " O   VAL A  72 " =    0.930
peak=   -3.530 closest distance to " O   HOH Z 275 " =    1.684
peak=   -3.526 closest distance to " CA  GLN A  55 " =    1.228
peak=   -3.518 closest distance to " O   HOH Z  60 " =    1.765
peak=   -3.512 closest distance to " CA  ASN A 127 " =    1.219
peak=   -3.511 closest distance to " O   HOH Z 359 " =    1.655
peak=   -3.509 closest distance to " CA  TYR A  68 " =    1.135
peak=   -3.509 closest distance to " CB  PHE A 130 " =    0.998
peak=   -3.505 closest distance to " NE1 TRP A 179 " =    1.219
peak=   -3.499 closest distance to " OD1 ASP A  27 " =    0.814
peak=   -3.488 closest distance to " O   LEU A 222 " =    1.561
peak=   -3.482 closest distance to " O   HOH Z 435 " =    2.360
peak=   -3.481 closest distance to " O   HOH Z 186 " =    1.411
peak=   -3.480 closest distance to " CB  ASP A  27 " =    2.419
peak=   -3.479 closest distance to " CA  HIS A  86 " =    2.093
peak=   -3.478 closest distance to " CB  ALA A  10 " =    2.045
peak=   -3.477 closest distance to " O   HOH Z 126 " =    1.758
peak=   -3.476 closest distance to " O   LEU A 101 " =    1.119
peak=   -3.475 closest distance to " O   TRP A  92 " =    1.581
peak=   -3.472 closest distance to " ND2 ASN A 252 " =    2.203
peak=   -3.471 closest distance to " O   HOH Z 409 " =    1.814
peak=   -3.467 closest distance to " O   HOH Z 185 " =    1.840
peak=   -3.464 closest distance to " CB  ALA A   9 " =    2.582
peak=   -3.462 closest distance to " O   ILE A  49 " =    1.587
peak=   -3.458 closest distance to " O   HOH Z 207 " =    2.148
peak=   -3.456 closest distance to " O   ASN A 301 " =    1.223
peak=   -3.448 closest distance to " O   HOH Z 359 " =    3.329
peak=   -3.447 closest distance to " CG  GLU A  44 " =    1.202
peak=   -3.447 closest distance to " C   GLU A   2 " =    1.871
peak=   -3.442 closest distance to " O   HOH Z 336 " =    5.115
peak=   -3.441 closest distance to " CA  GLY A  57 " =    2.171
peak=   -3.441 closest distance to " N   VAL A 125 " =    1.187
peak=   -3.438 closest distance to " CB  TRP A 274 " =    2.749
peak=   -3.438 closest distance to " O   PHE A 218 " =    1.605
peak=   -3.434 closest distance to " O   SER A 271 " =    1.793
peak=   -3.434 closest distance to " O   HOH Z  51 " =    0.737
peak=   -3.428 closest distance to " O   GLY A 136 " =    1.569
peak=   -3.424 closest distance to " CD2 TYR A 293 " =    1.805
peak=   -3.414 closest distance to " OD1 ASP A 107 " =    1.007
peak=   -3.412 closest distance to " O   HOH Z 390 " =    2.507
peak=   -3.412 closest distance to " OE2 GLU A 152 " =    1.014
peak=   -3.410 closest distance to " CB  PHE A 283 " =    2.442
peak=   -3.404 closest distance to " O   HOH Z 103 " =    0.744
peak=   -3.404 closest distance to " O   HOH Z 111 " =    2.105
peak=   -3.404 closest distance to " O   TRP A 179 " =    1.654
peak=   -3.400 closest distance to " CG  ASP A  50 " =    0.820
peak=   -3.397 closest distance to " O   HOH Z 313 " =    0.846
peak=   -3.397 closest distance to " CG  PRO A 243 " =    1.757
peak=   -3.388 closest distance to " O   HOH Z 135 " =    1.312
peak=   -3.382 closest distance to " O   HOH Z  24 " =    1.085
peak=   -3.379 closest distance to " O   HOH Z 216 " =    1.613
peak=   -3.378 closest distance to " CD2 LEU A 237 " =    2.114
peak=   -3.376 closest distance to " O   HOH Z 381 " =    1.086
peak=   -3.376 closest distance to " O   HOH Z 348 " =    2.112
peak=   -3.375 closest distance to " O   HOH Z 377 " =    1.366
peak=   -3.372 closest distance to " O   HOH Z 266 " =    4.793
peak=   -3.371 closest distance to " N   ALA A 244 " =    0.990
peak=   -3.366 closest distance to " CZ  ARG A  66 " =    2.033
peak=   -3.355 closest distance to " O   HOH Z 174 " =    2.649
peak=   -3.354 closest distance to " O   HOH Z 412 " =    5.446
peak=   -3.352 closest distance to " CD1 ILE A  33 " =    2.097
peak=   -3.350 closest distance to " CA  GLY A  57 " =    2.235
peak=   -3.350 closest distance to " O   HOH Z  52 " =    2.176
peak=   -3.349 closest distance to " O   HOH Z 352 " =    1.715
peak=   -3.348 closest distance to " O   HOH Z 394 " =    1.202
peak=   -3.346 closest distance to " OD1 ASN A 249 " =    1.584
peak=   -3.341 closest distance to " OE1 GLU A  37 " =    1.235
peak=   -3.340 closest distance to " O   TYR A  30 " =    1.579
peak=   -3.339 closest distance to " OG ASER A 134 " =    0.994
peak=   -3.336 closest distance to " O   HOH Z 420 " =    4.203
peak=   -3.333 closest distance to " NE2 GLN A 194 " =    1.998
peak=   -3.332 closest distance to " CG  ASP A 140 " =    1.111
peak=   -3.324 closest distance to " O   HOH Z  54 " =    1.368
peak=   -3.323 closest distance to " O   HOH Z  54 " =    0.953
peak=   -3.318 closest distance to " CG  HIS A 108 " =    1.090
peak=   -3.312 closest distance to " O   HOH Z 132 " =    1.116
peak=   -3.307 closest distance to " O   THR A 178 " =    0.930
peak=   -3.306 closest distance to " O   HOH Z 422 " =    3.582
peak=   -3.292 closest distance to " O   HOH Z  39 " =    0.921
peak=   -3.292 closest distance to " OE1 GLN A 183 " =    1.529
peak=   -3.290 closest distance to " ND2 ASN A 173 " =    1.397
peak=   -3.289 closest distance to " NE2 GLN A  11 " =    1.362
peak=   -3.288 closest distance to " NE2 GLN A 223 " =    1.520
peak=   -3.283 closest distance to " OG1 THR A 178 " =    1.139
peak=   -3.282 closest distance to " CG  TRP A  85 " =    1.197
peak=   -3.279 closest distance to " CB  ALA A 248 " =    2.060
peak=   -3.276 closest distance to " O   GLN A 240 " =    1.618
peak=   -3.274 closest distance to " O   PHE A 208 " =    1.859
peak=   -3.273 closest distance to " O   HOH Z  28 " =    1.416
peak=   -3.268 closest distance to " O   HOH Z  75 " =    1.714
peak=   -3.265 closest distance to " CG  GLN A  73 " =    1.217
peak=   -3.262 closest distance to " O   ILE A 106 " =    2.147
peak=   -3.259 closest distance to " CB  VAL A 125 " =    1.640
peak=   -3.256 closest distance to " NE1 TRP A 177 " =    1.705
peak=   -3.252 closest distance to " O   HOH Z 331 " =    1.005
peak=   -3.238 closest distance to " OG  SER A   3 " =    1.402
peak=   -3.234 closest distance to " CB  VAL A 296 " =    1.158
peak=   -3.227 closest distance to " N   GLN A  77 " =    1.129
peak=   -3.221 closest distance to " O   HOH Z 102 " =    1.789
peak=   -3.218 closest distance to " CA  MET A 113 " =    1.093
peak=   -3.218 closest distance to " CG1 VAL A 125 " =    2.133
peak=   -3.217 closest distance to " O   HOH Z 222 " =    4.556
peak=   -3.215 closest distance to " ND2 ASN A 209 " =    1.654
peak=   -3.202 closest distance to " N   LYS A 289 " =    1.090
peak=   -3.202 closest distance to " OE1 GLN A  58 " =    5.274
peak=   -3.201 closest distance to " O   HOH Z 385 " =    2.001
peak=   -3.197 closest distance to " O   GLU A 277 " =    1.943
peak=   -3.194 closest distance to " CZ  ARG A  36 " =    1.791
peak=   -3.188 closest distance to " NH2AARG A 275 " =    5.188
peak=   -3.186 closest distance to " N   ALA A   1 " =    1.063
peak=   -3.178 closest distance to " O   HOH Z 268 " =    1.161
peak=   -3.172 closest distance to " CG  GLU A 277 " =    1.244
peak=   -3.171 closest distance to " CB  ASN A 285 " =    2.131
peak=   -3.167 closest distance to " NE  ARG A  79 " =    0.950
peak=   -3.166 closest distance to " N   THR A 235 " =    1.009
peak=   -3.160 closest distance to " O   HOH Z 350 " =    1.823
peak=   -3.160 closest distance to " O   HOH Z 231 " =    0.847
peak=   -3.159 closest distance to " O   HOH Z 205 " =    1.419
peak=   -3.157 closest distance to " CD2 LEU A   5 " =    0.954
peak=   -3.154 closest distance to " O   HOH Z  15 " =    1.177
peak=   -3.153 closest distance to " CA  GLY A 302 " =    3.363
peak=   -3.153 closest distance to " NH2 ARG A  56 " =    1.223
peak=   -3.151 closest distance to " CG2 VAL A  78 " =    2.544
peak=   -3.149 closest distance to " OG  SER A  63 " =    1.578
peak=   -3.147 closest distance to " O   HOH Z 201 " =    1.756
peak=   -3.144 closest distance to " O   HOH Z  52 " =    0.897
peak=   -3.144 closest distance to " CE3 TRP A 274 " =    2.099
peak=   -3.143 closest distance to " N   GLY A 262 " =    1.280
peak=   -3.142 closest distance to " CA  ASN A 110 " =    1.056
peak=   -3.140 closest distance to " O   HOH Z  67 " =    2.956
peak=   -3.139 closest distance to " C   ILE A 239 " =    1.737
peak=   -3.137 closest distance to " CB  CYS A 201 " =    1.313
peak=   -3.136 closest distance to " O   HOH Z 308 " =    1.567
peak=   -3.134 closest distance to " O   ARG A 145 " =    1.503
peak=   -3.128 closest distance to " N   VAL A 189 " =    1.745
peak=   -3.126 closest distance to " C   PRO A  54 " =    1.626
peak=   -3.124 closest distance to " CZ3 TRP A 123 " =    1.710
peak=   -3.124 closest distance to " C   PHE A 155 " =    0.715
peak=   -3.121 closest distance to " O   HOH Z 416 " =    1.103
peak=   -3.112 closest distance to " CD  LYS A 166 " =    2.636
peak=   -3.111 closest distance to " O   HOH Z 335 " =    1.213
peak=   -3.108 closest distance to " CD2 PHE A  61 " =    1.497
peak=   -3.107 closest distance to " O   HOH Z 431 " =    1.669
peak=   -3.104 closest distance to " C   ASP A 124 " =    2.163
peak=   -3.103 closest distance to " OE2 GLU A 152 " =    2.174
peak=   -3.103 closest distance to " CB  SER A 276 " =    1.850
peak=   -3.100 closest distance to " O   HOH Z 393 " =    3.026
peak=   -3.095 closest distance to " O   HOH Z  34 " =    2.084
peak=   -3.092 closest distance to " O   HOH Z  30 " =    0.768
peak=   -3.092 closest distance to " CA  ASN A 142 " =    2.059
peak=   -3.086 closest distance to " O   SER A  22 " =    1.131
peak=   -3.080 closest distance to " CG2AVAL A 121 " =    1.980
peak=   -3.074 closest distance to " O   HOH Z 159 " =    0.971
peak=   -3.067 closest distance to " CB  PRO A 243 " =    2.555
peak=   -3.049 closest distance to " CB  ASN A 249 " =    1.406

================= overall refinement statistics: step by step =================

****************** REFINEMENT STATISTICS STEP BY STEP ******************
leading digit, like 1_, means number of macro-cycle                     
0    : statistics at the very beginning when nothing is done yet        
1_bss: bulk solvent correction and/or (anisotropic) scaling             
1_xyz: refinement of coordinates                                        
1_adp: refinement of ADPs (Atomic Displacement Parameters)              
1_occ: refinement of individual occupancies                             
------------------------------------------------------------------------
 R-factors, x-ray target values and norm of gradient of x-ray target
 stage     r-work r-free  xray_target_w  xray_target_t
   0    :  0.4895 0.4858   6.296128e+00   6.284399e+00
   1_bss:  0.4806 0.4734   6.292052e+00   6.276543e+00
   1_xyz:  0.4152 0.4407   6.219904e+00   6.247663e+00
   1_adp:  0.3745 0.4378   6.173478e+00   6.245377e+00
   1_occ:  0.3740 0.4383   6.173161e+00   6.246224e+00
   2_bss:  0.3727 0.4347   6.174400e+00   6.245516e+00
   2_xyz:  0.3238 0.4018   6.064196e+00   6.189373e+00
   2_adp:  0.3089 0.3927   6.037026e+00   6.171179e+00
   2_occ:  0.3087 0.3932   6.037156e+00   6.171430e+00
   3_bss:  0.3087 0.3903   6.036679e+00   6.170081e+00
   3_xyz:  0.2674 0.3392   5.910927e+00   6.067066e+00
   3_adp:  0.2452 0.3337   5.865560e+00   6.052571e+00
   3_occ:  0.2450 0.3337   5.865404e+00   6.052879e+00
   4_bss:  0.2443 0.3340   5.864456e+00   6.052302e+00
   4_xyz:  0.2100 0.2874   5.718166e+00   5.927637e+00
   4_adp:  0.1946 0.2620   5.642309e+00   5.853670e+00
   4_occ:  0.1943 0.2617   5.641492e+00   5.852862e+00
   5_bss:  0.1945 0.2617   5.641791e+00   5.852411e+00
   5_xyz:  0.1614 0.2231   5.475773e+00   5.709983e+00
   5_adp:  0.1518 0.2133   5.427213e+00   5.670390e+00
   5_occ:  0.1517 0.2133   5.426740e+00   5.669868e+00
   5_bss:  0.1520 0.2132   5.425897e+00   5.669189e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.386  20.001   5.990   9.594   7.518   0.000   0.000   0.000
   1_xyz:  0.386  20.001   5.990   9.594   7.518   0.000   0.000   0.000
   1_adp:  0.386  20.001   5.990   9.594   7.518   0.000   0.000   0.000
   1_occ:  0.386  20.001   5.990   9.594   7.518   0.000   0.000   0.000
   2_bss:  0.372  43.696   3.346   6.001   4.543   0.000   0.000   0.000
   2_xyz:  0.372  43.696   3.346   6.001   4.543   0.000   0.000   0.000
   2_adp:  0.372  43.696   3.346   6.001   4.543   0.000   0.000   0.000
   2_occ:  0.372  43.696   3.346   6.001   4.543   0.000   0.000   0.000
   3_bss:  0.362  58.940   2.346   3.462   3.432   0.000   0.000   0.000
   3_xyz:  0.362  58.940   2.346   3.462   3.432   0.000   0.000   0.000
   3_adp:  0.362  58.940   2.346   3.462   3.432   0.000   0.000   0.000
   3_occ:  0.362  58.940   2.346   3.462   3.432   0.000   0.000   0.000
   4_bss:  0.345  58.940   1.523   2.135   2.785   0.000   0.000   0.000
   4_xyz:  0.345  58.940   1.523   2.135   2.785   0.000   0.000   0.000
   4_adp:  0.345  58.940   1.523   2.135   2.785   0.000   0.000   0.000
   4_occ:  0.345  58.940   1.523   2.135   2.785   0.000   0.000   0.000
   5_bss:  0.332  53.199   1.261   1.363   2.687   0.000   0.000   0.000
   5_xyz:  0.332  53.199   1.261   1.363   2.687   0.000   0.000   0.000
   5_adp:  0.332  53.199   1.261   1.363   2.687   0.000   0.000   0.000
   5_occ:  0.332  53.199   1.261   1.363   2.687   0.000   0.000   0.000
   5_bss:  0.325  54.772  -0.457  -0.562   1.019   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  61.313 0.3768  0.4523    77004.127
   1_bss:  60.213 0.3902  0.5843    74035.867
   1_xyz:  53.780 0.4722  0.6950    62914.672
   1_adp:  53.237 0.4788  0.7605    62220.154
   1_occ:  53.347 0.4774  0.7569    62495.060
   2_bss:  53.053 0.4810  0.6882    61953.212
   2_xyz:  45.895 0.5702  0.8152    48966.842
   2_adp:  43.896 0.5951  0.8574    45832.241
   2_occ:  43.941 0.5946  0.8563    45898.293
   3_bss:  43.637 0.5981  0.8149    45333.744
   3_xyz:  35.833 0.6915  0.9231    32237.568
   3_adp:  34.794 0.7036  0.9314    30858.838
   3_occ:  34.813 0.7034  0.9308    30860.409
   4_bss:  34.778 0.7038  0.9008    30823.371
   4_xyz:  29.404 0.7634  0.9521    21748.099
   4_adp:  25.981 0.8011  0.9648    17907.257
   4_occ:  25.945 0.8015  0.9645    17857.146
   5_bss:  25.930 0.8016  0.9513    17833.107
   5_xyz:  21.736 0.8442  0.9817    12812.776
   5_adp:  20.516 0.8566  0.9778    11703.449
   5_occ:  20.501 0.8567  0.9775    11679.634
   5_bss:  20.473 0.8569  0.9701    11635.702
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3207e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3207e+01
   1_xyz:   1.684  0.013  0.105 18.331  0.006  4.105   1.4380e-01
   1_adp:   1.684  0.013  0.105 18.331  0.006  4.105   1.4380e-01
   1_occ:   1.684  0.013  0.105 18.331  0.006  4.105   1.4380e-01
   2_bss:   1.684  0.013  0.105 18.331  0.006  4.105   1.4380e-01
   2_xyz:   1.228  0.009  0.083 16.531  0.005  4.104   1.0012e-01
   2_adp:   1.228  0.009  0.083 16.531  0.005  4.104   1.0012e-01
   2_occ:   1.228  0.009  0.083 16.531  0.005  4.104   1.0012e-01
   3_bss:   1.228  0.009  0.083 16.531  0.005  4.104   1.0012e-01
   3_xyz:   1.163  0.008  0.081 15.804  0.004  4.117   7.6610e-02
   3_adp:   1.163  0.008  0.081 15.804  0.004  4.117   7.6610e-02
   3_occ:   1.163  0.008  0.081 15.804  0.004  4.117   7.6610e-02
   4_bss:   1.163  0.008  0.081 15.804  0.004  4.117   7.6610e-02
   4_xyz:   0.944  0.006  0.067 15.498  0.003  4.106   5.9581e-02
   4_adp:   0.944  0.006  0.067 15.498  0.003  4.106   5.9581e-02
   4_occ:   0.944  0.006  0.067 15.498  0.003  4.106   5.9581e-02
   5_bss:   0.944  0.006  0.067 15.498  0.003  4.106   5.9581e-02
   5_xyz:   0.925  0.006  0.067 15.045  0.003  4.111   5.4721e-02
   5_adp:   0.925  0.006  0.067 15.045  0.003  4.111   5.4721e-02
   5_occ:   0.925  0.006  0.067 15.045  0.003  4.111   5.4721e-02
   5_bss:   0.925  0.006  0.067 15.045  0.003  4.111   5.4721e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8931e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8931e+00
   1_xyz:  13.105  0.187  0.410 85.915  0.034  2.103   9.7001e-02
   1_adp:  13.105  0.187  0.410 85.915  0.034  2.103   9.7001e-02
   1_occ:  13.105  0.187  0.410 85.915  0.034  2.103   9.7001e-02
   2_bss:  13.105  0.187  0.410 85.915  0.034  2.103   9.7001e-02
   2_xyz:   8.556  0.076  0.340 77.984  0.042  1.921   6.6788e-02
   2_adp:   8.556  0.076  0.340 77.984  0.042  1.921   6.6788e-02
   2_occ:   8.556  0.076  0.340 77.984  0.042  1.921   6.6788e-02
   3_bss:   8.556  0.076  0.340 77.984  0.042  1.921   6.6788e-02
   3_xyz:   7.853  0.084  0.289 76.432  0.027  2.240   6.3849e-02
   3_adp:   7.853  0.084  0.289 76.432  0.027  2.240   6.3849e-02
   3_occ:   7.853  0.084  0.289 76.432  0.027  2.240   6.3849e-02
   4_bss:   7.853  0.084  0.289 76.432  0.027  2.240   6.3849e-02
   4_xyz:   8.096  0.062  0.250 80.778  0.023  2.219   5.9948e-02
   4_adp:   8.096  0.062  0.250 80.778  0.023  2.219   5.9948e-02
   4_occ:   8.096  0.062  0.250 80.778  0.023  2.219   5.9948e-02
   5_bss:   8.096  0.062  0.250 80.778  0.023  2.219   5.9948e-02
   5_xyz:   6.911  0.060  0.236 79.660  0.041  2.375   4.2273e-02
   5_adp:   6.911  0.060  0.236 79.660  0.041  2.375   4.2273e-02
   5_occ:   6.911  0.060  0.236 79.660  0.041  2.375   4.2273e-02
   5_bss:   6.911  0.060  0.236 79.660  0.041  2.375   4.2273e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  79.77   0.00  14.74  79.77   0.00  13.22  73.42   0.00  22.99
   1_occ:  79.77   0.00  14.74  79.77   0.00  13.22  73.42   0.00  22.99
   2_bss:  79.77   0.00  14.74  79.77   0.00  13.22  73.42   0.00  22.99
   2_xyz:  79.77   0.00  14.74  79.77   0.00  13.22  73.42   0.00  22.99
   2_adp:  86.04   0.00  14.58  86.04   0.00  12.54  70.98   0.00  25.64
   2_occ:  86.04   0.00  14.58  86.04   0.00  12.54  70.98   0.00  25.64
   3_bss:  86.04   0.00  14.58  86.04   0.00  12.54  70.98   0.00  25.64
   3_xyz:  86.04   0.00  14.58  86.04   0.00  12.54  70.98   0.00  25.64
   3_adp:  94.05   0.00  16.66  92.42   0.00  12.95  94.05   0.00  36.83
   3_occ:  94.05   0.00  16.66  92.42   0.00  12.95  94.05   0.00  36.83
   4_bss:  94.05   0.00  16.66  92.42   0.00  12.95  94.05   0.00  36.83
   4_xyz:  94.05   0.00  16.66  92.42   0.00  12.95  94.05   0.00  36.83
   4_adp: 100.61   0.00  15.71  94.94   0.00  11.17 100.61   2.21  40.40
   4_occ: 100.61   0.00  15.71  94.94   0.00  11.17 100.61   2.21  40.40
   5_bss: 100.61   0.00  15.71  94.94   0.00  11.17 100.61   2.21  40.40
   5_xyz: 100.61   0.00  15.71  94.94   0.00  11.17 100.61   2.21  40.40
   5_adp: 104.17   0.00  15.54 100.58   0.00  10.43 104.17   2.35  43.35
   5_occ: 104.17   0.00  15.54 100.58   0.00  10.43 104.17   2.35  43.35
   5_bss: 105.75   1.57  17.11 102.15   1.57  12.00 105.75   3.92  44.92
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.271    0.008    0.409
   1_adp:    1.271    0.008    0.409
   1_occ:    1.271    0.008    0.409
   2_bss:    1.271    0.008    0.409
   2_xyz:    1.542    0.043    0.573
   2_adp:    1.542    0.043    0.573
   2_occ:    1.542    0.043    0.573
   3_bss:    1.542    0.043    0.573
   3_xyz:    1.551    0.045    0.660
   3_adp:    1.551    0.045    0.660
   3_occ:    1.551    0.045    0.660
   4_bss:    1.551    0.045    0.660
   4_xyz:    1.824    0.036    0.758
   4_adp:    1.824    0.036    0.758
   4_occ:    1.824    0.036    0.758
   5_bss:    1.824    0.036    0.758
   5_xyz:    1.924    0.025    0.819
   5_adp:    1.924    0.025    0.819
   5_occ:    1.924    0.025    0.819
   5_bss:    1.924    0.025    0.819
------------------------------------------------------------------------

CPU time actual refinement: 283.06


============================== Exporting results ==============================

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001.pdb
n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  106
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

Writing 2mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_490/model_refine_002.def


=============================== Detailed timings ==============================

Pure refinement (no I/O, processing, etc)= 282.92 
  Macro-tasks:
    bulk solvent and scale       = 35.00  
    individual site refinement   = 118.90 
    weights calculation          = 26.77  
    collect and process          = 5.20   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 185.96 
  Micro-tasks:
    mask                            = 2.45   
    f_calc                          = 87.63  
    alpha_beta                      = 6.89   
    target                          = 0.93   
    gradients_wrt_atomic_parameters = 96.38  
    fmodel                         = 5.62   
    r_factors                      = 0.12   
    phase_errors                   = 8.25   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 208.49 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 3.990 micro seconds
Total CPU time: 4.91 minutes
from_scatterers_fft:    638 calls, 87.21 s
gradients_fft:          583 calls, 85.27 s

=========================== phenix.refine: finished ===========================

# Date 2008-01-16 Time 01:41:56 PST -0800 (1200476516.72 s)
Start R-work = 0.4895, R-free = 0.4858 (no bulk solvent and anisotropic scale)
Final R-work = 0.1659, R-free = 0.2256 (no bulk solvent and anisotropic scale)

Start R-work = 0.4806, R-free = 0.4734
Final R-work = 0.1520, R-free = 0.2132