# Date 2008-01-16 Time 01:39:10 PST -0800 (1200476350.07 s)
#phil __OFF__

Command line arguments: "../504.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 13467
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 504

-------------------------------------------------------------------------------
  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, 45.9914, 88.1178, 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: 3.24, per 1000 atoms: 1.15


================================== 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, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.96297
Completeness in resolution range: 0.937632
Completeness with d_max=infinity: 0.934857

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0179
                             d_min =   1.9630

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, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.96297
Completeness in resolution range: 0.937632
Completeness with d_max=infinity: 0.934857

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0183 -  4.2011 [2192/2217]  1971   221  10.1%
  bin  2:  4.2011 -  3.3467 [2111/2131]  1903   208   9.9%
  bin  3:  3.3467 -  2.9272 [2088/2107]  1879   209  10.0%
  bin  4:  2.9272 -  2.6612 [2056/2086]  1843   213  10.4%
  bin  5:  2.6612 -  2.4713 [2052/2071]  1853   199   9.7%
  bin  6:  2.4713 -  2.3262 [2043/2068]  1838   205  10.0%
  bin  7:  2.3262 -  2.2101 [2014/2042]  1810   204  10.1%
  bin  8:  2.2101 -  2.1141 [2024/2060]  1822   202  10.0%
  bin  9:  2.1141 -  2.0330 [2013/2062]  1818   195   9.7%
  bin 10:  2.0330 -  1.9630 [ 996/2048]   893   103  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/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: 0.14 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:
        1.41 -     2.11: 18
        2.11 -     2.80: 776
        2.80 -     3.50: 4497
        3.50 -     4.20: 9373
        4.20 -     4.90: 13742
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.407 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  41 " - " O   HOH Z 182 "  1.703 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.728 3.040 -x+1,y+1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  53 " - " O   HOH Z 102 "  1.822 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 28401 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_504/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/model_refine_001.geo

CPU time processing inputs: 9.05


============================ 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 45.9914 88.1178 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: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5025   r_free= 0.4916   ksol= 0.00   Bsol= 0.00   scale= 0.777    |
|                                                                             |
| 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:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.302745                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6861 0.99   1426  156 0.4240 0.4051      6.6408       6.636|
|  2:  4.6861 -  3.7384 0.99   1374  156 0.4384 0.4350      6.8457      6.8312|
|  3:  3.7384 -  3.2714 0.99   1343  147 0.4621 0.3889      6.7042      6.6597|
|  4:  3.2714 -  2.9748 0.99   1337  153 0.5032 0.4893      6.5621      6.5053|
|  5:  2.9748 -  2.7630 0.99   1319  145 0.5409 0.5150       6.378      6.4174|
|  6:  2.7630 -  2.6010 0.99   1331  143 0.5360 0.5523      6.2896       6.214|
|  7:  2.6010 -  2.4713 0.99   1319  150 0.5284 0.5107      6.2481      6.2054|
|  8:  2.4713 -  2.3642 0.98   1307  147 0.5589 0.5253      6.1917        6.18|
|  9:  2.3642 -  2.2735 0.98   1295  140 0.5356 0.5521      6.1297      6.1872|
| 10:  2.2735 -  2.1953 1.00   1312  148 0.5364 0.5623      6.0964      6.1095|
| 11:  2.1953 -  2.1268 0.98   1304  144 0.5195 0.5226      6.0341      6.0414|
| 12:  2.1268 -  2.0662 0.98   1293  142 0.5381 0.5623      5.9558      5.9759|
| 13:  2.0662 -  2.0119 0.93   1218  136 0.5463 0.5152      5.8949      5.8145|
| 14:  2.0119 -  1.9630 0.34    452   52 0.5587 0.5204      5.8867      5.8217|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6861  1426   156  0.66  37.81   0.78     0.72      86031.56|
|  2:  4.6861 -  3.7384  1374   156  0.68  37.24   0.85     0.76     117988.57|
|  3:  3.7384 -  3.2714  1343   147  0.56  46.76   0.83     0.70     125284.74|
|  4:  3.2714 -  2.9748  1337   153  0.45  55.46   0.76     0.56     113504.29|
|  5:  2.9748 -  2.7630  1319   145  0.33  65.41   0.71     0.41      93729.43|
|  6:  2.7630 -  2.6010  1331   143  0.28  69.01   0.70     0.33      82680.27|
|  7:  2.6010 -  2.4713  1319   150  0.21  74.36   0.73     0.25      77827.12|
|  8:  2.4713 -  2.3642  1307   147  0.20  74.95   0.71     0.25      69867.88|
|  9:  2.3642 -  2.2735  1295   140  0.19  75.92   0.72     0.23      65227.68|
| 10:  2.2735 -  2.1953  1312   148  0.22  73.30   0.73     0.27      55435.29|
| 11:  2.1953 -  2.1268  1304   144  0.21  74.19   0.76     0.27      54527.47|
| 12:  2.1268 -  2.0662  1293   142  0.23  73.03   0.74     0.30      47295.58|
| 13:  2.0662 -  2.0119  1218   136  0.25  71.62   0.71     0.32      41358.48|
| 14:  2.0119 -  1.9630   452    52  0.31  66.76   0.72     0.36      31540.83|
|alpha:            min =        0.23 max =            0.76 mean =         0.42|
|beta:             min =    31540.83 max =       125284.74 mean =     78647.01|
|figures of merit: min =        0.00 max =            1.00 mean =         0.35|
|phase err.(work): min =        0.00 max =           89.99 mean =        63.49|
|phase err.(test): min =        0.00 max =           89.86 mean =        63.74|
|-----------------------------------------------------------------------------|

============================== 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 = 21.801135             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.830   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.983407              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.135   (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:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       37 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      174 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      697 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1520 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2656 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3931 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5103 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6577 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7738 |
|-----------------------------------------------------------------------------|
|-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 |       53.578 |
| 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 |       2.163 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    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 = 11.742)------------------------------------------|
|    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: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5078   r_free= 0.4941   ksol= 0.00   Bsol= 0.00   scale= 0.748    |
|                                                                             |
| 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:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.303445                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4941   r_free= 0.4793   ksol= 0.36   Bsol= 20.00   scale= 0.955   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.28,8.17,9.65,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.298475                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.330956             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.951   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.621078              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.469   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4941      final r-factor (work) = 0.4272          |
| start r-factor (free) = 0.4793      final r-factor (free) = 0.4520          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 104.9846 = 16.33 * 0.50 * 6.2956 + 1.00 * 53.5778                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 51.1162 = 16.33 * 0.50 * 6.2414 + 1.00 * 0.1526                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4272      final r-factor (work) = 0.3876          |
| start r-factor (free) = 0.4520      final r-factor (free) = 0.4494          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.1322 = 1.62 * 1.00 * 6.2414 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.0441 = 1.62 * 1.00 * 6.1837 + 1.00 * 0.0199                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.10   15.93    None  None   None       |
|    all(noH): 2823   0      0.00    89.10   15.93    None  None   None       |
|    Sol.    : 438    0      0.00    89.10   25.08    None  None   None       |
|    Mac.    : 2385   0      0.00    73.22   14.25    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 -   8.910:  966   |   5:    44.552 -  53.462:   69        |
|      1:     8.910 -  17.821:  847   |   6:    53.462 -  62.373:   32        |
|      2:    17.821 -  26.731:  521   |   7:    62.373 -  71.283:    9        |
|      3:    26.731 -  35.642:  257   |   8:    71.283 -  80.193:    4        |
|      4:    35.642 -  44.552:  116   |   9:    80.193 -  89.104:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3876 r_free = 0.4494             target_work(ml) = 6.177         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3872 r_free = 0.4500             target_work(ml) = 6.176         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3872   r_free= 0.4500   ksol= 0.36   Bsol= 20.00   scale= 1.106   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.28,8.17,9.65,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.176364                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3858   r_free= 0.4471   ksol= 0.35   Bsol= 36.26   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.83,4.93,6.33,0.00,0.00,0.00); trace/3= 4.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.178012                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.120093             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.242  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.771232              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.995  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3858      final r-factor (work) = 0.3205          |
| start r-factor (free) = 0.4471      final r-factor (free) = 0.3923          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 34.5155 = 11.12 * 0.50 * 6.1803 + 1.00 * 0.1526                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 34.0516 = 11.12 * 0.50 * 6.1069 + 1.00 * 0.0967                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3205      final r-factor (work) = 0.2999          |
| start r-factor (free) = 0.3923      final r-factor (free) = 0.3796          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7302 = 0.77 * 1.00 * 6.1069 + 1.00 * 0.0203                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6531 = 0.77 * 1.00 * 6.0154 + 1.00 * 0.0138                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.05   15.40    None  None   None       |
|    all(noH): 2823   0      0.00    92.05   15.40    None  None   None       |
|    Sol.    : 438    0      0.00    92.05   30.38    None  None   None       |
|    Mac.    : 2385   0      0.00    64.34   12.65    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 -   9.205: 1077   |   5:    46.023 -  55.227:   44        |
|      1:     9.205 -  18.409:  865   |   6:    55.227 -  64.432:   19        |
|      2:    18.409 -  27.614:  476   |   7:    64.432 -  73.636:    8        |
|      3:    27.614 -  36.818:  220   |   8:    73.636 -  82.841:    2        |
|      4:    36.818 -  46.023:  111   |   9:    82.841 -  92.045:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2999 r_free = 0.3796             target_work(ml) = 5.999         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2997 r_free = 0.3801             target_work(ml) = 6.000         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2997   r_free= 0.3801   ksol= 0.35   Bsol= 36.26   scale= 1.074   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.83,4.93,6.33,0.00,0.00,0.00); trace/3= 4.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 5.999510                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2985   r_free= 0.3783   ksol= 0.35   Bsol= 59.29   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.49,2.57,4.04,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.000751                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.843839              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.381  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.147314              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.748  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2985      final r-factor (work) = 0.2419          |
| start r-factor (free) = 0.3783      final r-factor (free) = 0.3056          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.6655 = 4.84 * 0.50 * 6.0154 + 1.00 * 0.0967                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.4283 = 4.84 * 0.50 * 5.9265 + 1.00 * 0.0748                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2419      final r-factor (work) = 0.2183          |
| start r-factor (free) = 0.3056      final r-factor (free) = 0.2941          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 18.6662 = 3.15 * 1.00 * 5.9265 + 1.00 * 0.0137                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 18.1799 = 3.15 * 1.00 * 5.7693 + 1.00 * 0.0220                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.53  17.21    None  None   None       |
|    all(noH): 2823   0      0.00    106.53  17.21    None  None   None       |
|    Sol.    : 438    0      0.00    106.53  43.21    None  None   None       |
|    Mac.    : 2385   0      0.00    84.70   12.44    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 -  10.653: 1349   |   5:    53.264 -  63.917:   97        |
|      1:    10.653 -  21.306:  749   |   6:    63.917 -  74.570:   40        |
|      2:    21.306 -  31.958:  269   |   7:    74.570 -  85.222:   29        |
|      3:    31.958 -  42.611:  179   |   8:    85.222 -  95.875:    7        |
|      4:    42.611 -  53.264:  100   |   9:    95.875 - 106.528:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2183 r_free = 0.2941             target_work(ml) = 5.747         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2183 r_free = 0.2939             target_work(ml) = 5.747         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2183   r_free= 0.2939   ksol= 0.35   Bsol= 59.29   scale= 1.053   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.49,2.57,4.04,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.746511                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2178   r_free= 0.2938   ksol= 0.33   Bsol= 59.29   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.60,1.32,3.00,0.00,0.00,0.00); trace/3= 1.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.746236                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.358915              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.799   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.716329              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.124  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2178      final r-factor (work) = 0.1722          |
| start r-factor (free) = 0.2938      final r-factor (free) = 0.2400          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.6519 = 4.36 * 0.50 * 5.7707 + 1.00 * 0.0748                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.3909 = 4.36 * 0.50 * 5.6559 + 1.00 * 0.0642                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1722      final r-factor (work) = 0.1580          |
| start r-factor (free) = 0.2400      final r-factor (free) = 0.2190          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.7293 = 1.72 * 1.00 * 5.6559 + 1.00 * 0.0220                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.4735 = 1.72 * 1.00 * 5.5094 + 1.00 * 0.0176                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.22  16.50    None  None   None       |
|    all(noH): 2823   0      0.00    109.22  16.50    None  None   None       |
|    Sol.    : 438    0      2.62    109.22  45.75    None  None   None       |
|    Mac.    : 2385   0      0.00    91.63   11.12    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 -  10.922: 1577   |   5:    54.612 -  65.534:  102        |
|      1:    10.922 -  21.845:  657   |   6:    65.534 -  76.456:   40        |
|      2:    21.845 -  32.767:  170   |   7:    76.456 -  87.379:   27        |
|      3:    32.767 -  43.689:  130   |   8:    87.379 -  98.301:    9        |
|      4:    43.689 -  54.612:  104   |   9:    98.301 - 109.223:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1580 r_free = 0.2190             target_work(ml) = 5.459         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1578 r_free = 0.2185             target_work(ml) = 5.457         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1578   r_free= 0.2185   ksol= 0.33   Bsol= 59.29   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.60,1.32,3.00,0.00,0.00,0.00); trace/3= 1.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.457456                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1580   r_free= 0.2188   ksol= 0.33   Bsol= 59.29   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.45,0.63,2.60,0.00,0.00,0.00); trace/3= 1.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.456364                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.239154              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.452  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.988672              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.491  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1580      final r-factor (work) = 0.1416          |
| start r-factor (free) = 0.2188      final r-factor (free) = 0.1964          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.2331 = 2.24 * 0.50 * 5.5101 + 1.00 * 0.0642                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1186 = 2.24 * 0.50 * 5.4165 + 1.00 * 0.0544                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1416      final r-factor (work) = 0.1369          |
| start r-factor (free) = 0.1964      final r-factor (free) = 0.1876          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.3725 = 0.99 * 1.00 * 5.4165 + 1.00 * 0.0174                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2972 = 0.99 * 1.00 * 5.3425 + 1.00 * 0.0152                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.91  15.92    None  None   None       |
|    all(noH): 2823   0      0.00    108.91  15.92    None  None   None       |
|    Sol.    : 438    0      3.39    108.91  45.07    None  None   None       |
|    Mac.    : 2385   0      0.00    94.59   10.57    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 -  10.891: 1659   |   5:    54.457 -  65.348:   87        |
|      1:    10.891 -  21.783:  611   |   6:    65.348 -  76.239:   50        |
|      2:    21.783 -  32.674:  161   |   7:    76.239 -  87.130:   25        |
|      3:    32.674 -  43.565:  106   |   8:    87.130 -  98.022:    9        |
|      4:    43.565 -  54.457:  108   |   9:    98.022 - 108.913:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1369 r_free = 0.1876             target_work(ml) = 5.318         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1368 r_free = 0.1874             target_work(ml) = 5.318         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1368   r_free= 0.1874   ksol= 0.33   Bsol= 59.29   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.45,0.63,2.60,0.00,0.00,0.00); trace/3= 1.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.317709                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6861 0.99   1426  156 0.1025 0.1361      5.4353      5.6412|
|  2:  4.6861 -  3.7384 0.99   1374  156 0.0959 0.1331      5.5527      5.7892|
|  3:  3.7384 -  3.2714 0.99   1343  147 0.1273 0.1774      5.6416      5.9627|
|  4:  3.2714 -  2.9748 0.99   1337  153 0.1546 0.2047      5.6429      5.8097|
|  5:  2.9748 -  2.7630 0.99   1319  145 0.1643 0.2050      5.5191      5.7217|
|  6:  2.7630 -  2.6010 0.99   1331  143 0.1570 0.2507      5.4031       5.691|
|  7:  2.6010 -  2.4713 0.99   1319  150 0.1568 0.1871      5.3457       5.463|
|  8:  2.4713 -  2.3642 0.98   1307  147 0.1573 0.2050      5.2953       5.493|
|  9:  2.3642 -  2.2735 0.98   1295  140 0.1524 0.2128      5.2267      5.4904|
| 10:  2.2735 -  2.1953 1.00   1312  148 0.1411 0.2033      5.1224      5.3324|
| 11:  2.1953 -  2.1268 0.98   1304  144 0.1408 0.2201       5.107      5.4836|
| 12:  2.1268 -  2.0662 0.98   1293  142 0.1442 0.2180      5.0568      5.3605|
| 13:  2.0662 -  2.0119 0.93   1218  136 0.1309 0.1734      4.9097      5.0433|
| 14:  2.0119 -  1.9630 0.34    452   52 0.1150 0.1699      4.7334      4.9798|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6861  1426   156  0.93  10.56   0.97     0.95       8784.91|
|  2:  4.6861 -  3.7384  1374   156  0.94   9.91   1.03     1.01      11746.00|
|  3:  3.7384 -  3.2714  1343   147  0.91  14.68   1.05     1.05      14961.41|
|  4:  3.2714 -  2.9748  1337   153  0.88  18.09   1.03     1.00      15366.68|
|  5:  2.9748 -  2.7630  1319   145  0.87  19.80   1.01     0.98      12416.78|
|  6:  2.7630 -  2.6010  1331   143  0.86  20.55   0.99     0.94      10393.92|
|  7:  2.6010 -  2.4713  1319   150  0.87  19.83   1.01     0.97       9068.78|
|  8:  2.4713 -  2.3642  1307   147  0.86  20.56   1.01     0.97       8411.40|
|  9:  2.3642 -  2.2735  1295   140  0.87  19.39   1.00     0.94       7045.86|
| 10:  2.2735 -  2.1953  1312   148  0.87  19.20   1.01     0.96       6087.02|
| 11:  2.1953 -  2.1268  1304   144  0.87  19.74   1.01     0.95       6075.59|
| 12:  2.1268 -  2.0662  1293   142  0.87  19.98   1.01     1.00       5750.76|
| 13:  2.0662 -  2.0119  1218   136  0.88  19.10   1.00     0.97       4318.54|
| 14:  2.0119 -  1.9630   452    52  0.92  14.64   1.00     0.97       2779.78|
|alpha:            min =        0.94 max =            1.05 mean =         0.98|
|beta:             min =     2779.78 max =        15366.68 mean =      9158.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.97 mean =        17.63|
|phase err.(test): min =        0.00 max =           88.73 mean =        16.86|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1368   r_free= 0.1874   ksol= 0.33   Bsol= 60.42   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,-0.68,1.43,-0.00,0.00,0.00); trace/3= -0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.317527                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1368   r_free= 0.1874   ksol= 0.33   Bsol= 60.42   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,-0.68,1.43,-0.00,0.00,0.00); trace/3= -0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.317527                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6861 0.99   1426  156 0.1025 0.1361      5.4349      5.6408|
|  2:  4.6861 -  3.7384 0.99   1374  156 0.0959 0.1330      5.5527      5.7889|
|  3:  3.7384 -  3.2714 0.99   1343  147 0.1273 0.1774      5.6417      5.9629|
|  4:  3.2714 -  2.9748 0.99   1337  153 0.1546 0.2047      5.6428      5.8095|
|  5:  2.9748 -  2.7630 0.99   1319  145 0.1643 0.2049      5.5189      5.7215|
|  6:  2.7630 -  2.6010 0.99   1331  143 0.1569 0.2506      5.4025      5.6905|
|  7:  2.6010 -  2.4713 0.99   1319  150 0.1569 0.1874      5.3455       5.463|
|  8:  2.4713 -  2.3642 0.98   1307  147 0.1573 0.2051      5.2952      5.4928|
|  9:  2.3642 -  2.2735 0.98   1295  140 0.1524 0.2126      5.2267      5.4898|
| 10:  2.2735 -  2.1953 1.00   1312  148 0.1411 0.2035      5.1222      5.3338|
| 11:  2.1953 -  2.1268 0.98   1304  144 0.1407 0.2203      5.1071      5.4842|
| 12:  2.1268 -  2.0662 0.98   1293  142 0.1442 0.2178      5.0568      5.3603|
| 13:  2.0662 -  2.0119 0.93   1218  136 0.1309 0.1728      4.9091      5.0418|
| 14:  2.0119 -  1.9630 0.34    452   52 0.1150 0.1695      4.7324      4.9783|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6861  1426   156  0.93  10.55   0.97     0.95       8777.44|
|  2:  4.6861 -  3.7384  1374   156  0.94   9.91   1.03     1.01      11740.99|
|  3:  3.7384 -  3.2714  1343   147  0.91  14.68   1.05     1.05      14964.04|
|  4:  3.2714 -  2.9748  1337   153  0.88  18.08   1.03     1.00      15359.12|
|  5:  2.9748 -  2.7630  1319   145  0.87  19.79   1.01     0.97      12404.13|
|  6:  2.7630 -  2.6010  1331   143  0.86  20.54   0.98     0.94      10383.98|
|  7:  2.6010 -  2.4713  1319   150  0.87  19.82   1.01     0.96       9065.03|
|  8:  2.4713 -  2.3642  1307   147  0.86  20.55   1.01     0.97       8408.81|
|  9:  2.3642 -  2.2735  1295   140  0.87  19.39   1.00     0.93       7049.65|
| 10:  2.2735 -  2.1953  1312   148  0.87  19.20   1.01     0.96       6091.99|
| 11:  2.1953 -  2.1268  1304   144  0.87  19.75   1.00     0.94       6083.29|
| 12:  2.1268 -  2.0662  1293   142  0.87  19.98   1.01     1.00       5751.24|
| 13:  2.0662 -  2.0119  1218   136  0.88  19.08   1.00     0.96       4312.05|
| 14:  2.0119 -  1.9630   452    52  0.92  14.59   0.99     0.96       2771.04|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     2771.04 max =        15359.12 mean =      9155.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.97 mean =        17.63|
|phase err.(test): min =        0.00 max =           88.74 mean =        16.86|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.742)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.13    110.04  17.05    None  None   None       |
|    all(noH): 2823   0      1.13    110.04  17.05    None  None   None       |
|    Sol.    : 438    0      4.52    110.04  46.19    None  None   None       |
|    Mac.    : 2385   0      1.13    95.72   11.70    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:     1.129 -  12.020: 1659   |   5:    55.585 -  66.476:   87        |
|      1:    12.020 -  22.911:  611   |   6:    66.476 -  77.368:   50        |
|      2:    22.911 -  33.802:  161   |   7:    77.368 -  88.259:   25        |
|      3:    33.802 -  44.694:  106   |   8:    88.259 -  99.150:    9        |
|      4:    44.694 -  55.585:  108   |   9:    99.150 - 110.042:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 346         
Filter by distance & map next to the model:
   mapped sites are within: 0.385 - 4.910
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 341 from: 346
   mapped sites are within: 0.701 - 4.910

peak=    9.117 closest distance to " CB  VAL A 230 " =    1.432
peak=    8.193 closest distance to " CB  VAL A 296 " =    1.531
peak=    7.324 closest distance to " O   HOH Z 130 " =    1.793
peak=    6.874 closest distance to " CD2 LEU A   5 " =    1.451
peak=    6.531 closest distance to " CD1AILE A 234 " =    0.995
peak=    6.495 closest distance to " CG  ARG A 138 " =    1.199
peak=    5.908 closest distance to " O   HOH Z 103 " =    1.135
peak=    5.705 closest distance to " O  BHOH Z  74 " =    1.060
peak=    5.662 closest distance to " O   HOH Z 245 " =    0.961
peak=    5.585 closest distance to " NH1 ARG A 138 " =    1.033
peak=    5.413 closest distance to " C   GLN A  73 " =    1.038
peak=    5.309 closest distance to " O   HOH Z 385 " =    1.193
peak=    5.298 closest distance to " O   HOH Z 105 " =    1.155
peak=    5.212 closest distance to " O   HOH Z 127 " =    1.273
peak=    5.204 closest distance to " NE2 GLN A  11 " =    1.096
peak=    5.041 closest distance to " O   HOH Z 425 " =    1.782
peak=    5.018 closest distance to " O   HOH Z 293 " =    1.530
peak=    4.992 closest distance to " O   HOH Z  65 " =    1.671
peak=    4.982 closest distance to " CG2 ILE A 120 " =    1.111
peak=    4.907 closest distance to " O   HOH Z 424 " =    1.150
peak=    4.899 closest distance to " CB  VAL A 230 " =    1.291
peak=    4.895 closest distance to " O   PRO A 198 " =    1.441
peak=    4.889 closest distance to " O   HOH Z  66 " =    1.123
peak=    4.855 closest distance to " O   HOH Z 258 " =    1.293
peak=    4.816 closest distance to " CG  PRO A  54 " =    1.501
peak=    4.809 closest distance to " O   HOH Z 415 " =    1.179
peak=    4.727 closest distance to " OD1 ASN A  69 " =    1.050
peak=    4.721 closest distance to " O   HOH Z 287 " =    1.886
peak=    4.665 closest distance to " O   HOH Z 222 " =    1.367
peak=    4.659 closest distance to " O   HOH Z 417 " =    2.057
peak=    4.612 closest distance to " CB  PRO A  54 " =    1.210
peak=    4.576 closest distance to " O   HOH Z 427 " =    1.249
peak=    4.569 closest distance to " CG2 ILE A 234 " =    0.897
peak=    4.565 closest distance to " O   HOH Z  46 " =    1.071
peak=    4.515 closest distance to " CH2 TRP A 266 " =    1.231
peak=    4.507 closest distance to " O   HOH Z 331 " =    1.055
peak=    4.502 closest distance to " O   HOH Z 316 " =    2.934
peak=    4.497 closest distance to " O   HOH Z 232 " =    2.137
peak=    4.478 closest distance to " O   HOH Z 427 " =    2.078
peak=    4.458 closest distance to " O   HOH Z  59 " =    1.920
peak=    4.455 closest distance to " NH2 ARG A  56 " =    2.089
peak=    4.407 closest distance to " CB  SER A 216 " =    1.041
peak=    4.401 closest distance to " O   HOH Z  63 " =    1.481
peak=    4.399 closest distance to " O   HOH Z 142 " =    2.090
peak=    4.387 closest distance to " C   VAL A  72 " =    0.983
peak=    4.380 closest distance to " O   HOH Z 389 " =    1.799
peak=    4.356 closest distance to " O   HOH Z 124 " =    1.496
peak=    4.354 closest distance to " O   HOH Z 246 " =    1.032
peak=    4.348 closest distance to " CD  ARG A 138 " =    1.029
peak=    4.342 closest distance to " CG  PRO A 198 " =    1.301
peak=    4.319 closest distance to " O   HOH Z  69 " =    1.403
peak=    4.310 closest distance to " O   HOH Z  49 " =    1.243
peak=    4.310 closest distance to " CB  SER A   3 " =    1.423
peak=    4.292 closest distance to " CG  LEU A 228 " =    1.172
peak=    4.288 closest distance to " O   HOH Z   9 " =    2.542
peak=    4.272 closest distance to " O   HOH Z 126 " =    1.923
peak=    4.267 closest distance to " ND2BASN A 224 " =    0.914
peak=    4.260 closest distance to " O   HOH Z   7 " =    1.655
peak=    4.247 closest distance to " O   HOH Z 365 " =    3.116
peak=    4.234 closest distance to " O   HOH Z 139 " =    1.157
peak=    4.225 closest distance to " O   HOH Z  83 " =    1.090
peak=    4.220 closest distance to " CG  LEU A   5 " =    1.251
peak=    4.187 closest distance to " CG  PRO A 243 " =    1.144
peak=    4.172 closest distance to " O   HOH Z  78 " =    1.813
peak=    4.162 closest distance to " O   HOH Z 375 " =    1.124
peak=    4.156 closest distance to " O   HOH Z 418 " =    1.117
peak=    4.150 closest distance to " CB  GLN A 223 " =    1.557
peak=    4.143 closest distance to " O   HOH Z 422 " =    0.924
peak=    4.128 closest distance to " O   HOH Z 272 " =    1.833
peak=    4.126 closest distance to " CB  ASN A 148 " =    1.462
peak=    4.123 closest distance to " O   HOH Z  39 " =    1.499
peak=    4.120 closest distance to " CB  SER A  63 " =    1.289
peak=    4.118 closest distance to " O   HOH Z 112 " =    1.285
peak=    4.105 closest distance to " CB  ARG A 275 " =    1.122
peak=    4.079 closest distance to " O   HOH Z 193 " =    1.443
peak=    4.043 closest distance to " O   HOH Z 303 " =    2.085
peak=    4.040 closest distance to " O   HOH Z  24 " =    1.889
peak=    4.036 closest distance to " O   HOH Z 153 " =    3.597
peak=    4.029 closest distance to " O   HOH Z  26 " =    1.570
peak=    4.027 closest distance to " O   HOH Z 268 " =    1.177
peak=    3.997 closest distance to " O   HOH Z 278 " =    0.909
peak=    3.995 closest distance to " O   HOH Z 369 " =    2.234
peak=    3.972 closest distance to " CB  ALA A  43 " =    1.016
peak=    3.966 closest distance to " CG  GLN A  58 " =    1.151
peak=    3.960 closest distance to " O   HOH Z 423 " =    1.761
peak=    3.957 closest distance to " CB  SER A 276 " =    1.145
peak=    3.947 closest distance to " O   HOH Z 437 " =    2.178
peak=    3.942 closest distance to " O   HOH Z 298 " =    1.576
peak=    3.931 closest distance to " CA  ILE A 234 " =    1.082
peak=    3.928 closest distance to " O   HOH Z 419 " =    1.840
peak=    3.913 closest distance to " O   HOH Z 147 " =    1.330
peak=    3.909 closest distance to " CG  LYS A  76 " =    1.883
peak=    3.901 closest distance to " ND2 ASN A 249 " =    0.837
peak=    3.893 closest distance to " CB  ASN A 142 " =    1.016
peak=    3.879 closest distance to " O   HOH Z 143 " =    1.529
peak=    3.857 closest distance to " O   HOH Z 146 " =    1.610
peak=    3.839 closest distance to " O   HOH Z 350 " =    1.577
peak=    3.835 closest distance to " CA  ALA A  51 " =    1.071
peak=    3.833 closest distance to " O   HOH Z  30 " =    1.361
peak=    3.826 closest distance to " CG AARG A 275 " =    1.314
peak=    3.825 closest distance to " O   HOH Z 236 " =    1.539
peak=    3.822 closest distance to " O   HOH Z  91 " =    2.334
peak=    3.820 closest distance to " CB  GLN A 183 " =    1.183
peak=    3.784 closest distance to " O   HOH Z 425 " =    2.124
peak=    3.773 closest distance to " O   HOH Z 330 " =    1.119
peak=    3.771 closest distance to " NH2AARG A 190 " =    1.815
peak=    3.766 closest distance to " O   HOH Z 145 " =    2.622
peak=    3.764 closest distance to " CB  VAL A 265 " =    1.348
peak=    3.764 closest distance to " O   TYR A 116 " =    1.159
peak=    3.760 closest distance to " O   HOH Z 368 " =    3.105
peak=    3.753 closest distance to " NZ  LYS A 119 " =    2.648
peak=    3.749 closest distance to " O   HOH Z 225 " =    1.813
peak=    3.748 closest distance to " O   HOH Z 392 " =    1.280
peak=    3.727 closest distance to " CD  GLN A  77 " =    1.264
peak=    3.725 closest distance to " OG  SER A 276 " =    1.010
peak=    3.722 closest distance to " O   HOH Z  11 " =    1.150
peak=    3.718 closest distance to " CB  SER A 210 " =    0.920
peak=    3.715 closest distance to " CZ  PHE A 218 " =    1.155
peak=    3.714 closest distance to " CB  ARG A 138 " =    0.937
peak=    3.713 closest distance to " O   HOH Z   1 " =    1.881
peak=    3.707 closest distance to " O   HOH Z 211 " =    1.117
peak=    3.706 closest distance to " O   HOH Z 422 " =    2.454
peak=    3.704 closest distance to " NH2AARG A 145 " =    1.121
peak=    3.699 closest distance to " N   ARG A 156 " =    1.251
peak=    3.696 closest distance to " CB  ALA A  10 " =    0.948
peak=    3.696 closest distance to " CD2 LEU A 228 " =    1.251
peak=    3.689 closest distance to " O   HOH Z 359 " =    1.397
peak=    3.684 closest distance to " CB  ASN A 215 " =    1.263
peak=    3.681 closest distance to " O   HOH Z 123 " =    1.234
peak=    3.679 closest distance to " CE3 TRP A 274 " =    1.276
peak=    3.675 closest distance to " O   HOH Z 362 " =    1.782
peak=    3.674 closest distance to " CB  LEU A 237 " =    0.905
peak=    3.664 closest distance to " O   HOH Z 403 " =    1.515
peak=    3.663 closest distance to " O   HOH Z 238 " =    1.109
peak=    3.662 closest distance to " CB  SER A  62 " =    1.082
peak=    3.659 closest distance to " CA  PHE A 283 " =    1.287
peak=    3.651 closest distance to " CB  ALA A 114 " =    1.008
peak=    3.651 closest distance to " O   HOH Z 148 " =    1.596
peak=    3.650 closest distance to " CE2 PHE A  16 " =    0.811
peak=    3.641 closest distance to " O   HOH Z  66 " =    2.285
peak=    3.640 closest distance to " CE3 TRP A 150 " =    1.232
peak=    3.636 closest distance to " O   HOH Z   4 " =    2.135
peak=    3.621 closest distance to " O   HOH Z  88 " =    3.468
peak=    3.614 closest distance to " CG2 THR A 221 " =    1.286
peak=    3.609 closest distance to " CG BARG A 102 " =    2.016
peak=    3.607 closest distance to " CB  GLU A 277 " =    3.509
peak=    3.604 closest distance to " O   HOH Z 361 " =    1.398
peak=    3.599 closest distance to " CB  MET A  40 " =    0.914
peak=    3.599 closest distance to " NZ  LYS A 117 " =    3.128
peak=    3.591 closest distance to " N   GLN A 278 " =    1.225
peak=    3.583 closest distance to " CZ  PHE A  38 " =    1.253
peak=    3.581 closest distance to " CD  ARG A 159 " =    0.812
peak=    3.576 closest distance to " O   HOH Z  77 " =    1.226
peak=    3.574 closest distance to " O   HOH Z  61 " =    1.730
peak=    3.572 closest distance to " CG  PRO A 213 " =    1.231
peak=    3.568 closest distance to " O   HOH Z 255 " =    0.808
peak=    3.565 closest distance to " O   HOH Z 181 " =    2.293
peak=    3.565 closest distance to " CA  ASN A 127 " =    1.186
peak=    3.564 closest distance to " OG ASER A 212 " =    1.593
peak=    3.554 closest distance to " O   HOH Z 329 " =    4.182
peak=    3.549 closest distance to " O   HOH Z 158 " =    1.095
peak=    3.548 closest distance to " CD1 LEU A 281 " =    0.970
peak=    3.548 closest distance to " OG BSER A 212 " =    2.815
peak=    3.540 closest distance to " O   HOH Z 159 " =    0.931
peak=    3.536 closest distance to " N   PHE A 130 " =    1.309
peak=    3.531 closest distance to " OD2 ASP A 286 " =    2.320
peak=    3.525 closest distance to " CD1 ILE A  33 " =    1.921
peak=    3.523 closest distance to " O   HOH Z 428 " =    1.189
peak=    3.521 closest distance to " C   ASN A 209 " =    1.701
peak=    3.510 closest distance to " CD  ARG A 269 " =    0.988
peak=    3.509 closest distance to " O   HOH Z 189 " =    2.212
peak=    3.508 closest distance to " CG2 VAL A 257 " =    0.903
peak=    3.506 closest distance to " O   HOH Z 218 " =    1.603
peak=    3.500 closest distance to " CB  LYS A 117 " =    1.236
peak=    3.500 closest distance to " O   HOH Z  71 " =    1.466
peak=    3.493 closest distance to " CG2 ILE A  20 " =    1.626
peak=    3.490 closest distance to " O   HOH Z  51 " =    1.958
peak=    3.489 closest distance to " O   HOH Z 371 " =    2.947
peak=    3.482 closest distance to " CE  LYS A  76 " =    0.897
peak=    3.477 closest distance to " CG  LEU A 167 " =    1.268
peak=    3.476 closest distance to " O   HOH Z 357 " =    2.204
peak=    3.472 closest distance to " N   SER A  97 " =    0.830
peak=    3.471 closest distance to " O   HOH Z 342 " =    0.904
peak=    3.470 closest distance to " O   HOH Z 353 " =    2.422
peak=    3.468 closest distance to " O   HOH Z 380 " =    1.836
peak=    3.462 closest distance to " O   HOH Z  40 " =    1.422
peak=    3.461 closest distance to " CB  TYR A  30 " =    1.450
peak=    3.458 closest distance to " CB  TRP A 266 " =    1.086
peak=    3.448 closest distance to " O   HOH Z 378 " =    1.047
peak=    3.446 closest distance to " ND1 HIS A  81 " =    1.675
peak=    3.440 closest distance to " CB  PHE A 204 " =    1.015
peak=    3.438 closest distance to " CB  TRP A 179 " =    1.461
peak=    3.433 closest distance to " CB  THR A  31 " =    1.529
peak=    3.431 closest distance to " CD1 LEU A   5 " =    1.412
peak=    3.431 closest distance to " CB  PRO A  90 " =    1.086
peak=    3.430 closest distance to " CB  VAL A 202 " =    1.616
peak=    3.429 closest distance to " O   HOH Z 116 " =    1.099
peak=    3.428 closest distance to " O   HOH Z 130 " =    2.192
peak=    3.428 closest distance to " CB  ASN A  39 " =    0.808
peak=    3.424 closest distance to " O   HOH Z 132 " =    2.399
peak=    3.423 closest distance to " CA  GLY A 136 " =    1.120
peak=    3.423 closest distance to " ND2 ASN A 176 " =    0.846
peak=    3.423 closest distance to " O   HOH Z 296 " =    1.041
peak=    3.422 closest distance to " CA  ARG A 195 " =    1.275
peak=    3.421 closest distance to " O   HOH Z  69 " =    1.424
peak=    3.421 closest distance to " N   GLN A  73 " =    1.025
peak=    3.418 closest distance to " NH2 ARG A 269 " =    1.227
peak=    3.417 closest distance to " O   HOH Z 411 " =    3.210
peak=    3.417 closest distance to " NH2BARG A 190 " =    1.350
peak=    3.410 closest distance to " O   HOH Z   4 " =    1.469
peak=    3.408 closest distance to " CB  GLU A 128 " =    1.001
peak=    3.407 closest distance to " O   HOH Z 410 " =    1.603
peak=    3.403 closest distance to " O   HOH Z 172 " =    2.449
peak=    3.403 closest distance to " CB  ALA A 292 " =    0.910
peak=    3.401 closest distance to " O   HOH Z 193 " =    1.707
peak=    3.399 closest distance to " O   HOH Z 414 " =    1.341
peak=    3.395 closest distance to " OD1 ASN A  45 " =    1.340
peak=    3.385 closest distance to " CE  LYS A 119 " =    1.166
peak=    3.385 closest distance to " NH1AARG A 145 " =    1.157
peak=    3.383 closest distance to " CG2BVAL A 121 " =    0.701
peak=    3.383 closest distance to " O   HOH Z 352 " =    1.631
peak=    3.383 closest distance to " CE  MET A  93 " =    1.473
peak=    3.376 closest distance to " CB  ALA A 295 " =    1.862
peak=    3.372 closest distance to " O   HOH Z 389 " =    2.471
peak=    3.371 closest distance to " CB  ASP A 107 " =    1.195
peak=    3.367 closest distance to " CB  ARG A  79 " =    0.782
peak=    3.366 closest distance to " CA  ALA A 129 " =    1.269
peak=    3.364 closest distance to " CA  ALA A 160 " =    1.145
peak=    3.362 closest distance to " O   HOH Z 263 " =    1.217
peak=    3.362 closest distance to " CE  MET A  40 " =    1.049
peak=    3.359 closest distance to " O   HOH Z 290 " =    1.050
peak=    3.358 closest distance to " N   THR A  42 " =    1.496
peak=    3.348 closest distance to " O   HOH Z  21 " =    1.467
peak=    3.346 closest distance to " N   GLU A   2 " =    1.497
peak=    3.344 closest distance to " O   ASP A 238 " =    0.947
peak=    3.343 closest distance to " OD1 ASP A 200 " =    1.586
peak=    3.342 closest distance to " CB  ARG A 156 " =    1.259
peak=    3.341 closest distance to " CG  GLN A  89 " =    1.551
peak=    3.341 closest distance to " O   HOH Z  92 " =    1.131
peak=    3.334 closest distance to " O   PHE A 192 " =    1.320
peak=    3.332 closest distance to " CB  ASN A 142 " =    1.426
peak=    3.330 closest distance to " O   HOH Z   1 " =    1.755
peak=    3.329 closest distance to " O   HOH Z  76 " =    1.231
peak=    3.327 closest distance to " O   HOH Z 158 " =    2.674
peak=    3.326 closest distance to " CD2 TRP A 179 " =    1.412
peak=    3.323 closest distance to " CG  ARG A 156 " =    1.230
peak=    3.320 closest distance to " NE2 GLN A  73 " =    1.512
peak=    3.313 closest distance to " ND2 ASN A  60 " =    2.987
peak=    3.312 closest distance to " O   HOH Z 218 " =    1.714
peak=    3.312 closest distance to " CB  LEU A 228 " =    1.404
peak=    3.311 closest distance to " CA  CYS A 201 " =    1.063
peak=    3.306 closest distance to " CB  MET A  47 " =    1.121
peak=    3.306 closest distance to " O   HOH Z  78 " =    2.036
peak=    3.303 closest distance to " O   HOH Z  43 " =    1.163
peak=    3.303 closest distance to " O   HOH Z 214 " =    2.616
peak=    3.297 closest distance to " O   HOH Z 373 " =    1.529
peak=    3.296 closest distance to " CB  ASN A 110 " =    1.076
peak=    3.294 closest distance to " CA  LEU A 282 " =    1.223
peak=    3.287 closest distance to " O   HOH Z 216 " =    3.580
peak=    3.286 closest distance to " O   HOH Z 368 " =    0.849
peak=    3.285 closest distance to " C   ASN A 301 " =    0.884
peak=    3.284 closest distance to " CG  GLN A  11 " =    2.270
peak=    3.282 closest distance to " NZ  LYS A 117 " =    1.135
peak=    3.280 closest distance to " O   HOH Z  85 " =    2.620
peak=    3.279 closest distance to " CB  ASP A 124 " =    0.868
peak=    3.278 closest distance to " OE1 GLN A 240 " =    1.519
peak=    3.273 closest distance to " O   HOH Z   2 " =    1.933
peak=    3.272 closest distance to " CB  GLN A 278 " =    0.971
peak=    3.272 closest distance to " CZ3 TRP A  92 " =    1.088
peak=    3.267 closest distance to " CE1 TYR A 116 " =    1.540
peak=    3.257 closest distance to " CG  ARG A 159 " =    1.245
peak=    3.255 closest distance to " NH1 ARG A  14 " =    1.030
peak=    3.254 closest distance to " O   HOH Z 125 " =    1.435
peak=    3.252 closest distance to " N   TYR A  15 " =    1.102
peak=    3.251 closest distance to " O   HOH Z  52 " =    1.020
peak=    3.249 closest distance to " O   HOH Z 406 " =    1.290
peak=    3.246 closest distance to " O   HOH Z 222 " =    1.946
peak=    3.245 closest distance to " NE2 GLN A  58 " =    4.463
peak=    3.244 closest distance to " O   HOH Z  32 " =    2.141
peak=    3.242 closest distance to " CB  SER A 273 " =    0.886
peak=    3.239 closest distance to " CA  THR A  82 " =    1.082
peak=    3.235 closest distance to " OG ASER A 212 " =    1.898
peak=    3.230 closest distance to " O   HOH Z 356 " =    1.525
peak=    3.227 closest distance to " O   GLY A 211 " =    1.087
peak=    3.224 closest distance to " O   HOH Z 409 " =    4.910
peak=    3.222 closest distance to " O   HOH Z 343 " =    2.839
peak=    3.217 closest distance to " N   SER A 271 " =    1.072
peak=    3.217 closest distance to " N   TRP A  70 " =    0.920
peak=    3.216 closest distance to " CA  TRP A 150 " =    1.009
peak=    3.214 closest distance to " O   HOH Z  80 " =    1.409
peak=    3.212 closest distance to " OG  SER A 135 " =    1.235
peak=    3.211 closest distance to " CG1 VAL A 257 " =    1.409
peak=    3.211 closest distance to " CA  VAL A 153 " =    1.077
peak=    3.204 closest distance to " O   THR A 294 " =    1.159
peak=    3.199 closest distance to " O   HOH Z  53 " =    2.237
peak=    3.199 closest distance to " CB  TYR A 169 " =    0.719
peak=    3.199 closest distance to " O   HOH Z 177 " =    1.097
peak=    3.197 closest distance to " CD  LYS A 119 " =    1.839
peak=    3.195 closest distance to " O   HOH Z  44 " =    1.876
peak=    3.194 closest distance to " OE2 GLU A  53 " =    0.966
peak=    3.193 closest distance to " O   HOH Z 274 " =    2.472
peak=    3.184 closest distance to " CB  ALA A 248 " =    1.557
peak=    3.183 closest distance to " O  BHOH Z 338 " =    2.392
peak=    3.180 closest distance to " O   HOH Z 326 " =    3.285
peak=    3.180 closest distance to " O   HOH Z  10 " =    1.668
peak=    3.179 closest distance to " N   GLN A 122 " =    0.798
peak=    3.175 closest distance to " N   ASP A 162 " =    1.061
peak=    3.172 closest distance to " O   HOH Z  47 " =    1.581
peak=    3.171 closest distance to " N   ARG A 139 " =    1.074
peak=    3.171 closest distance to " OD2 ASP A 286 " =    2.629
peak=    3.169 closest distance to " O   HOH Z 251 " =    1.511
peak=    3.167 closest distance to " CD  LYS A 166 " =    1.561
peak=    3.167 closest distance to " CB  ALA A 233 " =    1.060
peak=    3.160 closest distance to " N   ASN A 127 " =    1.384
peak=    3.159 closest distance to " C   PHE A 208 " =    0.939
peak=    3.156 closest distance to " CB  LEU A 300 " =    0.991
peak=    3.155 closest distance to " O   HOH Z 104 " =    1.604
peak=    3.153 closest distance to " O   ILE A  20 " =    1.893
peak=    3.151 closest distance to " CZ3 TRP A 177 " =    1.158
peak=    3.136 closest distance to " OG  SER A  26 " =    1.476
peak=    3.134 closest distance to " N   VAL A 296 " =    1.787
peak=    3.134 closest distance to " O   HOH Z  41 " =    2.494
peak=    3.131 closest distance to " CG  LYS A 119 " =    1.042
peak=    3.130 closest distance to " CD1 LEU A 300 " =    0.933
peak=    3.129 closest distance to " CB  SER A  99 " =    0.843
peak=    3.123 closest distance to " O   HOH Z 118 " =    3.078
peak=    3.119 closest distance to " O   HOH Z 154 " =    1.358
peak=    3.115 closest distance to " O   HOH Z   9 " =    2.051
peak=    3.112 closest distance to " CB  HIS A 108 " =    0.839
peak=    3.105 closest distance to " CB  ALA A 248 " =    1.316
peak=    3.105 closest distance to " O   HOH Z 222 " =    1.742
peak=    3.095 closest distance to " CG2 VAL A 202 " =    1.279
peak=    3.093 closest distance to " O   HOH Z 344 " =    1.081
peak=    3.084 closest distance to " O   HOH Z  85 " =    1.200
peak=    3.075 closest distance to " CB BVAL A  41 " =    1.005
peak=    3.062 closest distance to " O   HOH Z 137 " =    1.667
peak=    3.055 closest distance to " O   HOH Z 148 " =    1.948
peak=    3.050 closest distance to " O   HOH Z 368 " =    1.944
peak=    3.048 closest distance to " CD1 LEU A  96 " =    1.056
peak=    3.016 closest distance to " O   HOH Z 303 " =    2.049
peak=    3.011 closest distance to " O   HOH Z 424 " =    2.173

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 225         
Filter by distance & map next to the model:
   mapped sites are within: 0.659 - 5.480
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 222 from: 225
   mapped sites are within: 0.721 - 5.480

peak=   -5.263 closest distance to " CD  ARG A 138 " =    1.292
peak=   -4.742 closest distance to " O   PRO A 198 " =    1.126
peak=   -4.687 closest distance to " CG2 VAL A 230 " =    0.749
peak=   -4.597 closest distance to " O   HOH Z  69 " =    1.694
peak=   -4.587 closest distance to " CB  GLN A  55 " =    1.150
peak=   -4.488 closest distance to " CB  VAL A 230 " =    0.950
peak=   -4.229 closest distance to " O   HOH Z 105 " =    2.042
peak=   -4.184 closest distance to " CD2 TYR A 293 " =    1.817
peak=   -4.131 closest distance to " O  BHOH Z  74 " =    0.844
peak=   -4.057 closest distance to " N   THR A 157 " =    1.508
peak=   -4.018 closest distance to " OG BSER A 134 " =    1.507
peak=   -3.957 closest distance to " O   HOH Z 147 " =    2.029
peak=   -3.952 closest distance to " CB  ASP A  27 " =    2.422
peak=   -3.892 closest distance to " O   HOH Z 352 " =    1.518
peak=   -3.891 closest distance to " CG  ARG A 219 " =    2.286
peak=   -3.885 closest distance to " O   HOH Z 275 " =    1.846
peak=   -3.870 closest distance to " C   GLU A   2 " =    1.947
peak=   -3.861 closest distance to " O   HOH Z 131 " =    3.766
peak=   -3.846 closest distance to " OE1 GLU A 277 " =    2.227
peak=   -3.837 closest distance to " O   HOH Z  39 " =    0.873
peak=   -3.829 closest distance to " O   HOH Z 415 " =    0.981
peak=   -3.828 closest distance to " O   HOH Z 276 " =    1.155
peak=   -3.815 closest distance to " CB  ALA A 131 " =    1.926
peak=   -3.782 closest distance to " CD1 LEU A 255 " =    2.904
peak=   -3.781 closest distance to " OG  SER A  97 " =    2.019
peak=   -3.759 closest distance to " NE2 GLN A  55 " =    1.050
peak=   -3.748 closest distance to " O   SER A 135 " =    1.675
peak=   -3.731 closest distance to " CA  ASN A 127 " =    1.264
peak=   -3.729 closest distance to " O   HOH Z 411 " =    5.220
peak=   -3.706 closest distance to " CB  TYR A  68 " =    1.205
peak=   -3.696 closest distance to " NE2 GLN A 223 " =    1.568
peak=   -3.691 closest distance to " CB  ASP A 132 " =    2.601
peak=   -3.681 closest distance to " CE2 TYR A  30 " =    2.658
peak=   -3.680 closest distance to " O   SER A 245 " =    1.415
peak=   -3.677 closest distance to " O   ALA A  51 " =    1.258
peak=   -3.674 closest distance to " CD1 TYR A 247 " =    2.657
peak=   -3.672 closest distance to " O   HOH Z 100 " =    0.979
peak=   -3.664 closest distance to " O   HOH Z 216 " =    1.603
peak=   -3.651 closest distance to " CZ2 TRP A  92 " =    2.725
peak=   -3.643 closest distance to " CD  ARG A  14 " =    3.069
peak=   -3.639 closest distance to " CG  ARG A 138 " =    1.137
peak=   -3.637 closest distance to " C   HIS A 108 " =    1.229
peak=   -3.629 closest distance to " CG2 ILE A 120 " =    1.223
peak=   -3.627 closest distance to " CG2AVAL A  41 " =    2.761
peak=   -3.624 closest distance to " N   VAL A  72 " =    2.210
peak=   -3.622 closest distance to " O   HOH Z  53 " =    1.700
peak=   -3.619 closest distance to " OG  SER A  87 " =    1.660
peak=   -3.618 closest distance to " C   VAL A  72 " =    0.818
peak=   -3.613 closest distance to " O   HOH Z 128 " =    2.429
peak=   -3.590 closest distance to " O   HOH Z  24 " =    1.017
peak=   -3.589 closest distance to " C   ARG A 269 " =    1.235
peak=   -3.565 closest distance to " O   ALA A  10 " =    1.520
peak=   -3.564 closest distance to " O   HOH Z 193 " =    0.750
peak=   -3.560 closest distance to " O   SER A  22 " =    2.500
peak=   -3.545 closest distance to " N   GLN A  58 " =    1.325
peak=   -3.531 closest distance to " O   HOH Z 163 " =    1.979
peak=   -3.526 closest distance to " CE2 PHE A 218 " =    2.524
peak=   -3.520 closest distance to " CD  PRO A 213 " =    2.199
peak=   -3.518 closest distance to " O   HOH Z 359 " =    3.276
peak=   -3.508 closest distance to " CG1 VAL A 265 " =    2.533
peak=   -3.507 closest distance to " O   HOH Z 407 " =    2.477
peak=   -3.507 closest distance to " CB  ALA A  43 " =    2.483
peak=   -3.498 closest distance to " CG2 ILE A  20 " =    2.624
peak=   -3.489 closest distance to " NH2 ARG A  79 " =    2.264
peak=   -3.488 closest distance to " O   HOH Z   9 " =    2.358
peak=   -3.483 closest distance to " N   SER A 206 " =    2.024
peak=   -3.483 closest distance to " O   LEU A 300 " =    2.316
peak=   -3.478 closest distance to " O   HOH Z 203 " =    1.182
peak=   -3.471 closest distance to " CG  GLN A  73 " =    1.442
peak=   -3.469 closest distance to " O   HOH Z 404 " =    1.580
peak=   -3.465 closest distance to " O   HOH Z  60 " =    1.790
peak=   -3.463 closest distance to " O   HOH Z 159 " =    1.179
peak=   -3.461 closest distance to " O   HOH Z 385 " =    1.446
peak=   -3.460 closest distance to " O   HOH Z  32 " =    2.086
peak=   -3.457 closest distance to " O   HOH Z 134 " =    4.287
peak=   -3.456 closest distance to " O   ALA A  84 " =    1.664
peak=   -3.450 closest distance to " CD  LYS A 166 " =    2.558
peak=   -3.448 closest distance to " CG  LEU A   5 " =    0.984
peak=   -3.448 closest distance to " CG  GLN A 144 " =    1.332
peak=   -3.448 closest distance to " OD2 ASP A 171 " =    1.659
peak=   -3.437 closest distance to " CA  GLY A 241 " =    2.327
peak=   -3.429 closest distance to " O   PRO A 163 " =    1.889
peak=   -3.424 closest distance to " CG2 VAL A 296 " =    2.255
peak=   -3.415 closest distance to " O   HOH Z 368 " =    1.191
peak=   -3.414 closest distance to " CB  ALA A 248 " =    2.086
peak=   -3.412 closest distance to " CG2 ILE A 120 " =    0.976
peak=   -3.401 closest distance to " O   HOH Z 165 " =    2.221
peak=   -3.401 closest distance to " OE2 GLU A 152 " =    1.226
peak=   -3.401 closest distance to " O   HOH Z 133 " =    1.442
peak=   -3.398 closest distance to " CA  HIS A 207 " =    1.166
peak=   -3.397 closest distance to " O   HOH Z 174 " =    2.971
peak=   -3.395 closest distance to " CG  TRP A 266 " =    1.851
peak=   -3.393 closest distance to " OH  TYR A 247 " =    1.429
peak=   -3.390 closest distance to " O   HOH Z 389 " =    1.173
peak=   -3.387 closest distance to " O   HOH Z 292 " =    1.739
peak=   -3.386 closest distance to " CD2 PHE A  61 " =    1.908
peak=   -3.382 closest distance to " CG  GLN A  88 " =    1.124
peak=   -3.382 closest distance to " CB  PRO A 243 " =    2.662
peak=   -3.381 closest distance to " CG  PRO A 163 " =    2.777
peak=   -3.381 closest distance to " CG  PRO A 243 " =    1.655
peak=   -3.379 closest distance to " CB  ALA A 114 " =    2.509
peak=   -3.377 closest distance to " CG  MET A 105 " =    0.910
peak=   -3.375 closest distance to " ND2 ASN A 285 " =    2.113
peak=   -3.373 closest distance to " CG  ARG A 259 " =    2.366
peak=   -3.372 closest distance to " NE1 TRP A 177 " =    1.891
peak=   -3.364 closest distance to " OD1 ASN A  69 " =    0.832
peak=   -3.363 closest distance to " CB  ALA A   9 " =    2.496
peak=   -3.361 closest distance to " O   HOH Z 298 " =    2.926
peak=   -3.361 closest distance to " O   HOH Z 238 " =    0.881
peak=   -3.361 closest distance to " CZ2 TRP A 274 " =    0.980
peak=   -3.360 closest distance to " CG2BVAL A  41 " =    2.565
peak=   -3.357 closest distance to " O   HOH Z 268 " =    0.721
peak=   -3.354 closest distance to " CB  TRP A  85 " =    2.383
peak=   -3.348 closest distance to " O   HOH Z 427 " =    1.868
peak=   -3.348 closest distance to " CD2 TYR A 116 " =    2.231
peak=   -3.344 closest distance to " CZ3 TRP A 274 " =    2.301
peak=   -3.340 closest distance to " O   HOH Z 300 " =    1.189
peak=   -3.339 closest distance to " O   HOH Z 165 " =    1.654
peak=   -3.339 closest distance to " N   PRO A  54 " =    1.004
peak=   -3.337 closest distance to " O   HOH Z  64 " =    1.249
peak=   -3.336 closest distance to " O   ALA A   9 " =    1.138
peak=   -3.331 closest distance to " CE  MET A 188 " =    2.299
peak=   -3.330 closest distance to " O   HOH Z 394 " =    1.673
peak=   -3.326 closest distance to " O   HOH Z 286 " =    1.623
peak=   -3.325 closest distance to " CD2 LEU A   5 " =    1.058
peak=   -3.317 closest distance to " CG1 VAL A 125 " =    2.345
peak=   -3.313 closest distance to " O   ASN A 301 " =    1.236
peak=   -3.311 closest distance to " CD  GLU A 277 " =    1.180
peak=   -3.309 closest distance to " O   HOH Z 428 " =    1.459
peak=   -3.302 closest distance to " NZ  LYS A 289 " =    1.804
peak=   -3.301 closest distance to " CD1 TYR A 214 " =    1.496
peak=   -3.300 closest distance to " O   HOH Z 389 " =    2.494
peak=   -3.293 closest distance to " CG2 VAL A 202 " =    2.734
peak=   -3.288 closest distance to " CD1 TRP A 179 " =    1.188
peak=   -3.287 closest distance to " O   HOH Z  68 " =    1.484
peak=   -3.285 closest distance to " O   HOH Z 111 " =    4.738
peak=   -3.281 closest distance to " O   HOH Z 149 " =    1.418
peak=   -3.279 closest distance to " CE1 TYR A 247 " =    2.562
peak=   -3.278 closest distance to " O   HOH Z 385 " =    0.856
peak=   -3.278 closest distance to " ND2 ASN A  69 " =    1.717
peak=   -3.278 closest distance to " N   ALA A  43 " =    2.434
peak=   -3.278 closest distance to " O   HOH Z 186 " =    1.516
peak=   -3.275 closest distance to " C   ASN A 187 " =    1.972
peak=   -3.271 closest distance to " O   HOH Z  52 " =    1.696
peak=   -3.270 closest distance to " CZ  PHE A  59 " =    1.846
peak=   -3.269 closest distance to " O   HOH Z 377 " =    1.111
peak=   -3.266 closest distance to " O   HOH Z 166 " =    1.470
peak=   -3.266 closest distance to " O   TRP A  92 " =    1.885
peak=   -3.263 closest distance to " O   TYR A 172 " =    1.635
peak=   -3.261 closest distance to " O   ILE A  49 " =    1.488
peak=   -3.261 closest distance to " CZ  TYR A 169 " =    1.972
peak=   -3.256 closest distance to " O   HOH Z 281 " =    2.558
peak=   -3.253 closest distance to " O   HOH Z 231 " =    2.028
peak=   -3.252 closest distance to " NH2BARG A 102 " =    0.894
peak=   -3.252 closest distance to " CG2 ILE A 151 " =    2.575
peak=   -3.251 closest distance to " CZ  PHE A  38 " =    2.183
peak=   -3.250 closest distance to " O   HOH Z 298 " =    3.916
peak=   -3.248 closest distance to " O   HOH Z 295 " =    2.141
peak=   -3.247 closest distance to " O   GLY A 203 " =    2.481
peak=   -3.242 closest distance to " CG2 VAL A 189 " =    1.987
peak=   -3.239 closest distance to " CG  LEU A 281 " =    1.870
peak=   -3.235 closest distance to " CA  GLY A 133 " =    1.937
peak=   -3.234 closest distance to " CD  ARG A 156 " =    1.893
peak=   -3.233 closest distance to " OG  SER A 245 " =    1.603
peak=   -3.233 closest distance to " O   ARG A 145 " =    1.326
peak=   -3.224 closest distance to " O   HOH Z 189 " =    1.195
peak=   -3.223 closest distance to " O   HOH Z 414 " =    2.198
peak=   -3.223 closest distance to " N   ALA A   1 " =    1.510
peak=   -3.221 closest distance to " O   PRO A 243 " =    2.528
peak=   -3.221 closest distance to " O   HOH Z 371 " =    1.325
peak=   -3.215 closest distance to " C   ILE A 239 " =    1.848
peak=   -3.213 closest distance to " O   HOH Z 111 " =    1.703
peak=   -3.211 closest distance to " SG BCYS A 201 " =    2.461
peak=   -3.206 closest distance to " O   GLY A  80 " =    2.527
peak=   -3.197 closest distance to " C   ASN A 285 " =    2.041
peak=   -3.195 closest distance to " N   GLU A 277 " =    1.432
peak=   -3.193 closest distance to " O   ASP A 191 " =    1.939
peak=   -3.187 closest distance to " OD2 ASP A 171 " =    2.657
peak=   -3.185 closest distance to " CD1 TRP A  85 " =    1.120
peak=   -3.185 closest distance to " CG1 VAL A 197 " =    2.559
peak=   -3.179 closest distance to " CA  ASN A 110 " =    0.985
peak=   -3.176 closest distance to " O   HOH Z  11 " =    1.767
peak=   -3.175 closest distance to " O   HOH Z 398 " =    1.107
peak=   -3.175 closest distance to " O   HOH Z 151 " =    1.139
peak=   -3.171 closest distance to " OG BSER A  99 " =    1.476
peak=   -3.170 closest distance to " C   MET A 188 " =    1.675
peak=   -3.167 closest distance to " O   HOH Z  28 " =    1.338
peak=   -3.163 closest distance to " CD1 LEU A 297 " =    2.323
peak=   -3.162 closest distance to " CA  GLY A 241 " =    3.291
peak=   -3.160 closest distance to " NH2AARG A 275 " =    5.051
peak=   -3.158 closest distance to " O   ASP A 253 " =    1.870
peak=   -3.145 closest distance to " O   HOH Z 144 " =    1.010
peak=   -3.141 closest distance to " ND2 ASN A 187 " =    1.542
peak=   -3.140 closest distance to " NH2 ARG A 156 " =    2.446
peak=   -3.140 closest distance to " CG1BVAL A  41 " =    2.249
peak=   -3.135 closest distance to " CB  ALA A  10 " =    2.349
peak=   -3.133 closest distance to " OD2 ASP A 272 " =    1.522
peak=   -3.132 closest distance to " O   HOH Z 331 " =    0.946
peak=   -3.131 closest distance to " CZ  ARG A  66 " =    1.684
peak=   -3.127 closest distance to " O   HOH Z 350 " =    2.548
peak=   -3.125 closest distance to " O   HOH Z 177 " =    2.429
peak=   -3.121 closest distance to " CG1 ILE A 263 " =    2.181
peak=   -3.112 closest distance to " CB  SER A 210 " =    1.093
peak=   -3.104 closest distance to " OD2 ASP A 191 " =    1.524
peak=   -3.102 closest distance to " NE2 GLN A 194 " =    1.948
peak=   -3.101 closest distance to " OE1 GLN A  88 " =    1.145
peak=   -3.100 closest distance to " CD  LYS A 289 " =    2.220
peak=   -3.096 closest distance to " NH2 ARG A 219 " =    1.777
peak=   -3.090 closest distance to " ND2 ASN A 173 " =    1.599
peak=   -3.089 closest distance to " CA  GLN A  58 " =    1.108
peak=   -3.088 closest distance to " CA  GLY A  57 " =    2.107
peak=   -3.085 closest distance to " CG2 ILE A 120 " =    1.723
peak=   -3.081 closest distance to " CG1 ILE A 234 " =    1.233
peak=   -3.081 closest distance to " CB  SER A  62 " =    5.480
peak=   -3.078 closest distance to " O   THR A  52 " =    1.162
peak=   -3.069 closest distance to " CZ2 TRP A  70 " =    2.404
peak=   -3.068 closest distance to " O   HOH Z 200 " =    3.661
peak=   -3.063 closest distance to " O   HOH Z 236 " =    1.290
peak=   -3.052 closest distance to " O   HOH Z 359 " =    1.841
peak=   -3.049 closest distance to " CG1BVAL A 121 " =    1.809
peak=   -3.047 closest distance to " CG1 VAL A 112 " =    2.624
peak=   -3.014 closest distance to " O   HOH Z 128 " =    1.940

================= 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    :  0.5025 0.4916   6.302745e+00   6.286885e+00
   1_bss:  0.4941 0.4793   6.298475e+00   6.280151e+00
   1_xyz:  0.4272 0.4520   6.223800e+00   6.246946e+00
   1_adp:  0.3876 0.4494   6.176611e+00   6.244940e+00
   1_occ:  0.3872 0.4500   6.176364e+00   6.245244e+00
   2_bss:  0.3858 0.4471   6.178012e+00   6.245392e+00
   2_xyz:  0.3205 0.3923   6.036741e+00   6.162272e+00
   2_adp:  0.2999 0.3796   5.999221e+00   6.135556e+00
   2_occ:  0.2997 0.3801   5.999510e+00   6.136240e+00
   3_bss:  0.2985 0.3783   6.000751e+00   6.136220e+00
   3_xyz:  0.2419 0.3056   5.816498e+00   5.984157e+00
   3_adp:  0.2183 0.2941   5.747253e+00   5.947096e+00
   3_occ:  0.2183 0.2939   5.746511e+00   5.946079e+00
   4_bss:  0.2178 0.2938   5.746236e+00   5.946537e+00
   4_xyz:  0.1722 0.2400   5.543815e+00   5.775437e+00
   4_adp:  0.1580 0.2190   5.458608e+00   5.693261e+00
   4_occ:  0.1578 0.2185   5.457456e+00   5.691837e+00
   5_bss:  0.1580 0.2188   5.456364e+00   5.690734e+00
   5_xyz:  0.1416 0.1964   5.356182e+00   5.593472e+00
   5_adp:  0.1369 0.1876   5.318402e+00   5.550935e+00
   5_occ:  0.1368 0.1874   5.317709e+00   5.550006e+00
   5_bss:  0.1368 0.1874   5.317527e+00   5.549830e+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:  0.363  20.000   5.277   8.169   9.650   0.000   0.000   0.000
   1_xyz:  0.363  20.000   5.277   8.169   9.650   0.000   0.000   0.000
   1_adp:  0.363  20.000   5.277   8.169   9.650   0.000   0.000   0.000
   1_occ:  0.363  20.000   5.277   8.169   9.650   0.000   0.000   0.000
   2_bss:  0.346  36.257   2.833   4.927   6.328   0.000   0.000   0.000
   2_xyz:  0.346  36.257   2.833   4.927   6.328   0.000   0.000   0.000
   2_adp:  0.346  36.257   2.833   4.927   6.328   0.000   0.000   0.000
   2_occ:  0.346  36.257   2.833   4.927   6.328   0.000   0.000   0.000
   3_bss:  0.351  59.288   1.490   2.569   4.043   0.000   0.000   0.000
   3_xyz:  0.351  59.288   1.490   2.569   4.043   0.000   0.000   0.000
   3_adp:  0.351  59.288   1.490   2.569   4.043   0.000   0.000   0.000
   3_occ:  0.351  59.288   1.490   2.569   4.043   0.000   0.000   0.000
   4_bss:  0.331  59.289   0.603   1.318   3.001   0.000   0.000   0.000
   4_xyz:  0.331  59.289   0.603   1.318   3.001   0.000   0.000   0.000
   4_adp:  0.331  59.289   0.603   1.318   3.001   0.000   0.000   0.000
   4_occ:  0.331  59.289   0.603   1.318   3.001   0.000   0.000   0.000
   5_bss:  0.325  59.289   0.448   0.627   2.598   0.000   0.000   0.000
   5_xyz:  0.325  59.289   0.448   0.627   2.598   0.000   0.000   0.000
   5_adp:  0.325  59.289   0.448   0.627   2.598   0.000   0.000   0.000
   5_occ:  0.325  59.289   0.448   0.627   2.598   0.000   0.000   0.000
   5_bss:  0.325  60.417  -0.748  -0.678   1.426  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  63.512 0.3474  0.4165    78650.507
   1_bss:  62.892 0.3546  0.5271    76681.720
   1_xyz:  54.817 0.4582  0.6686    63063.932
   1_adp:  54.183 0.4659  0.7505    62429.910
   1_occ:  54.321 0.4641  0.7465    62617.926
   2_bss:  54.116 0.4665  0.6790    62210.571
   2_xyz:  44.234 0.5898  0.8534    44468.425
   2_adp:  41.726 0.6209  0.8919    40842.946
   2_occ:  41.804 0.6199  0.8902    40919.117
   3_bss:  41.637 0.6220  0.8330    40780.614
   3_xyz:  31.910 0.7354  0.9601    25407.141
   3_adp:  29.959 0.7575  0.9683    23042.139
   3_occ:  29.926 0.7579  0.9684    22976.423
   4_bss:  29.909 0.7580  0.9326    23003.177
   4_xyz:  24.173 0.8188  0.9787    15103.481
   4_adp:  21.485 0.8467  0.9828    12559.719
   4_occ:  21.444 0.8471  0.9827    12517.189
   5_bss:  21.401 0.8474  0.9685    12470.418
   5_xyz:  18.764 0.8730  0.9812     9957.582
   5_adp:  17.578 0.8845  0.9757     9189.459
   5_occ:  17.554 0.8848  0.9756     9158.453
   5_bss:  17.548 0.8848  0.9724     9155.495
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3578e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3578e+01
   1_xyz:   1.769  0.014  0.108 18.441  0.006  4.105   1.5261e-01
   1_adp:   1.769  0.014  0.108 18.441  0.006  4.105   1.5261e-01
   1_occ:   1.769  0.014  0.108 18.441  0.006  4.105   1.5261e-01
   2_bss:   1.769  0.014  0.108 18.441  0.006  4.105   1.5261e-01
   2_xyz:   1.240  0.009  0.084 16.553  0.005  4.124   9.6693e-02
   2_adp:   1.240  0.009  0.084 16.553  0.005  4.124   9.6693e-02
   2_occ:   1.240  0.009  0.084 16.553  0.005  4.124   9.6693e-02
   3_bss:   1.240  0.009  0.084 16.553  0.005  4.124   9.6693e-02
   3_xyz:   1.107  0.008  0.082 15.670  0.004  4.114   7.4832e-02
   3_adp:   1.107  0.008  0.082 15.670  0.004  4.114   7.4832e-02
   3_occ:   1.107  0.008  0.082 15.670  0.004  4.114   7.4832e-02
   4_bss:   1.107  0.008  0.082 15.670  0.004  4.114   7.4832e-02
   4_xyz:   1.019  0.007  0.076 15.723  0.004  4.122   6.4175e-02
   4_adp:   1.019  0.007  0.076 15.723  0.004  4.122   6.4175e-02
   4_occ:   1.019  0.007  0.076 15.723  0.004  4.122   6.4175e-02
   5_bss:   1.019  0.007  0.076 15.723  0.004  4.122   6.4175e-02
   5_xyz:   0.907  0.006  0.067 15.572  0.003  4.112   5.4403e-02
   5_adp:   0.907  0.006  0.067 15.572  0.003  4.112   5.4403e-02
   5_occ:   0.907  0.006  0.067 15.572  0.003  4.112   5.4403e-02
   5_bss:   0.907  0.006  0.067 15.572  0.003  4.112   5.4403e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9431e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9431e+00
   1_xyz:  13.970  0.194  0.428 84.592  0.036  2.084   1.0353e-01
   1_adp:  13.970  0.194  0.428 84.592  0.036  2.084   1.0353e-01
   1_occ:  13.970  0.194  0.428 84.592  0.036  2.084   1.0353e-01
   2_bss:  13.970  0.194  0.428 84.592  0.036  2.084   1.0353e-01
   2_xyz:   7.304  0.074  0.298 85.145  0.034  2.014   6.1366e-02
   2_adp:   7.304  0.074  0.298 85.145  0.034  2.014   6.1366e-02
   2_occ:   7.304  0.074  0.298 85.145  0.034  2.014   6.1366e-02
   3_bss:   7.304  0.074  0.298 85.145  0.034  2.014   6.1366e-02
   3_xyz:   6.896  0.050  0.312 81.226  0.024  2.269   1.0625e-01
   3_adp:   6.896  0.050  0.312 81.226  0.024  2.269   1.0625e-01
   3_occ:   6.896  0.050  0.312 81.226  0.024  2.269   1.0625e-01
   4_bss:   6.896  0.050  0.312 81.226  0.024  2.269   1.0625e-01
   4_xyz:   6.686  0.052  0.239 87.717  0.048  2.362   6.8756e-02
   4_adp:   6.686  0.052  0.239 87.717  0.048  2.362   6.8756e-02
   4_occ:   6.686  0.052  0.239 87.717  0.048  2.362   6.8756e-02
   5_bss:   6.686  0.052  0.239 87.717  0.048  2.362   6.8756e-02
   5_xyz:   6.586  0.045  0.215 83.183  0.033  2.375   3.5095e-02
   5_adp:   6.586  0.045  0.215 83.183  0.033  2.375   3.5095e-02
   5_occ:   6.586  0.045  0.215 83.183  0.033  2.375   3.5095e-02
   5_bss:   6.586  0.045  0.215 83.183  0.033  2.375   3.5095e-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:  89.10   0.00  15.93  73.22   0.00  14.25  89.10   0.00  25.08
   1_occ:  89.10   0.00  15.93  73.22   0.00  14.25  89.10   0.00  25.08
   2_bss:  89.10   0.00  15.93  73.22   0.00  14.25  89.10   0.00  25.08
   2_xyz:  89.10   0.00  15.93  73.22   0.00  14.25  89.10   0.00  25.08
   2_adp:  92.05   0.00  15.40  64.34   0.00  12.65  92.05   0.00  30.38
   2_occ:  92.05   0.00  15.40  64.34   0.00  12.65  92.05   0.00  30.38
   3_bss:  92.05   0.00  15.40  64.34   0.00  12.65  92.05   0.00  30.38
   3_xyz:  92.05   0.00  15.40  64.34   0.00  12.65  92.05   0.00  30.38
   3_adp: 106.53   0.00  17.21  84.70   0.00  12.44 106.53   0.00  43.21
   3_occ: 106.53   0.00  17.21  84.70   0.00  12.44 106.53   0.00  43.21
   4_bss: 106.53   0.00  17.21  84.70   0.00  12.44 106.53   0.00  43.21
   4_xyz: 106.53   0.00  17.21  84.70   0.00  12.44 106.53   0.00  43.21
   4_adp: 109.22   0.00  16.50  91.63   0.00  11.12 109.22   2.62  45.75
   4_occ: 109.22   0.00  16.50  91.63   0.00  11.12 109.22   2.62  45.75
   5_bss: 109.22   0.00  16.50  91.63   0.00  11.12 109.22   2.62  45.75
   5_xyz: 109.22   0.00  16.50  91.63   0.00  11.12 109.22   2.62  45.75
   5_adp: 108.91   0.00  15.92  94.59   0.00  10.57 108.91   3.39  45.07
   5_occ: 108.91   0.00  15.92  94.59   0.00  10.57 108.91   3.39  45.07
   5_bss: 110.04   1.13  17.05  95.72   1.13  11.70 110.04   4.52  46.19
------------------------------------------------------------------------
 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:    1.312    0.033    0.413
   1_adp:    1.312    0.033    0.413
   1_occ:    1.312    0.033    0.413
   2_bss:    1.312    0.033    0.413
   2_xyz:    1.809    0.025    0.584
   2_adp:    1.809    0.025    0.584
   2_occ:    1.809    0.025    0.584
   3_bss:    1.809    0.025    0.584
   3_xyz:    1.759    0.038    0.694
   3_adp:    1.759    0.038    0.694
   3_occ:    1.759    0.038    0.694
   4_bss:    1.759    0.038    0.694
   4_xyz:    1.691    0.036    0.789
   4_adp:    1.691    0.036    0.789
   4_occ:    1.691    0.036    0.789
   5_bss:    1.691    0.036    0.789
   5_xyz:    1.796    0.045    0.824
   5_adp:    1.796    0.045    0.824
   5_occ:    1.796    0.045    0.824
   5_bss:    1.796    0.045    0.824
------------------------------------------------------------------------

CPU time actual refinement: 337.38


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/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_504/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_504/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 337.22 
  Macro-tasks:
    bulk solvent and scale       = 41.12  
    individual site refinement   = 138.39 
    weights calculation          = 32.33  
    collect and process          = 6.61   
    model show statistics        = 0.15   
    TOTAL for macro-tasks        = 218.60 
  Micro-tasks:
    mask                            = 2.36   
    f_calc                          = 104.99 
    alpha_beta                      = 8.26   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 114.27 
    fmodel                         = 7.56   
    r_factors                      = 0.25   
    phase_errors                   = 10.15  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 249.30 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.787 micro seconds
Total CPU time: 5.85 minutes
from_scatterers_fft:    636 calls, 104.50 s
gradients_fft:          580 calls, 101.59 s

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

# Date 2008-01-16 Time 01:45:01 PST -0800 (1200476701.16 s)
Start R-work = 0.5025, R-free = 0.4916 (no bulk solvent and anisotropic scale)
Final R-work = 0.1527, R-free = 0.2022 (no bulk solvent and anisotropic scale)

Start R-work = 0.4941, R-free = 0.4793
Final R-work = 0.1368, R-free = 0.1874