# Date 2008-01-16 Time 02:43:32 PST -0800 (1200480212.31 s)
#phil __OFF__

Command line arguments: "../948.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 7644
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 948

-------------------------------------------------------------------------------
  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: (70.9525, 47.8686, 85.0941, 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: 3.26, 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: (70.9525, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0395 1.97144
Completeness in resolution range: 0.931789
Completeness with d_max=infinity: 0.929005

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0395
                             d_min =   1.9714

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: (70.9525, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0395 1.97144
Completeness in resolution range: 0.931789
Completeness with d_max=infinity: 0.929005

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0399 -  4.2190 [2212/2241]  1993   219   9.9%
  bin  2:  4.2190 -  3.3611 [2111/2134]  1900   211  10.0%
  bin  3:  3.3611 -  2.9398 [2093/2118]  1880   213  10.2%
  bin  4:  2.9398 -  2.6727 [2072/2088]  1869   203   9.8%
  bin  5:  2.6727 -  2.4820 [2062/2106]  1853   209  10.1%
  bin  6:  2.4820 -  2.3362 [2052/2080]  1851   201   9.8%
  bin  7:  2.3362 -  2.2196 [2025/2061]  1821   204  10.1%
  bin  8:  2.2196 -  2.1233 [2023/2065]  1821   202  10.0%
  bin  9:  2.1233 -  2.0417 [2030/2075]  1827   203  10.0%
  bin 10:  2.0417 -  1.9714 [ 909/2055]   815    94  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/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:
        1.61 -     2.27: 16
        2.27 -     2.93: 1513
        2.93 -     3.58: 4449
        3.58 -     4.24: 9132
        4.24 -     4.90: 13050
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.609 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.637 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.743 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.777 3.040 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28155 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_948/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/model_refine_001.geo

CPU time processing inputs: 9.15


============================ 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 = 70.9525 47.8686 85.09415 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: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4900   r_free= 0.4811   ksol= 0.00   Bsol= 0.00   scale= 0.782    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.292640                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0399 -  4.7060 0.99   1433  161 0.4034 0.4074      6.6141      6.6137|
|  2:  4.7060 -  3.7544 0.99   1374  147 0.4146 0.4370      6.8264      6.8485|
|  3:  3.7544 -  3.2855 0.99   1357  156 0.4639 0.4003      6.6951      6.6676|
|  4:  3.2855 -  2.9876 0.99   1339  146 0.4773 0.4582       6.519      6.5053|
|  5:  2.9876 -  2.7749 0.98   1336  149 0.5248 0.5312      6.3839      6.3748|
|  6:  2.7749 -  2.6122 0.99   1333  147 0.5136 0.4914      6.2825      6.1889|
|  7:  2.6122 -  2.4820 0.98   1323  149 0.5154 0.4557      6.2595      6.1801|
|  8:  2.4820 -  2.3744 0.99   1305  142 0.5289 0.5382      6.1508      6.1936|
|  9:  2.3744 -  2.2833 0.99   1333  153 0.5517 0.5465      6.1446      6.1482|
| 10:  2.2833 -  2.2048 0.98   1304  143 0.5092 0.5526      6.0927      6.1438|
| 11:  2.2048 -  2.1360 0.97   1293  138 0.5228 0.5114      6.0322      5.9945|
| 12:  2.1360 -  2.0751 0.99   1308  153 0.5441 0.5276      5.9483       5.978|
| 13:  2.0751 -  2.0206 0.92   1230  136 0.5451 0.5478      5.8756      5.8302|
| 14:  2.0206 -  1.9714 0.27    362   39 0.5791 0.5117      5.8381      5.7682|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0399 -  4.7060  1433   161  0.68  36.33   0.79     0.71      78580.50|
|  2:  4.7060 -  3.7544  1374   147  0.68  37.06   0.87     0.74     111827.95|
|  3:  3.7544 -  3.2855  1357   156  0.57  46.15   0.81     0.68     120053.95|
|  4:  3.2855 -  2.9876  1339   146  0.48  53.38   0.79     0.58     105781.91|
|  5:  2.9876 -  2.7749  1336   149  0.40  59.88   0.72     0.49      86087.09|
|  6:  2.7749 -  2.6122  1333   147  0.40  59.76   0.73     0.47      70467.17|
|  7:  2.6122 -  2.4820  1323   149  0.40  59.72   0.73     0.45      62153.49|
|  8:  2.4820 -  2.3744  1305   142  0.34  64.52   0.70     0.40      60395.30|
|  9:  2.3744 -  2.2833  1333   153  0.25  71.16   0.71     0.31      60601.92|
| 10:  2.2833 -  2.2048  1304   143  0.23  72.83   0.76     0.27      58279.64|
| 11:  2.2048 -  2.1360  1293   138  0.22  73.52   0.76     0.28      52612.47|
| 12:  2.1360 -  2.0751  1308   153  0.23  72.70   0.73     0.30      46954.65|
| 13:  2.0751 -  2.0206  1230   136  0.21  74.67   0.71     0.26      40782.34|
| 14:  2.0206 -  1.9714   362    39  0.15  78.96   0.69     0.19      36910.99|
|alpha:            min =        0.19 max =            0.74 mean =         0.46|
|beta:             min =    36910.99 max =       120053.95 mean =     73201.95|
|figures of merit: min =        0.00 max =            1.00 mean =         0.39|
|phase err.(work): min =        0.00 max =           89.98 mean =        60.14|
|phase err.(test): min =        0.00 max =           89.97 mean =        60.32|
|-----------------------------------------------------------------------------|

============================== 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 = 16.390675             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.314   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.526614              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.592   (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 |  1.100 -  1.480:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.480 -  1.860:        9 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.860 -  2.240:      131 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.240 -  2.620:      589 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.620 -  3.000:     1388 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.000 -  3.380:     2503 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.380 -  3.760:     3913 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.760 -  4.140:     5118 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.140 -  4.520:     6620 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.520 -  4.900:     7922 |
|-----------------------------------------------------------------------------|
|-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 |       53.926 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.100 |       1.974 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    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 = 12.055)------------------------------------------|
|    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: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4948   r_free= 0.4877   ksol= 0.00   Bsol= 0.00   scale= 0.753    |
|                                                                             |
| 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:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.293555                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4828   r_free= 0.4708   ksol= 0.30   Bsol= 20.00   scale= 0.966   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.54,10.91,7.18,0.00,0.00,0.00); trace/3= 8.21                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.289285                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.279519             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.178   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.262670              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.120   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4828      final r-factor (work) = 0.4160          |
| start r-factor (free) = 0.4708      final r-factor (free) = 0.4384          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 98.8324 = 14.28 * 0.50 * 6.2896 + 1.00 * 53.9262                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.5437 = 14.28 * 0.50 * 6.2177 + 1.00 * 0.1509                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4160      final r-factor (work) = 0.3738          |
| start r-factor (free) = 0.4384      final r-factor (free) = 0.4236          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.8656 = 1.26 * 1.00 * 6.2177 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.7909 = 1.26 * 1.00 * 6.1567 + 1.00 * 0.0170                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.63  13.97    None  None   None       |
|    all(noH): 2823   0      0.00    107.63  13.97    None  None   None       |
|    Sol.    : 438    0      0.00    107.63  26.23    None  None   None       |
|    Mac.    : 2385   0      0.00    75.06   11.72    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 -  10.763: 1442   |   5:    53.813 -  64.576:   22        |
|      1:    10.763 -  21.525:  802   |   6:    64.576 -  75.338:   16        |
|      2:    21.525 -  32.288:  332   |   7:    75.338 -  86.101:    4        |
|      3:    32.288 -  43.050:  146   |   8:    86.101 -  96.863:    0        |
|      4:    43.050 -  53.813:   58   |   9:    96.863 - 107.626:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3738 r_free = 0.4236             target_work(ml) = 6.143         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3735 r_free = 0.4244             target_work(ml) = 6.142         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3735   r_free= 0.4244   ksol= 0.30   Bsol= 20.00   scale= 1.079   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.54,10.91,7.18,0.00,0.00,0.00); trace/3= 8.21                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.142248                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3720   r_free= 0.4195   ksol= 0.30   Bsol= 34.47   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.42,7.08,4.63,0.00,0.00,0.00); trace/3= 5.04                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.143596                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.198140              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.267  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.672436              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.525  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3720      final r-factor (work) = 0.3050          |
| start r-factor (free) = 0.4195      final r-factor (free) = 0.3715          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.2975 = 7.20 * 0.50 * 6.1535 + 1.00 * 0.1506                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.8851 = 7.20 * 0.50 * 6.0568 + 1.00 * 0.0861                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3050      final r-factor (work) = 0.2902          |
| start r-factor (free) = 0.3715      final r-factor (free) = 0.3599          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0897 = 0.67 * 1.00 * 6.0568 + 1.00 * 0.0169                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0367 = 0.67 * 1.00 * 5.9848 + 1.00 * 0.0124                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.96  14.13    None  None   None       |
|    all(noH): 2823   0      0.00    106.96  14.13    None  None   None       |
|    Sol.    : 438    0      0.00    106.96  30.19    None  None   None       |
|    Mac.    : 2385   0      0.00    74.00   11.18    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 -  10.696: 1476   |   5:    53.479 -  64.175:   24        |
|      1:    10.696 -  21.392:  733   |   6:    64.175 -  74.871:   16        |
|      2:    21.392 -  32.088:  344   |   7:    74.871 -  85.567:    0        |
|      3:    32.088 -  42.784:  153   |   8:    85.567 -  96.263:    2        |
|      4:    42.784 -  53.479:   74   |   9:    96.263 - 106.959:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2902 r_free = 0.3599             target_work(ml) = 5.972         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2901 r_free = 0.3597             target_work(ml) = 5.971         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2901   r_free= 0.3597   ksol= 0.30   Bsol= 34.47   scale= 1.046   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.42,7.08,4.63,0.00,0.00,0.00); trace/3= 5.04                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.971168                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2894   r_free= 0.3584   ksol= 0.30   Bsol= 54.06   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.22,4.73,2.74,0.00,0.00,0.00); trace/3= 3.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.972007                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.997431              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.539  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.417740              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.596  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2894      final r-factor (work) = 0.2105          |
| start r-factor (free) = 0.3584      final r-factor (free) = 0.2679          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.0038 = 10.00 * 0.50 * 5.9851 + 1.00 * 0.0861                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.3725 = 10.00 * 0.50 * 5.8562 + 1.00 * 0.0988                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2105      final r-factor (work) = 0.1901          |
| start r-factor (free) = 0.2679      final r-factor (free) = 0.2474          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4589 = 0.42 * 1.00 * 5.8562 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4008 = 0.42 * 1.00 * 5.6406 + 1.00 * 0.0445                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 23     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.13  13.91    None  None   None       |
|    all(noH): 2823   0      0.00    106.13  13.91    None  None   None       |
|    Sol.    : 438    0      2.36    106.13  33.36    None  None   None       |
|    Mac.    : 2385   0      0.00    73.33   10.33    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 -  10.613: 1586   |   5:    53.066 -  63.679:   35        |
|      1:    10.613 -  21.226:  659   |   6:    63.679 -  74.292:   15        |
|      2:    21.226 -  31.839:  258   |   7:    74.292 -  84.905:    0        |
|      3:    31.839 -  42.452:  188   |   8:    84.905 -  95.518:    2        |
|      4:    42.452 -  53.066:   79   |   9:    95.518 - 106.131:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1901 r_free = 0.2474             target_work(ml) = 5.604         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1898 r_free = 0.2473             target_work(ml) = 5.603         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1898   r_free= 0.2473   ksol= 0.30   Bsol= 54.06   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.22,4.73,2.74,0.00,0.00,0.00); trace/3= 3.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.603486                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1887   r_free= 0.2458   ksol= 0.32   Bsol= 52.54   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.28,2.82,1.84,0.00,0.00,0.00); trace/3= 1.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.602126                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.997923              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.755  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.486548              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 91.504   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1887      final r-factor (work) = 0.1580          |
| start r-factor (free) = 0.2458      final r-factor (free) = 0.2058          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5599 = 3.00 * 0.50 * 5.6445 + 1.00 * 0.0991                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.3539 = 3.00 * 0.50 * 5.5317 + 1.00 * 0.0622                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1580      final r-factor (work) = 0.1451          |
| start r-factor (free) = 0.2058      final r-factor (free) = 0.1902          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7103 = 0.49 * 1.00 * 5.5317 + 1.00 * 0.0189                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6390 = 0.49 * 1.00 * 5.3994 + 1.00 * 0.0119                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.43   14.43    None  None   None       |
|    all(noH): 2823   0      0.00    95.43   14.43    None  None   None       |
|    Sol.    : 438    0      2.31    95.43   38.72    None  None   None       |
|    Mac.    : 2385   0      0.00    85.05   9.97     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 -   9.543: 1519   |   5:    47.713 -  57.256:  102        |
|      1:     9.543 -  19.085:  717   |   6:    57.256 -  66.799:   49        |
|      2:    19.085 -  28.628:  179   |   7:    66.799 -  76.341:   16        |
|      3:    28.628 -  38.171:  128   |   8:    76.341 -  85.884:   10        |
|      4:    38.171 -  47.713:  101   |   9:    85.884 -  95.426:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1451 r_free = 0.1902             target_work(ml) = 5.364         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1450 r_free = 0.1901             target_work(ml) = 5.364         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1450   r_free= 0.1901   ksol= 0.32   Bsol= 52.54   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.28,2.82,1.84,0.00,0.00,0.00); trace/3= 1.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.363835                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1452   r_free= 0.1909   ksol= 0.32   Bsol= 57.33   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.89,1.97,1.56,0.00,0.00,0.00); trace/3= 1.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.366612                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.779897              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 119.853  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.520917              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.440  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1452      final r-factor (work) = 0.1316          |
| start r-factor (free) = 0.1909      final r-factor (free) = 0.1776          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.8693 = 1.78 * 0.50 * 5.4016 + 1.00 * 0.0622                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7973 = 1.78 * 0.50 * 5.3233 + 1.00 * 0.0598                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1316      final r-factor (work) = 0.1286          |
| start r-factor (free) = 0.1776      final r-factor (free) = 0.1759          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7848 = 0.52 * 1.00 * 5.3233 + 1.00 * 0.0118                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7591 = 0.52 * 1.00 * 5.2733 + 1.00 * 0.0121                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.10   14.36    None  None   None       |
|    all(noH): 2823   0      0.00    90.10   14.36    None  None   None       |
|    Sol.    : 438    0      1.93    89.26   39.43    None  None   None       |
|    Mac.    : 2385   0      0.00    90.10   9.76     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 -   9.010: 1489   |   5:    45.052 -  54.062:   91        |
|      1:     9.010 -  18.021:  732   |   6:    54.062 -  63.073:   73        |
|      2:    18.021 -  27.031:  179   |   7:    63.073 -  72.083:   27        |
|      3:    27.031 -  36.042:  119   |   8:    72.083 -  81.093:   12        |
|      4:    36.042 -  45.052:   91   |   9:    81.093 -  90.104:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1286 r_free = 0.1759             target_work(ml) = 5.270         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1285 r_free = 0.1759             target_work(ml) = 5.269         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1285   r_free= 0.1759   ksol= 0.32   Bsol= 57.33   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.89,1.97,1.56,0.00,0.00,0.00); trace/3= 1.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.269091                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0399 -  4.7060 0.99   1433  161 0.1030 0.1276      5.4171        5.56|
|  2:  4.7060 -  3.7544 0.99   1374  147 0.0927 0.1209      5.4975      5.7031|
|  3:  3.7544 -  3.2855 0.99   1357  156 0.1192 0.1769      5.5778      5.9661|
|  4:  3.2855 -  2.9876 0.99   1339  146 0.1433 0.1717      5.5717      5.7286|
|  5:  2.9876 -  2.7749 0.98   1336  149 0.1584 0.1895      5.4682      5.6043|
|  6:  2.7749 -  2.6122 0.99   1333  147 0.1462 0.2230      5.3536      5.6089|
|  7:  2.6122 -  2.4820 0.98   1323  149 0.1426 0.1907      5.2868      5.4736|
|  8:  2.4820 -  2.3744 0.99   1305  142 0.1385 0.1869      5.1815      5.3915|
|  9:  2.3744 -  2.2833 0.99   1333  153 0.1345 0.1968       5.137      5.3805|
| 10:  2.2833 -  2.2048 0.98   1304  143 0.1323 0.2032      5.1029      5.4131|
| 11:  2.2048 -  2.1360 0.97   1293  138 0.1350 0.1999      5.0539      5.3128|
| 12:  2.1360 -  2.0751 0.99   1308  153 0.1333 0.1983      4.9956      5.2179|
| 13:  2.0751 -  2.0206 0.92   1230  136 0.1402 0.1951       4.916      5.1126|
| 14:  2.0206 -  1.9714 0.27    362   39 0.1253 0.2072      4.7861      5.1402|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0399 -  4.7060  1433   161  0.94   9.72   0.97     0.95       7894.55|
|  2:  4.7060 -  3.7544  1374   147  0.95   8.92   1.01     0.99      10159.71|
|  3:  3.7544 -  3.2855  1357   156  0.92  13.51   1.02     1.02      12936.26|
|  4:  3.2855 -  2.9876  1339   146  0.90  16.07   1.00     0.97      12757.66|
|  5:  2.9876 -  2.7749  1336   149  0.87  19.05   0.99     0.98      11056.96|
|  6:  2.7749 -  2.6122  1333   147  0.88  18.52   0.99     0.96       9170.33|
|  7:  2.6122 -  2.4820  1323   149  0.88  18.09   0.99     0.96       7990.37|
|  8:  2.4820 -  2.3744  1305   142  0.88  18.08   1.00     0.96       6725.84|
|  9:  2.3744 -  2.2833  1333   153  0.88  18.48   0.99     0.96       6264.17|
| 10:  2.2833 -  2.2048  1304   143  0.89  17.57   0.99     0.95       5817.18|
| 11:  2.2048 -  2.1360  1293   138  0.87  19.33   0.99     0.94       5514.30|
| 12:  2.1360 -  2.0751  1308   153  0.89  17.96   0.99     0.97       5001.21|
| 13:  2.0751 -  2.0206  1230   136  0.87  19.29   0.99     0.98       4295.59|
| 14:  2.0206 -  1.9714   362    39  0.87  18.95   0.97     0.94       3433.49|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     3433.49 max =        12936.26 mean =      8076.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           90.00 mean =        16.47|
|phase err.(test): min =        0.00 max =           88.30 mean =        15.68|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1285   r_free= 0.1758   ksol= 0.32   Bsol= 57.12   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,0.39,0.14,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.269010                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.04 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1285   r_free= 0.1758   ksol= 0.32   Bsol= 57.12   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,0.39,0.14,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.269010                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0399 -  4.7060 0.99   1433  161 0.1030 0.1276      5.4168      5.5594|
|  2:  4.7060 -  3.7544 0.99   1374  147 0.0927 0.1208      5.4968      5.7015|
|  3:  3.7544 -  3.2855 0.99   1357  156 0.1192 0.1768      5.5775      5.9666|
|  4:  3.2855 -  2.9876 0.99   1339  146 0.1433 0.1717      5.5717      5.7281|
|  5:  2.9876 -  2.7749 0.98   1336  149 0.1584 0.1894      5.4683       5.604|
|  6:  2.7749 -  2.6122 0.99   1333  147 0.1462 0.2227      5.3533      5.6085|
|  7:  2.6122 -  2.4820 0.98   1323  149 0.1426 0.1908      5.2867      5.4733|
|  8:  2.4820 -  2.3744 0.99   1305  142 0.1385 0.1868      5.1818      5.3918|
|  9:  2.3744 -  2.2833 0.99   1333  153 0.1344 0.1969      5.1368      5.3813|
| 10:  2.2833 -  2.2048 0.98   1304  143 0.1324 0.2032      5.1032      5.4134|
| 11:  2.2048 -  2.1360 0.97   1293  138 0.1350 0.1999      5.0537      5.3124|
| 12:  2.1360 -  2.0751 0.99   1308  153 0.1333 0.1984      4.9959      5.2187|
| 13:  2.0751 -  2.0206 0.92   1230  136 0.1403 0.1951      4.9161      5.1121|
| 14:  2.0206 -  1.9714 0.27    362   39 0.1254 0.2068       4.786       5.139|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0399 -  4.7060  1433   161  0.94   9.71   0.97     0.95       7887.56|
|  2:  4.7060 -  3.7544  1374   147  0.95   8.91   1.01     0.99      10139.97|
|  3:  3.7544 -  3.2855  1357   156  0.92  13.50   1.02     1.02      12914.41|
|  4:  3.2855 -  2.9876  1339   146  0.90  16.06   1.00     0.97      12749.92|
|  5:  2.9876 -  2.7749  1336   149  0.87  19.03   0.99     0.98      11044.16|
|  6:  2.7749 -  2.6122  1333   147  0.88  18.50   0.99     0.96       9160.10|
|  7:  2.6122 -  2.4820  1323   149  0.88  18.08   0.99     0.96       7987.45|
|  8:  2.4820 -  2.3744  1305   142  0.88  18.09   1.00     0.95       6730.99|
|  9:  2.3744 -  2.2833  1333   153  0.88  18.48   0.99     0.95       6271.40|
| 10:  2.2833 -  2.2048  1304   143  0.89  17.58   0.99     0.95       5821.91|
| 11:  2.2048 -  2.1360  1293   138  0.87  19.32   0.99     0.94       5512.84|
| 12:  2.1360 -  2.0751  1308   153  0.89  17.97   0.99     0.97       5005.00|
| 13:  2.0751 -  2.0206  1230   136  0.87  19.29   0.99     0.97       4293.14|
| 14:  2.0206 -  1.9714   362    39  0.87  18.94   0.97     0.94       3426.37|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     3426.37 max =        12914.41 mean =      8071.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.98 mean =        16.46|
|phase err.(test): min =        0.00 max =           88.18 mean =        15.67|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.055)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.46    91.56   15.82    None  None   None       |
|    all(noH): 2823   0      1.46    91.56   15.82    None  None   None       |
|    Sol.    : 438    0      3.38    90.72   40.89    None  None   None       |
|    Mac.    : 2385   0      1.46    91.56   11.21    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:     1.455 -  10.466: 1489   |   5:    46.507 -  55.518:   91        |
|      1:    10.466 -  19.476:  732   |   6:    55.518 -  64.528:   73        |
|      2:    19.476 -  28.486:  179   |   7:    64.528 -  73.538:   27        |
|      3:    28.486 -  37.497:  119   |   8:    73.538 -  82.549:   12        |
|      4:    37.497 -  46.507:   91   |   9:    82.549 -  91.559:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 354         
Filter by distance & map next to the model:
   mapped sites are within: 0.439 - 5.509
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 349 from: 354
   mapped sites are within: 0.713 - 5.509

peak=    8.343 closest distance to " O   HOH Z 120 " =    1.575
peak=    8.073 closest distance to " CG2 VAL A 230 " =    1.300
peak=    7.895 closest distance to " CG2 VAL A 296 " =    1.281
peak=    6.150 closest distance to " CD1AILE A 234 " =    1.181
peak=    6.045 closest distance to " CG  LEU A   5 " =    1.385
peak=    5.885 closest distance to " CG  ARG A 138 " =    1.117
peak=    5.591 closest distance to " NH2 ARG A  56 " =    2.314
peak=    5.331 closest distance to " O   HOH Z 246 " =    1.711
peak=    5.243 closest distance to " O   HOH Z 210 " =    1.333
peak=    5.187 closest distance to " NH1 ARG A 138 " =    1.006
peak=    5.158 closest distance to " CG  PRO A  54 " =    1.207
peak=    5.097 closest distance to " CG  PRO A 198 " =    1.307
peak=    4.975 closest distance to " CB  GLN A 223 " =    1.422
peak=    4.970 closest distance to " CB  VAL A 230 " =    1.276
peak=    4.910 closest distance to " O   HOH Z  47 " =    1.918
peak=    4.835 closest distance to " O   HOH Z  37 " =    1.091
peak=    4.760 closest distance to " CG  PRO A 280 " =    0.852
peak=    4.677 closest distance to " O   HOH Z 126 " =    1.777
peak=    4.665 closest distance to " O   HOH Z 433 " =    1.872
peak=    4.576 closest distance to " CB  ARG A 275 " =    0.918
peak=    4.563 closest distance to " CB  SER A  63 " =    1.327
peak=    4.548 closest distance to " O   HOH Z 279 " =    1.257
peak=    4.513 closest distance to " O   HOH Z 395 " =    1.478
peak=    4.502 closest distance to " O   HOH Z  80 " =    1.948
peak=    4.493 closest distance to " CB  PRO A  54 " =    0.892
peak=    4.488 closest distance to " O  BHOH Z 338 " =    1.192
peak=    4.476 closest distance to " CA  TYR A  30 " =    1.015
peak=    4.462 closest distance to " CG  GLN A  77 " =    0.799
peak=    4.462 closest distance to " O   PRO A 198 " =    1.568
peak=    4.415 closest distance to " O   HOH Z  20 " =    2.123
peak=    4.388 closest distance to " CG2 THR A 221 " =    1.085
peak=    4.335 closest distance to " O   HOH Z 134 " =    2.248
peak=    4.321 closest distance to " O   HOH Z 394 " =    1.802
peak=    4.301 closest distance to " O   HOH Z 411 " =    3.334
peak=    4.299 closest distance to " O   HOH Z 124 " =    1.549
peak=    4.295 closest distance to " O   HOH Z 402 " =    1.655
peak=    4.291 closest distance to " CD2 LEU A 228 " =    1.220
peak=    4.264 closest distance to " O   HOH Z  40 " =    2.035
peak=    4.262 closest distance to " O   GLY A  91 " =    1.210
peak=    4.246 closest distance to " O   HOH Z  11 " =    1.339
peak=    4.228 closest distance to " CG  PRO A 213 " =    1.275
peak=    4.216 closest distance to " CD2 LEU A   5 " =    1.166
peak=    4.196 closest distance to " O   HOH Z 234 " =    3.717
peak=    4.163 closest distance to " CB  PRO A 198 " =    1.048
peak=    4.146 closest distance to " CD  ARG A 159 " =    0.815
peak=    4.141 closest distance to " O   HOH Z  48 " =    1.768
peak=    4.136 closest distance to " O   HOH Z   9 " =    2.223
peak=    4.122 closest distance to " O   HOH Z  67 " =    1.966
peak=    4.121 closest distance to " O   HOH Z 137 " =    1.925
peak=    4.114 closest distance to " O   HOH Z 133 " =    1.955
peak=    4.101 closest distance to " CB  TRP A 179 " =    1.291
peak=    4.096 closest distance to " CD  ARG A 269 " =    0.960
peak=    4.081 closest distance to " O   HOH Z 130 " =    2.799
peak=    4.075 closest distance to " NH2BARG A 102 " =    0.960
peak=    4.072 closest distance to " O   HOH Z 102 " =    1.439
peak=    4.062 closest distance to " O   HOH Z  43 " =    1.703
peak=    4.035 closest distance to " CB  GLN A 183 " =    1.290
peak=    4.015 closest distance to " O   HOH Z  49 " =    1.115
peak=    4.008 closest distance to " CB  SER A  62 " =    0.914
peak=    4.005 closest distance to " O   HOH Z 112 " =    1.508
peak=    4.003 closest distance to " C   SER A  32 " =    1.095
peak=    3.974 closest distance to " O   HOH Z 155 " =    1.646
peak=    3.970 closest distance to " O   HOH Z  97 " =    1.964
peak=    3.962 closest distance to " O   HOH Z 221 " =    1.182
peak=    3.956 closest distance to " CE  LYS A 119 " =    1.158
peak=    3.935 closest distance to " OE1 GLN A  11 " =    1.931
peak=    3.935 closest distance to " CB  GLN A  58 " =    0.924
peak=    3.934 closest distance to " O   HOH Z 316 " =    2.820
peak=    3.932 closest distance to " O   HOH Z 301 " =    1.560
peak=    3.932 closest distance to " O   HOH Z  88 " =    3.093
peak=    3.929 closest distance to " CG  LEU A 228 " =    1.330
peak=    3.927 closest distance to " CD  ARG A 138 " =    1.265
peak=    3.921 closest distance to " CG1 ILE A  33 " =    1.410
peak=    3.920 closest distance to " O   HOH Z 272 " =    2.078
peak=    3.916 closest distance to " CB BVAL A  41 " =    1.141
peak=    3.902 closest distance to " O   HOH Z 163 " =    1.757
peak=    3.898 closest distance to " O   HOH Z 373 " =    1.712
peak=    3.892 closest distance to " CB  GLU A 152 " =    1.140
peak=    3.887 closest distance to " O   HOH Z 431 " =    1.379
peak=    3.876 closest distance to " CB  ASN A 148 " =    1.237
peak=    3.869 closest distance to " CB  ALA A 100 " =    1.522
peak=    3.862 closest distance to " O   SER A  87 " =    2.401
peak=    3.862 closest distance to " O   HOH Z 156 " =    3.331
peak=    3.853 closest distance to " O   HOH Z  47 " =    1.468
peak=    3.849 closest distance to " O   HOH Z 426 " =    1.407
peak=    3.847 closest distance to " CG1 VAL A 153 " =    1.090
peak=    3.845 closest distance to " CB  TYR A 169 " =    0.783
peak=    3.843 closest distance to " O   HOH Z 189 " =    2.692
peak=    3.805 closest distance to " O   HOH Z 196 " =    1.521
peak=    3.804 closest distance to " CG1 ILE A  49 " =    1.745
peak=    3.799 closest distance to " CA  ASP A 191 " =    0.820
peak=    3.798 closest distance to " CD BLYS A 290 " =    1.043
peak=    3.795 closest distance to " O   HOH Z 389 " =    1.929
peak=    3.775 closest distance to " CA  ALA A  21 " =    1.342
peak=    3.775 closest distance to " CB  GLU A 128 " =    1.170
peak=    3.771 closest distance to " O   HOH Z 118 " =    1.477
peak=    3.768 closest distance to " NE2 GLN A  11 " =    1.050
peak=    3.766 closest distance to " O   HOH Z 232 " =    2.308
peak=    3.766 closest distance to " C   GLY A  80 " =    1.183
peak=    3.763 closest distance to " NE2 HIS A 115 " =    0.926
peak=    3.763 closest distance to " O   HOH Z 185 " =    1.803
peak=    3.762 closest distance to " CB  LEU A 228 " =    1.300
peak=    3.753 closest distance to " O   HOH Z  78 " =    2.234
peak=    3.750 closest distance to " CB  TRP A 266 " =    0.992
peak=    3.735 closest distance to " CB  SER A 141 " =    1.059
peak=    3.732 closest distance to " CG1BVAL A 121 " =    1.364
peak=    3.728 closest distance to " O   HOH Z 387 " =    2.710
peak=    3.724 closest distance to " N   SER A 164 " =    1.028
peak=    3.721 closest distance to " O   HOH Z 193 " =    1.730
peak=    3.718 closest distance to " O   HOH Z   4 " =    1.638
peak=    3.716 closest distance to " O   HOH Z  44 " =    1.773
peak=    3.715 closest distance to " O   HOH Z 386 " =    2.244
peak=    3.714 closest distance to " O   HOH Z 136 " =    1.388
peak=    3.706 closest distance to " CD  LYS A 166 " =    1.516
peak=    3.706 closest distance to " CA  ARG A 195 " =    1.209
peak=    3.701 closest distance to " CB  ASN A 187 " =    1.092
peak=    3.699 closest distance to " O   HOH Z  61 " =    1.466
peak=    3.699 closest distance to " O   HOH Z 130 " =    1.233
peak=    3.696 closest distance to " O   HOH Z 403 " =    1.954
peak=    3.690 closest distance to " CA  SER A  87 " =    0.916
peak=    3.688 closest distance to " CA  ALA A 160 " =    0.900
peak=    3.686 closest distance to " CD2 LEU A 297 " =    0.850
peak=    3.680 closest distance to " CB  ARG A  66 " =    1.270
peak=    3.675 closest distance to " O   HOH Z 271 " =    2.535
peak=    3.674 closest distance to " CD1 LEU A 222 " =    0.881
peak=    3.669 closest distance to " CG  PRO A 243 " =    1.153
peak=    3.666 closest distance to " N   LYS A 166 " =    0.961
peak=    3.663 closest distance to " O   HOH Z  21 " =    1.921
peak=    3.663 closest distance to " CD2 LEU A 255 " =    1.285
peak=    3.662 closest distance to " CB  VAL A 296 " =    1.078
peak=    3.656 closest distance to " O   HOH Z  44 " =    2.433
peak=    3.654 closest distance to " CA  VAL A  41 " =    0.818
peak=    3.653 closest distance to " O   HOH Z 263 " =    1.502
peak=    3.650 closest distance to " O   HOH Z 142 " =    1.533
peak=    3.649 closest distance to " O   HOH Z  54 " =    1.176
peak=    3.646 closest distance to " O   HOH Z 128 " =    2.031
peak=    3.646 closest distance to " CG AARG A 275 " =    1.065
peak=    3.645 closest distance to " CA  THR A 246 " =    1.143
peak=    3.645 closest distance to " O   HOH Z 236 " =    1.800
peak=    3.644 closest distance to " CE1 TYR A 186 " =    1.373
peak=    3.633 closest distance to " OD1 ASN A 217 " =    1.694
peak=    3.631 closest distance to " O   HOH Z  78 " =    1.865
peak=    3.616 closest distance to " O   HOH Z 227 " =    1.937
peak=    3.609 closest distance to " CG2 THR A 220 " =    0.722
peak=    3.599 closest distance to " O   HOH Z 369 " =    2.080
peak=    3.599 closest distance to " O   GLY A  23 " =    2.446
peak=    3.592 closest distance to " C   VAL A 265 " =    1.192
peak=    3.584 closest distance to " O   HOH Z 133 " =    1.726
peak=    3.581 closest distance to " N   ASN A  39 " =    1.244
peak=    3.578 closest distance to " CA  GLU A 152 " =    0.929
peak=    3.575 closest distance to " OG ASER A 134 " =    1.386
peak=    3.570 closest distance to " NH1 ARG A  14 " =    1.205
peak=    3.568 closest distance to " O   HOH Z  93 " =    2.784
peak=    3.568 closest distance to " CB  ALA A   1 " =    1.198
peak=    3.566 closest distance to " CB  SER A  28 " =    1.076
peak=    3.565 closest distance to " OE1 GLU A   2 " =    1.970
peak=    3.563 closest distance to " CD1 LEU A 300 " =    1.183
peak=    3.559 closest distance to " O   HOH Z 214 " =    1.504
peak=    3.559 closest distance to " O   HOH Z 149 " =    2.232
peak=    3.555 closest distance to " O   HOH Z 437 " =    2.377
peak=    3.544 closest distance to " CG2 THR A 251 " =    1.168
peak=    3.540 closest distance to " O   HOH Z 276 " =    1.330
peak=    3.535 closest distance to " NH2 ARG A 156 " =    1.217
peak=    3.534 closest distance to " CG1BVAL A  72 " =    1.796
peak=    3.533 closest distance to " CA  MET A  40 " =    1.094
peak=    3.533 closest distance to " O   HOH Z 132 " =    2.561
peak=    3.532 closest distance to " O   HOH Z  66 " =    2.229
peak=    3.530 closest distance to " O   HOH Z 377 " =    1.427
peak=    3.527 closest distance to " O   HOH Z 403 " =    1.411
peak=    3.526 closest distance to " CB  ARG A 275 " =    1.188
peak=    3.525 closest distance to " CZ  PHE A 218 " =    1.154
peak=    3.523 closest distance to " O   ASP A 124 " =    1.391
peak=    3.518 closest distance to " O   HOH Z  63 " =    1.812
peak=    3.516 closest distance to " O   HOH Z 336 " =    1.752
peak=    3.513 closest distance to " O   HOH Z 345 " =    3.213
peak=    3.512 closest distance to " CA  ILE A  33 " =    1.565
peak=    3.495 closest distance to " OD2 ASP A 286 " =    2.939
peak=    3.495 closest distance to " O   HOH Z 359 " =    1.975
peak=    3.493 closest distance to " CA  LEU A 282 " =    1.160
peak=    3.491 closest distance to " N   ALA A 256 " =    1.004
peak=    3.474 closest distance to " O   HOH Z 404 " =    1.614
peak=    3.471 closest distance to " N   HIS A 108 " =    1.883
peak=    3.470 closest distance to " CB  ALA A 256 " =    1.038
peak=    3.470 closest distance to " O   HOH Z 423 " =    1.730
peak=    3.469 closest distance to " CB  LEU A 143 " =    1.085
peak=    3.466 closest distance to " O   HOH Z 298 " =    1.864
peak=    3.465 closest distance to " OG1 THR A 294 " =    2.272
peak=    3.464 closest distance to " CA  SER A  12 " =    1.513
peak=    3.458 closest distance to " CA  ALA A 295 " =    1.090
peak=    3.452 closest distance to " OG  SER A 206 " =    1.164
peak=    3.450 closest distance to " CE1 HIS A 108 " =    1.111
peak=    3.443 closest distance to " O   HOH Z  20 " =    1.988
peak=    3.442 closest distance to " O   HOH Z 261 " =    1.664
peak=    3.439 closest distance to " CD1 TRP A 266 " =    1.170
peak=    3.438 closest distance to " CB  SER A   3 " =    1.435
peak=    3.436 closest distance to " O   HOH Z 280 " =    2.901
peak=    3.434 closest distance to " O   HOH Z 146 " =    1.502
peak=    3.434 closest distance to " CA  ASP A 140 " =    1.250
peak=    3.427 closest distance to " CG2 ILE A 234 " =    0.971
peak=    3.426 closest distance to " O   ALA A 158 " =    1.187
peak=    3.423 closest distance to " O   HOH Z 126 " =    2.250
peak=    3.418 closest distance to " NZ  LYS A 117 " =    3.044
peak=    3.416 closest distance to " O   HOH Z 128 " =    1.470
peak=    3.414 closest distance to " CA  ILE A 106 " =    0.789
peak=    3.413 closest distance to " O   HOH Z 418 " =    1.409
peak=    3.412 closest distance to " CA  LYS A 117 " =    1.315
peak=    3.408 closest distance to " NH1 ARG A 269 " =    0.900
peak=    3.408 closest distance to " CD  LYS A 119 " =    1.346
peak=    3.405 closest distance to " CA  ALA A 291 " =    1.016
peak=    3.402 closest distance to " CB  ILE A 199 " =    1.125
peak=    3.401 closest distance to " CB  ALA A 137 " =    1.276
peak=    3.398 closest distance to " CG2 THR A  42 " =    0.890
peak=    3.397 closest distance to " O   HOH Z 174 " =    1.394
peak=    3.395 closest distance to " CB  GLN A  88 " =    1.193
peak=    3.389 closest distance to " O   HOH Z 346 " =    1.610
peak=    3.386 closest distance to " CB  GLN A 194 " =    0.869
peak=    3.379 closest distance to " O   HOH Z 368 " =    3.012
peak=    3.378 closest distance to " O   HOH Z 131 " =    2.549
peak=    3.366 closest distance to " CB  ASP A 124 " =    0.857
peak=    3.365 closest distance to " O   HOH Z 151 " =    1.944
peak=    3.361 closest distance to " CZ3 TRP A  92 " =    1.184
peak=    3.356 closest distance to " O   HOH Z 278 " =    1.078
peak=    3.355 closest distance to " OD1 ASP A 238 " =    0.886
peak=    3.353 closest distance to " O   HOH Z 277 " =    2.654
peak=    3.353 closest distance to " CB  VAL A 265 " =    1.229
peak=    3.353 closest distance to " O   HOH Z 427 " =    3.305
peak=    3.352 closest distance to " O   HOH Z 145 " =    2.359
peak=    3.349 closest distance to " CB  VAL A 202 " =    1.462
peak=    3.342 closest distance to " O   HOH Z 244 " =    1.629
peak=    3.337 closest distance to " O   HOH Z 303 " =    2.305
peak=    3.336 closest distance to " CB  ARG A 139 " =    0.965
peak=    3.335 closest distance to " CB  ALA A 244 " =    0.999
peak=    3.334 closest distance to " O   HOH Z 433 " =    2.044
peak=    3.333 closest distance to " O   GLN A 278 " =    1.363
peak=    3.333 closest distance to " ND1 HIS A  81 " =    1.504
peak=    3.331 closest distance to " O   HOH Z  22 " =    2.526
peak=    3.326 closest distance to " O   HOH Z  48 " =    2.509
peak=    3.323 closest distance to " O   HOH Z 424 " =    3.402
peak=    3.322 closest distance to " CB  ASN A 285 " =    0.839
peak=    3.317 closest distance to " O   HOH Z 273 " =    2.719
peak=    3.308 closest distance to " CB  LEU A 261 " =    1.165
peak=    3.307 closest distance to " O   HOH Z 104 " =    3.142
peak=    3.304 closest distance to " O   HOH Z 344 " =    2.940
peak=    3.298 closest distance to " O   HOH Z 234 " =    1.786
peak=    3.296 closest distance to " O   HOH Z 261 " =    1.792
peak=    3.295 closest distance to " O   HOH Z  54 " =    2.322
peak=    3.295 closest distance to " O   ALA A 165 " =    1.271
peak=    3.290 closest distance to " O   HOH Z 295 " =    1.553
peak=    3.287 closest distance to " CG2 VAL A 197 " =    1.274
peak=    3.287 closest distance to " CA  ASN A 176 " =    1.277
peak=    3.280 closest distance to " O   HOH Z 240 " =    2.092
peak=    3.276 closest distance to " O   HOH Z 423 " =    3.132
peak=    3.275 closest distance to " CA  ARG A  36 " =    1.109
peak=    3.272 closest distance to " O   HOH Z 416 " =    1.183
peak=    3.269 closest distance to " OD1 ASN A 301 " =    1.264
peak=    3.266 closest distance to " O   HOH Z 214 " =    2.278
peak=    3.266 closest distance to " CB  PHE A  61 " =    0.827
peak=    3.264 closest distance to " O   HOH Z 245 " =    1.361
peak=    3.262 closest distance to " CD ALYS A 290 " =    1.183
peak=    3.262 closest distance to " O   HOH Z 404 " =    2.285
peak=    3.259 closest distance to " CB  PHE A  16 " =    1.354
peak=    3.253 closest distance to " NZ  LYS A 166 " =    3.158
peak=    3.251 closest distance to " CB  MET A  47 " =    1.078
peak=    3.251 closest distance to " O   HOH Z 425 " =    1.369
peak=    3.251 closest distance to " O   HOH Z 128 " =    1.660
peak=    3.246 closest distance to " O   HOH Z 114 " =    1.523
peak=    3.246 closest distance to " O   HOH Z 374 " =    2.649
peak=    3.243 closest distance to " O   HOH Z 123 " =    2.204
peak=    3.243 closest distance to " CA  ALA A 100 " =    1.205
peak=    3.240 closest distance to " CA  ALA A   9 " =    1.158
peak=    3.237 closest distance to " CG2 ILE A 106 " =    0.923
peak=    3.237 closest distance to " O   HOH Z  94 " =    1.974
peak=    3.230 closest distance to " O   HOH Z 109 " =    2.149
peak=    3.227 closest distance to " O   HOH Z 434 " =    3.056
peak=    3.226 closest distance to " O   HOH Z   1 " =    3.064
peak=    3.226 closest distance to " CG1 ILE A 120 " =    1.058
peak=    3.224 closest distance to " CB  PRO A 280 " =    1.051
peak=    3.223 closest distance to " CZ  PHE A 192 " =    1.017
peak=    3.216 closest distance to " O   HOH Z 291 " =    1.527
peak=    3.215 closest distance to " O   HOH Z 132 " =    0.941
peak=    3.215 closest distance to " NH2BARG A 145 " =    2.066
peak=    3.209 closest distance to " CD  ARG A 195 " =    0.971
peak=    3.209 closest distance to " O   HOH Z 184 " =    1.058
peak=    3.207 closest distance to " OG  SER A  22 " =    2.927
peak=    3.204 closest distance to " O   HOH Z 420 " =    2.450
peak=    3.204 closest distance to " OD1 ASN A  69 " =    2.505
peak=    3.202 closest distance to " O   HOH Z 406 " =    1.763
peak=    3.201 closest distance to " O   HOH Z 203 " =    1.732
peak=    3.198 closest distance to " OG  SER A 245 " =    1.488
peak=    3.196 closest distance to " OD2 ASP A 200 " =    1.288
peak=    3.194 closest distance to " O   HOH Z  30 " =    1.345
peak=    3.190 closest distance to " CB  GLU A 236 " =    1.289
peak=    3.188 closest distance to " O   HOH Z 155 " =    2.741
peak=    3.187 closest distance to " O   HOH Z 327 " =    2.822
peak=    3.186 closest distance to " CB  ALA A 291 " =    1.282
peak=    3.179 closest distance to " CA  THR A 294 " =    1.974
peak=    3.176 closest distance to " N   TYR A  15 " =    0.817
peak=    3.175 closest distance to " CB  LYS A  76 " =    0.947
peak=    3.174 closest distance to " O   HOH Z 420 " =    5.509
peak=    3.173 closest distance to " CB  MET A 105 " =    1.350
peak=    3.172 closest distance to " CB  GLN A  73 " =    1.062
peak=    3.172 closest distance to " O   THR A 251 " =    1.279
peak=    3.170 closest distance to " N   ASP A 231 " =    1.005
peak=    3.167 closest distance to " O   HOH Z 435 " =    1.905
peak=    3.166 closest distance to " CA  GLY A 196 " =    0.920
peak=    3.164 closest distance to " CB  ALA A  71 " =    1.298
peak=    3.164 closest distance to " O   HOH Z 281 " =    4.110
peak=    3.163 closest distance to " CB  GLN A  89 " =    1.082
peak=    3.162 closest distance to " CB  ILE A 120 " =    1.461
peak=    3.159 closest distance to " O   HOH Z  99 " =    2.869
peak=    3.158 closest distance to " N   ASN A 110 " =    1.259
peak=    3.157 closest distance to " CB  GLU A  46 " =    1.073
peak=    3.155 closest distance to " O   HOH Z 222 " =    2.913
peak=    3.152 closest distance to " O   HOH Z  89 " =    3.547
peak=    3.149 closest distance to " O   HOH Z  62 " =    1.839
peak=    3.149 closest distance to " CB  ALA A 242 " =    1.045
peak=    3.145 closest distance to " O   HOH Z 189 " =    3.263
peak=    3.144 closest distance to " O   HOH Z 279 " =    2.225
peak=    3.144 closest distance to " NH1AARG A 145 " =    1.026
peak=    3.139 closest distance to " O   HOH Z  69 " =    1.099
peak=    3.139 closest distance to " O   HOH Z 139 " =    4.570
peak=    3.136 closest distance to " CH2 TRP A 274 " =    2.122
peak=    3.136 closest distance to " O   HOH Z 207 " =    2.745
peak=    3.133 closest distance to " O   HOH Z 409 " =    3.712
peak=    3.128 closest distance to " O   HOH Z  54 " =    1.390
peak=    3.121 closest distance to " O   SER A  26 " =    1.772
peak=    3.120 closest distance to " CA  GLN A 223 " =    0.836
peak=    3.118 closest distance to " O   HOH Z  85 " =    2.222
peak=    3.109 closest distance to " O   HOH Z 358 " =    1.276
peak=    3.104 closest distance to " O   HOH Z 419 " =    1.601
peak=    3.100 closest distance to " O   HOH Z 146 " =    1.331
peak=    3.098 closest distance to " CA  ALA A  51 " =    1.111
peak=    3.096 closest distance to " OH  TYR A  30 " =    1.279
peak=    3.096 closest distance to " O   HOH Z 367 " =    1.776
peak=    3.090 closest distance to " CB  ALA A 248 " =    1.315
peak=    3.090 closest distance to " CD1 LEU A  96 " =    0.713
peak=    3.090 closest distance to " CB  ASN A 142 " =    1.087
peak=    3.085 closest distance to " O   HOH Z 358 " =    2.237
peak=    3.082 closest distance to " CG2 ILE A 120 " =    1.217
peak=    3.076 closest distance to " CB  SER A 216 " =    0.820
peak=    3.070 closest distance to " O   HOH Z 365 " =    3.106
peak=    3.064 closest distance to " CA  ASP A 132 " =    1.181
peak=    3.057 closest distance to " O   HOH Z 280 " =    2.511
peak=    3.056 closest distance to " CD  ARG A  14 " =    1.216
peak=    3.053 closest distance to " N   TYR A 247 " =    1.206
peak=    3.039 closest distance to " CA  LEU A 101 " =    1.559
peak=    3.035 closest distance to " CB  ARG A 190 " =    1.787
peak=    3.027 closest distance to " O   HOH Z 329 " =    3.567
peak=    3.018 closest distance to " CB  LEU A 143 " =    0.827

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 220         
Filter by distance & map next to the model:
   mapped sites are within: 0.346 - 5.117
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 220
   mapped sites are within: 0.813 - 5.117

peak=   -4.660 closest distance to " O   HOH Z 166 " =    1.607
peak=   -4.621 closest distance to " CG2 VAL A 230 " =    0.924
peak=   -4.509 closest distance to " NH2 ARG A  66 " =    1.139
peak=   -4.384 closest distance to " CG  ASP A 231 " =    0.813
peak=   -4.311 closest distance to " OG ASER A 134 " =    1.148
peak=   -4.265 closest distance to " O   HOH Z  13 " =    1.470
peak=   -4.230 closest distance to " O   HOH Z 184 " =    0.992
peak=   -4.105 closest distance to " O   HOH Z  52 " =    2.145
peak=   -4.060 closest distance to " O   HOH Z 103 " =    2.112
peak=   -4.059 closest distance to " O   HOH Z 151 " =    1.128
peak=   -4.020 closest distance to " N   ALA A 226 " =    2.091
peak=   -4.020 closest distance to " OE2 GLU A   2 " =    1.663
peak=   -4.012 closest distance to " OXT GLY A 302 " =    2.873
peak=   -4.008 closest distance to " O   HOH Z  71 " =    1.132
peak=   -3.975 closest distance to " CE2 TYR A  30 " =    2.740
peak=   -3.967 closest distance to " CD1 PHE A  59 " =    1.947
peak=   -3.953 closest distance to " CA  SER A 164 " =    1.888
peak=   -3.946 closest distance to " O   HOH Z 222 " =    1.184
peak=   -3.943 closest distance to " O   HOH Z 290 " =    0.991
peak=   -3.938 closest distance to " O   HOH Z 120 " =    0.891
peak=   -3.935 closest distance to " O   HOH Z  19 " =    2.417
peak=   -3.931 closest distance to " CG  ARG A 138 " =    1.014
peak=   -3.924 closest distance to " O   VAL A  67 " =    2.510
peak=   -3.912 closest distance to " O   HOH Z 351 " =    1.596
peak=   -3.911 closest distance to " CA  TYR A  68 " =    2.853
peak=   -3.867 closest distance to " O   HOH Z  37 " =    1.389
peak=   -3.862 closest distance to " O   HOH Z 266 " =    4.693
peak=   -3.853 closest distance to " O   HOH Z 407 " =    3.461
peak=   -3.841 closest distance to " CD2 LEU A 237 " =    2.561
peak=   -3.813 closest distance to " CG  PRO A 243 " =    1.573
peak=   -3.806 closest distance to " CG  ARG A 219 " =    2.431
peak=   -3.805 closest distance to " CD  ARG A 138 " =    1.455
peak=   -3.797 closest distance to " O   HOH Z 423 " =    1.084
peak=   -3.790 closest distance to " C   ASN A 285 " =    2.488
peak=   -3.789 closest distance to " O   HOH Z 210 " =    0.905
peak=   -3.776 closest distance to " CD2 LEU A 167 " =    1.698
peak=   -3.771 closest distance to " N   THR A 235 " =    1.231
peak=   -3.738 closest distance to " NH2AARG A 275 " =    5.117
peak=   -3.736 closest distance to " O   HOH Z   5 " =    1.613
peak=   -3.732 closest distance to " C   THR A 279 " =    1.137
peak=   -3.730 closest distance to " O   GLY A 118 " =    2.247
peak=   -3.728 closest distance to " OG  SER A  32 " =    1.163
peak=   -3.718 closest distance to " CG2 VAL A 112 " =    2.558
peak=   -3.710 closest distance to " OD2 ASP A 171 " =    1.902
peak=   -3.706 closest distance to " O   HOH Z 221 " =    1.156
peak=   -3.701 closest distance to " CD  LYS A 289 " =    2.498
peak=   -3.693 closest distance to " OG  SER A  97 " =    2.228
peak=   -3.689 closest distance to " O   HOH Z  60 " =    1.878
peak=   -3.685 closest distance to " O   HOH Z 252 " =    1.093
peak=   -3.665 closest distance to " CB  LEU A 167 " =    2.179
peak=   -3.651 closest distance to " CD  ARG A 156 " =    1.906
peak=   -3.648 closest distance to " O   HOH Z 380 " =    4.369
peak=   -3.648 closest distance to " CB  ALA A 161 " =    2.625
peak=   -3.640 closest distance to " O   VAL A 121 " =    0.965
peak=   -3.640 closest distance to " O   HOH Z  92 " =    1.212
peak=   -3.628 closest distance to " CG  ARG A 269 " =    2.342
peak=   -3.612 closest distance to " OE1 GLN A  88 " =    0.961
peak=   -3.597 closest distance to " CA  ASP A 298 " =    1.059
peak=   -3.569 closest distance to " O   HOH Z 234 " =    4.275
peak=   -3.567 closest distance to " O   HOH Z 377 " =    0.850
peak=   -3.563 closest distance to " CA  VAL A 197 " =    1.027
peak=   -3.556 closest distance to " O   HOH Z  15 " =    1.608
peak=   -3.556 closest distance to " OG1 THR A  82 " =    1.707
peak=   -3.539 closest distance to " O   HOH Z  17 " =    1.224
peak=   -3.527 closest distance to " O   ALA A   1 " =    1.957
peak=   -3.526 closest distance to " O   HOH Z  30 " =    0.887
peak=   -3.525 closest distance to " CD2 LEU A 300 " =    2.742
peak=   -3.523 closest distance to " OH  TYR A 169 " =    0.939
peak=   -3.522 closest distance to " SG  CYS A 168 " =    1.136
peak=   -3.521 closest distance to " ND2 ASN A  39 " =    1.326
peak=   -3.521 closest distance to " O   HOH Z  38 " =    1.256
peak=   -3.518 closest distance to " O   HOH Z 208 " =    1.447
peak=   -3.512 closest distance to " CA  ASN A 127 " =    0.997
peak=   -3.501 closest distance to " CG2 THR A   4 " =    1.882
peak=   -3.501 closest distance to " ND2 ASN A  60 " =    1.431
peak=   -3.500 closest distance to " O   HOH Z 414 " =    1.967
peak=   -3.497 closest distance to " O   HOH Z 385 " =    3.840
peak=   -3.492 closest distance to " CD  ARG A  14 " =    3.311
peak=   -3.486 closest distance to " NH1BARG A 190 " =    2.396
peak=   -3.483 closest distance to " CA  SER A 276 " =    1.386
peak=   -3.483 closest distance to " CB  SER A 146 " =    2.134
peak=   -3.482 closest distance to " CD1 LEU A  25 " =    2.540
peak=   -3.480 closest distance to " O   HOH Z 185 " =    2.020
peak=   -3.470 closest distance to " N   GLN A  58 " =    1.587
peak=   -3.468 closest distance to " O   HOH Z 423 " =    2.344
peak=   -3.458 closest distance to " CG1 VAL A 296 " =    1.305
peak=   -3.456 closest distance to " O   HOH Z 396 " =    1.546
peak=   -3.453 closest distance to " OG  SER A  26 " =    1.416
peak=   -3.452 closest distance to " C   ASN A 187 " =    1.963
peak=   -3.440 closest distance to " C   GLY A 133 " =    1.241
peak=   -3.436 closest distance to " O   HOH Z 136 " =    2.271
peak=   -3.434 closest distance to " CD1 LEU A 228 " =    2.540
peak=   -3.428 closest distance to " NE2 GLN A  88 " =    0.913
peak=   -3.426 closest distance to " O   HOH Z 231 " =    2.024
peak=   -3.425 closest distance to " O   HOH Z 275 " =    1.529
peak=   -3.424 closest distance to " O   HOH Z 189 " =    1.819
peak=   -3.421 closest distance to " CD2 PHE A  61 " =    2.019
peak=   -3.420 closest distance to " O   HOH Z 124 " =    1.549
peak=   -3.416 closest distance to " N   ALA A  43 " =    2.653
peak=   -3.415 closest distance to " O   HOH Z  49 " =    0.876
peak=   -3.412 closest distance to " C   ALA A 158 " =    1.183
peak=   -3.404 closest distance to " NH2BARG A 145 " =    2.454
peak=   -3.403 closest distance to " CB  ALA A 227 " =    2.346
peak=   -3.402 closest distance to " CD  GLU A 236 " =    0.991
peak=   -3.395 closest distance to " O   HOH Z 246 " =    1.244
peak=   -3.391 closest distance to " O   HOH Z 384 " =    1.816
peak=   -3.388 closest distance to " CA  GLY A  23 " =    2.282
peak=   -3.385 closest distance to " C   VAL A 265 " =    0.864
peak=   -3.383 closest distance to " CB  ASP A 162 " =    2.613
peak=   -3.383 closest distance to " O   HOH Z 351 " =    1.385
peak=   -3.376 closest distance to " O   HOH Z 198 " =    1.445
peak=   -3.372 closest distance to " O   HOH Z  93 " =    1.457
peak=   -3.359 closest distance to " CG1 VAL A 112 " =    2.400
peak=   -3.356 closest distance to " O   HOH Z 231 " =    1.485
peak=   -3.355 closest distance to " O   HOH Z 166 " =    2.128
peak=   -3.351 closest distance to " N   GLY A  17 " =    1.673
peak=   -3.347 closest distance to " C   HIS A 108 " =    1.162
peak=   -3.343 closest distance to " O   HOH Z 179 " =    2.222
peak=   -3.339 closest distance to " CG  GLU A 277 " =    1.297
peak=   -3.338 closest distance to " N   ARG A 275 " =    1.060
peak=   -3.337 closest distance to " CG  GLN A  88 " =    0.879
peak=   -3.337 closest distance to " CD  PRO A 198 " =    1.094
peak=   -3.337 closest distance to " O   HOH Z  39 " =    1.765
peak=   -3.336 closest distance to " ND2BASN A 224 " =    1.889
peak=   -3.334 closest distance to " CG  ASP A  50 " =    2.217
peak=   -3.334 closest distance to " CA  ALA A 137 " =    2.571
peak=   -3.325 closest distance to " O   HOH Z 132 " =    1.197
peak=   -3.324 closest distance to " O   HOH Z 418 " =    1.500
peak=   -3.322 closest distance to " O   HOH Z 150 " =    1.317
peak=   -3.321 closest distance to " CB  GLN A  55 " =    1.470
peak=   -3.321 closest distance to " CG  GLU A  53 " =    1.500
peak=   -3.321 closest distance to " NE1 TRP A 266 " =    2.186
peak=   -3.321 closest distance to " NH1 ARG A 195 " =    1.022
peak=   -3.317 closest distance to " O   PRO A 198 " =    1.244
peak=   -3.311 closest distance to " O   HOH Z 165 " =    1.973
peak=   -3.309 closest distance to " CH2 TRP A 177 " =    2.070
peak=   -3.309 closest distance to " ND2 ASN A  60 " =    1.541
peak=   -3.308 closest distance to " O   HOH Z 388 " =    1.823
peak=   -3.303 closest distance to " CB  SER A  63 " =    3.224
peak=   -3.302 closest distance to " O   HOH Z 151 " =    1.780
peak=   -3.301 closest distance to " O   TYR A  15 " =    1.598
peak=   -3.299 closest distance to " OG  SER A  87 " =    1.597
peak=   -3.298 closest distance to " O   HOH Z 171 " =    2.451
peak=   -3.297 closest distance to " O   HOH Z 108 " =    2.149
peak=   -3.296 closest distance to " C   GLY A  91 " =    1.563
peak=   -3.294 closest distance to " CE3 TRP A 150 " =    2.464
peak=   -3.289 closest distance to " CB  PHE A 208 " =    2.349
peak=   -3.286 closest distance to " SG  CYS A 260 " =    2.607
peak=   -3.286 closest distance to " CG1 VAL A 265 " =    2.374
peak=   -3.283 closest distance to " O   HOH Z  11 " =    1.329
peak=   -3.283 closest distance to " CE2 TRP A  85 " =    1.107
peak=   -3.278 closest distance to " OH  TYR A 172 " =    1.735
peak=   -3.276 closest distance to " O   HOH Z  43 " =    1.807
peak=   -3.275 closest distance to " CG2 THR A 182 " =    2.365
peak=   -3.272 closest distance to " O   HOH Z 176 " =    1.329
peak=   -3.272 closest distance to " OG  SER A  62 " =    1.478
peak=   -3.264 closest distance to " OD2 ASP A 298 " =    1.021
peak=   -3.256 closest distance to " OD1 ASN A 148 " =    1.429
peak=   -3.255 closest distance to " CZ  TYR A 169 " =    1.814
peak=   -3.252 closest distance to " CB  ALA A 291 " =    2.586
peak=   -3.252 closest distance to " CB  TYR A  15 " =    2.337
peak=   -3.251 closest distance to " CH2 TRP A 179 " =    1.170
peak=   -3.243 closest distance to " CG  TRP A 266 " =    1.994
peak=   -3.235 closest distance to " CD1 LEU A 101 " =    2.900
peak=   -3.235 closest distance to " OE2 GLU A 277 " =    2.831
peak=   -3.233 closest distance to " O   HOH Z 296 " =    1.902
peak=   -3.226 closest distance to " O   HOH Z 283 " =    2.088
peak=   -3.223 closest distance to " O   HOH Z 186 " =    1.814
peak=   -3.221 closest distance to " CA  GLY A 203 " =    2.185
peak=   -3.218 closest distance to " O   ALA A 100 " =    2.133
peak=   -3.217 closest distance to " CG1 VAL A 112 " =    2.662
peak=   -3.216 closest distance to " O   HOH Z  91 " =    2.016
peak=   -3.212 closest distance to " CD  GLN A 223 " =    1.527
peak=   -3.206 closest distance to " O   GLY A 196 " =    1.118
peak=   -3.202 closest distance to " O   HOH Z 292 " =    4.307
peak=   -3.192 closest distance to " O   HOH Z 233 " =    2.388
peak=   -3.192 closest distance to " O   SER A 135 " =    1.891
peak=   -3.192 closest distance to " O  BHOH Z 338 " =    1.426
peak=   -3.191 closest distance to " O   HOH Z 139 " =    3.973
peak=   -3.190 closest distance to " O   HOH Z 100 " =    0.964
peak=   -3.188 closest distance to " O   HOH Z 297 " =    2.825
peak=   -3.186 closest distance to " CD  ARG A 195 " =    4.995
peak=   -3.171 closest distance to " O   HOH Z 353 " =    2.433
peak=   -3.168 closest distance to " O   HOH Z 118 " =    4.708
peak=   -3.165 closest distance to " O   MET A 113 " =    1.085
peak=   -3.165 closest distance to " CG2 ILE A  49 " =    2.636
peak=   -3.164 closest distance to " O   VAL A 197 " =    1.262
peak=   -3.164 closest distance to " NH1 ARG A 195 " =    2.665
peak=   -3.156 closest distance to " C   SER A 206 " =    1.534
peak=   -3.155 closest distance to " O   HOH Z 177 " =    1.610
peak=   -3.154 closest distance to " O   HOH Z   6 " =    1.934
peak=   -3.153 closest distance to " O   HOH Z 427 " =    1.480
peak=   -3.145 closest distance to " O   HOH Z 313 " =    1.229
peak=   -3.137 closest distance to " CD1 TYR A 247 " =    2.152
peak=   -3.133 closest distance to " O   HOH Z 407 " =    1.510
peak=   -3.130 closest distance to " CE2 PHE A  38 " =    2.058
peak=   -3.119 closest distance to " O   HOH Z 369 " =    2.416
peak=   -3.114 closest distance to " O   PHE A 218 " =    1.409
peak=   -3.111 closest distance to " O   HOH Z 111 " =    1.106
peak=   -3.109 closest distance to " CG2 VAL A 296 " =    0.886
peak=   -3.108 closest distance to " CG2 THR A 251 " =    1.808
peak=   -3.101 closest distance to " O   HOH Z 200 " =    1.241
peak=   -3.098 closest distance to " O   HOH Z 426 " =    2.308
peak=   -3.097 closest distance to " O   HOH Z   1 " =    4.940
peak=   -3.083 closest distance to " N   ARG A 275 " =    1.300
peak=   -3.082 closest distance to " CD  ARG A 139 " =    1.579
peak=   -3.081 closest distance to " ND2 ASN A  45 " =    1.091
peak=   -3.078 closest distance to " C   LEU A 255 " =    1.757
peak=   -3.077 closest distance to " O   HOH Z 400 " =    1.344
peak=   -3.076 closest distance to " ND2 ASN A 252 " =    1.586
peak=   -3.075 closest distance to " CA  HIS A  86 " =    2.224
peak=   -3.074 closest distance to " O   ALA A 256 " =    1.591
peak=   -3.074 closest distance to " O   HOH Z 389 " =    1.162
peak=   -3.067 closest distance to " CE  MET A  93 " =    1.282
peak=   -3.051 closest distance to " CG1 VAL A 112 " =    2.816
peak=   -3.026 closest distance to " CZ  ARG A  66 " =    1.187
peak=   -3.015 closest distance to " CB  CYS A 254 " =    2.471

================= 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    :  0.4900 0.4811   6.292640e+00   6.278906e+00
   1_bss:  0.4828 0.4708   6.289285e+00   6.272782e+00
   1_xyz:  0.4160 0.4384   6.203080e+00   6.230258e+00
   1_adp:  0.3738 0.4236   6.142709e+00   6.212205e+00
   1_occ:  0.3735 0.4244   6.142248e+00   6.213138e+00
   2_bss:  0.3720 0.4195   6.143596e+00   6.212494e+00
   2_xyz:  0.3050 0.3715   6.003494e+00   6.134540e+00
   2_adp:  0.2902 0.3599   5.971814e+00   6.110899e+00
   2_occ:  0.2901 0.3597   5.971168e+00   6.110592e+00
   3_bss:  0.2894 0.3584   5.972007e+00   6.110094e+00
   3_xyz:  0.2105 0.2679   5.687782e+00   5.870126e+00
   3_adp:  0.1901 0.2474   5.603629e+00   5.802883e+00
   3_occ:  0.1898 0.2473   5.603486e+00   5.803008e+00
   4_bss:  0.1887 0.2458   5.602126e+00   5.800307e+00
   4_xyz:  0.1580 0.2058   5.436892e+00   5.644981e+00
   4_adp:  0.1451 0.1902   5.364336e+00   5.576523e+00
   4_occ:  0.1450 0.1901   5.363835e+00   5.576186e+00
   5_bss:  0.1452 0.1909   5.366612e+00   5.579568e+00
   5_xyz:  0.1316 0.1776   5.282972e+00   5.504639e+00
   5_adp:  0.1286 0.1759   5.269501e+00   5.495784e+00
   5_occ:  0.1285 0.1759   5.269091e+00   5.495603e+00
   5_bss:  0.1285 0.1758   5.269010e+00   5.495438e+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:  0.300  20.000   6.542  10.907   7.179   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.542  10.907   7.179   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.542  10.907   7.179   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.542  10.907   7.179   0.000   0.000   0.000
   2_bss:  0.296  34.466   3.421   7.077   4.628   0.000   0.000   0.000
   2_xyz:  0.296  34.466   3.421   7.077   4.628   0.000   0.000   0.000
   2_adp:  0.296  34.466   3.421   7.077   4.628   0.000   0.000   0.000
   2_occ:  0.296  34.466   3.421   7.077   4.628   0.000   0.000   0.000
   3_bss:  0.301  54.064   2.219   4.725   2.745   0.000   0.000   0.000
   3_xyz:  0.301  54.064   2.219   4.725   2.745   0.000   0.000   0.000
   3_adp:  0.301  54.064   2.219   4.725   2.745   0.000   0.000   0.000
   3_occ:  0.301  54.064   2.219   4.725   2.745   0.000   0.000   0.000
   4_bss:  0.320  52.539   1.279   2.819   1.835   0.000   0.000   0.000
   4_xyz:  0.320  52.539   1.279   2.819   1.835   0.000   0.000   0.000
   4_adp:  0.320  52.539   1.279   2.819   1.835   0.000   0.000   0.000
   4_occ:  0.320  52.539   1.279   2.819   1.835   0.000   0.000   0.000
   5_bss:  0.325  57.327   0.891   1.974   1.563   0.000   0.000   0.000
   5_xyz:  0.325  57.327   0.891   1.974   1.563   0.000   0.000   0.000
   5_adp:  0.325  57.327   0.891   1.974   1.563   0.000   0.000   0.000
   5_occ:  0.325  57.327   0.891   1.974   1.563   0.000   0.000   0.000
   5_bss:  0.323  57.120  -0.522   0.385   0.137   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.162 0.3912  0.4557    73197.832
   1_bss:  60.157 0.3893  0.5671    70824.354
   1_xyz:  52.569 0.4860  0.7006    57378.566
   1_adp:  49.174 0.5290  0.8140    52137.220
   1_occ:  49.238 0.5281  0.8122    52261.179
   2_bss:  48.975 0.5313  0.7356    51931.799
   2_xyz:  41.137 0.6281  0.8670    39546.828
   2_adp:  39.154 0.6523  0.8986    36662.828
   2_occ:  39.126 0.6526  0.8986    36600.351
   3_bss:  38.966 0.6545  0.8468    36472.174
   3_xyz:  27.539 0.7837  0.9684    18941.993
   3_adp:  24.887 0.8123  0.9843    16211.430
   3_occ:  24.898 0.8122  0.9841    16240.883
   4_bss:  24.762 0.8136  0.9435    16079.382
   4_xyz:  19.964 0.8617  0.9746    11011.726
   4_adp:  18.235 0.8782  0.9796     9462.243
   4_occ:  18.225 0.8783  0.9797     9457.757
   5_bss:  18.278 0.8780  0.9627     9558.178
   5_xyz:  16.651 0.8926  0.9692     8187.033
   5_adp:  16.395 0.8952  0.9664     8078.604
   5_occ:  16.387 0.8952  0.9662     8076.402
   5_bss:  16.383 0.8953  0.9657     8071.204
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.3926e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.3926e+01
   1_xyz:   1.756  0.014  0.110 18.222  0.007  4.124   1.5093e-01
   1_adp:   1.756  0.014  0.110 18.222  0.007  4.124   1.5093e-01
   1_occ:   1.756  0.014  0.110 18.222  0.007  4.124   1.5093e-01
   2_bss:   1.756  0.014  0.110 18.222  0.007  4.124   1.5093e-01
   2_xyz:   1.219  0.008  0.080 16.443  0.005  4.111   8.6114e-02
   2_adp:   1.219  0.008  0.080 16.443  0.005  4.111   8.6114e-02
   2_occ:   1.219  0.008  0.080 16.443  0.005  4.111   8.6114e-02
   3_bss:   1.219  0.008  0.080 16.443  0.005  4.111   8.6114e-02
   3_xyz:   1.355  0.010  0.097 16.047  0.005  4.135   9.8795e-02
   3_adp:   1.355  0.010  0.097 16.047  0.005  4.135   9.8795e-02
   3_occ:   1.355  0.010  0.097 16.047  0.005  4.135   9.8795e-02
   4_bss:   1.355  0.010  0.097 16.047  0.005  4.135   9.8795e-02
   4_xyz:   0.991  0.007  0.075 15.663  0.004  4.126   6.2196e-02
   4_adp:   0.991  0.007  0.075 15.663  0.004  4.126   6.2196e-02
   4_occ:   0.991  0.007  0.075 15.663  0.004  4.126   6.2196e-02
   5_bss:   0.991  0.007  0.075 15.663  0.004  4.126   6.2196e-02
   5_xyz:   1.006  0.007  0.076 15.337  0.003  4.132   5.9835e-02
   5_adp:   1.006  0.007  0.076 15.337  0.003  4.132   5.9835e-02
   5_occ:   1.006  0.007  0.076 15.337  0.003  4.132   5.9835e-02
   5_bss:   1.006  0.007  0.076 15.337  0.003  4.132   5.9835e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.100   6.9897e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.100   6.9897e+00
   1_xyz:  15.631  0.171  0.523 87.212  0.051  2.182   1.0520e-01
   1_adp:  15.631  0.171  0.523 87.212  0.051  2.182   1.0520e-01
   1_occ:  15.631  0.171  0.523 87.212  0.051  2.182   1.0520e-01
   2_bss:  15.631  0.171  0.523 87.212  0.051  2.182   1.0520e-01
   2_xyz:   8.483  0.090  0.284 84.838  0.036  2.068   5.9753e-02
   2_adp:   8.483  0.090  0.284 84.838  0.036  2.068   5.9753e-02
   2_occ:   8.483  0.090  0.284 84.838  0.036  2.068   5.9753e-02
   3_bss:   8.483  0.090  0.284 84.838  0.036  2.068   5.9753e-02
   3_xyz:   8.674  0.071  0.335 78.640  0.037  2.156   8.4462e-02
   3_adp:   8.674  0.071  0.335 78.640  0.037  2.156   8.4462e-02
   3_occ:   8.674  0.071  0.335 78.640  0.037  2.156   8.4462e-02
   4_bss:   8.674  0.071  0.335 78.640  0.037  2.156   8.4462e-02
   4_xyz:   7.307  0.048  0.358 85.142  0.037  2.309   4.2504e-02
   4_adp:   7.307  0.048  0.358 85.142  0.037  2.309   4.2504e-02
   4_occ:   7.307  0.048  0.358 85.142  0.037  2.309   4.2504e-02
   5_bss:   7.307  0.048  0.358 85.142  0.037  2.309   4.2504e-02
   5_xyz:   7.113  0.048  0.418 81.890  0.030  2.327   4.1535e-02
   5_adp:   7.113  0.048  0.418 81.890  0.030  2.327   4.1535e-02
   5_occ:   7.113  0.048  0.418 81.890  0.030  2.327   4.1535e-02
   5_bss:   7.113  0.048  0.418 81.890  0.030  2.327   4.1535e-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: 107.63   0.00  13.97  75.06   0.00  11.72 107.63   0.00  26.23
   1_occ: 107.63   0.00  13.97  75.06   0.00  11.72 107.63   0.00  26.23
   2_bss: 107.63   0.00  13.97  75.06   0.00  11.72 107.63   0.00  26.23
   2_xyz: 107.63   0.00  13.97  75.06   0.00  11.72 107.63   0.00  26.23
   2_adp: 106.96   0.00  14.13  74.00   0.00  11.18 106.96   0.00  30.19
   2_occ: 106.96   0.00  14.13  74.00   0.00  11.18 106.96   0.00  30.19
   3_bss: 106.96   0.00  14.13  74.00   0.00  11.18 106.96   0.00  30.19
   3_xyz: 106.96   0.00  14.13  74.00   0.00  11.18 106.96   0.00  30.19
   3_adp: 106.13   0.00  13.91  73.33   0.00  10.33 106.13   2.36  33.36
   3_occ: 106.13   0.00  13.91  73.33   0.00  10.33 106.13   2.36  33.36
   4_bss: 106.13   0.00  13.91  73.33   0.00  10.33 106.13   2.36  33.36
   4_xyz: 106.13   0.00  13.91  73.33   0.00  10.33 106.13   2.36  33.36
   4_adp:  95.43   0.00  14.43  85.05   0.00   9.97  95.43   2.31  38.72
   4_occ:  95.43   0.00  14.43  85.05   0.00   9.97  95.43   2.31  38.72
   5_bss:  95.43   0.00  14.43  85.05   0.00   9.97  95.43   2.31  38.72
   5_xyz:  95.43   0.00  14.43  85.05   0.00   9.97  95.43   2.31  38.72
   5_adp:  90.10   0.00  14.36  90.10   0.00   9.76  89.26   1.93  39.43
   5_occ:  90.10   0.00  14.36  90.10   0.00   9.76  89.26   1.93  39.43
   5_bss:  91.56   1.46  15.82  91.56   1.46  11.21  90.72   3.38  40.89
------------------------------------------------------------------------
 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:    1.137    0.021    0.414
   1_adp:    1.137    0.021    0.414
   1_occ:    1.137    0.021    0.414
   2_bss:    1.137    0.021    0.414
   2_xyz:    1.911    0.041    0.562
   2_adp:    1.911    0.041    0.562
   2_occ:    1.911    0.041    0.562
   3_bss:    1.911    0.041    0.562
   3_xyz:    1.625    0.024    0.735
   3_adp:    1.625    0.024    0.735
   3_occ:    1.625    0.024    0.735
   4_bss:    1.625    0.024    0.735
   4_xyz:    1.724    0.021    0.787
   4_adp:    1.724    0.021    0.787
   4_occ:    1.724    0.021    0.787
   5_bss:    1.724    0.021    0.787
   5_xyz:    1.799    0.019    0.822
   5_adp:    1.799    0.019    0.822
   5_occ:    1.799    0.019    0.822
   5_bss:    1.799    0.019    0.822
------------------------------------------------------------------------

CPU time actual refinement: 358.98


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/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_948/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_948/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 358.83 
  Macro-tasks:
    bulk solvent and scale       = 41.35  
    individual site refinement   = 152.80 
    weights calculation          = 33.19  
    collect and process          = 6.50   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 233.96 
  Micro-tasks:
    mask                            = 2.40   
    f_calc                          = 114.19 
    alpha_beta                      = 8.30   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 125.18 
    fmodel                         = 7.54   
    r_factors                      = 0.27   
    phase_errors                   = 10.32  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 269.57 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.955 micro seconds
Total CPU time: 6.21 minutes
from_scatterers_fft:    668 calls, 113.80 s
gradients_fft:          612 calls, 111.09 s

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

# Date 2008-01-16 Time 02:49:43 PST -0800 (1200480583.84 s)
Start R-work = 0.4900, R-free = 0.4811 (no bulk solvent and anisotropic scale)
Final R-work = 0.1440, R-free = 0.1914 (no bulk solvent and anisotropic scale)

Start R-work = 0.4828, R-free = 0.4708
Final R-work = 0.1285, R-free = 0.1758