# Date 2008-01-16 Time 03:17:56 PST -0800 (1200482276.68 s)
#phil __OFF__

Command line arguments: "../1179.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 20503
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1179

-------------------------------------------------------------------------------
  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: (71.655, 47.6339, 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: 3.32, per 1000 atoms: 1.18


================================== 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: (71.655, 47.6339, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97139
Completeness in resolution range: 0.926588
Completeness with d_max=infinity: 0.923835

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1461
                             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: (71.655, 47.6339, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97139
Completeness in resolution range: 0.926588
Completeness with d_max=infinity: 0.923835

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1465 -  4.2195 [2219/2248]  1999   220   9.9%
  bin  2:  4.2195 -  3.3612 [2127/2150]  1914   213  10.0%
  bin  3:  3.3612 -  2.9398 [2098/2123]  1883   215  10.2%
  bin  4:  2.9398 -  2.6726 [2097/2113]  1894   203   9.7%
  bin  5:  2.6726 -  2.4820 [2051/2089]  1844   207  10.1%
  bin  6:  2.4820 -  2.3362 [2074/2107]  1872   202   9.7%
  bin  7:  2.3362 -  2.2196 [2036/2073]  1824   212  10.4%
  bin  8:  2.2196 -  2.1232 [2027/2069]  1827   200   9.9%
  bin  9:  2.1232 -  2.0417 [2059/2096]  1855   204   9.9%
  bin 10:  2.0417 -  1.9714 [ 801/2073]   718    83  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/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: 0.13 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:
        1.54 -     2.21: 13
        2.21 -     2.88: 1269
        2.88 -     3.56: 4426
        3.56 -     4.23: 9146
        4.23 -     4.90: 13255
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.539 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.788 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.848 3.120 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.848 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28104 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_1179/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/model_refine_001.geo

CPU time processing inputs: 9.10


============================ 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 = 71.655 47.63395 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 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4887   r_free= 0.4806   ksol= 0.00   Bsol= 0.00   scale= 0.781    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.290345                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7068 0.99   1437  162 0.4023 0.3894      6.6082      6.5759|
|  2:  4.7068 -  3.7546 0.99   1385  149 0.4062 0.4324       6.813      6.8938|
|  3:  3.7546 -  3.2856 0.99   1362  155 0.4585 0.4040      6.6816      6.6245|
|  4:  3.2856 -  2.9877 0.99   1349  148 0.4771 0.4646      6.5173      6.5099|
|  5:  2.9877 -  2.7749 0.98   1332  148 0.5213 0.5446      6.3747      6.3728|
|  6:  2.7749 -  2.6122 0.99   1342  151 0.5159 0.5058      6.2797      6.2278|
|  7:  2.6122 -  2.4820 0.99   1327  145 0.5272 0.4542       6.254      6.1629|
|  8:  2.4820 -  2.3744 0.99   1326  148 0.5331 0.5485       6.165      6.2092|
|  9:  2.3744 -  2.2833 0.99   1315  149 0.5445 0.5300      6.1335      6.1194|
| 10:  2.2833 -  2.2047 0.98   1331  148 0.5084 0.5404      6.0868      6.0947|
| 11:  2.2047 -  2.1360 0.98   1310  138 0.5208 0.5312      6.0294      6.0334|
| 12:  2.1360 -  2.0751 1.00   1311  147 0.5459 0.5470      5.9533      5.9898|
| 13:  2.0751 -  2.0206 0.88   1175  141 0.5519 0.5255      5.8735      5.8378|
| 14:  2.0206 -  1.9714 0.24    328   30 0.5740 0.5177      5.8249      5.8064|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7068  1437   162  0.70  34.58   0.79     0.72      72322.03|
|  2:  4.7068 -  3.7546  1385   149  0.69  36.11   0.87     0.75     108441.66|
|  3:  3.7546 -  3.2856  1362   155  0.56  46.73   0.81     0.68     121438.90|
|  4:  3.2856 -  2.9877  1349   148  0.45  55.94   0.79     0.55     111927.98|
|  5:  2.9877 -  2.7749  1332   148  0.36  62.78   0.72     0.44      92060.90|
|  6:  2.7749 -  2.6122  1342   151  0.36  63.17   0.73     0.42      74804.18|
|  7:  2.6122 -  2.4820  1327   145  0.38  61.22   0.72     0.43      63348.84|
|  8:  2.4820 -  2.3744  1326   148  0.34  64.28   0.70     0.41      60498.87|
|  9:  2.3744 -  2.2833  1315   149  0.29  68.40   0.72     0.35      58080.32|
| 10:  2.2833 -  2.2047  1331   148  0.25  71.30   0.75     0.30      57013.88|
| 11:  2.2047 -  2.1360  1310   138  0.22  73.72   0.76     0.27      51955.79|
| 12:  2.1360 -  2.0751  1311   147  0.20  75.51   0.72     0.26      48791.18|
| 13:  2.0751 -  2.0206  1175   141  0.21  74.43   0.71     0.27      41118.15|
| 14:  2.0206 -  1.9714   328    30  0.24  71.99   0.67     0.29      33057.94|
|alpha:            min =        0.26 max =            0.75 mean =         0.45|
|beta:             min =    33057.94 max =       121438.90 mean =     73808.97|
|figures of merit: min =        0.00 max =            1.00 mean =         0.39|
|phase err.(work): min =        0.00 max =           90.00 mean =        60.42|
|phase err.(test): min =        0.00 max =           89.98 mean =        60.38|
|-----------------------------------------------------------------------------|

============================== 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 = 17.988538             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.475   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.575330              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.975   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      169 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      687 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1494 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2603 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3899 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5032 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6494 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7741 |
|-----------------------------------------------------------------------------|
|-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 |       53.994 |
| 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  1.196 |       1.877 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    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 = 12.123)------------------------------------------|
|    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 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4928   r_free= 0.4852   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:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.291251                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4810   r_free= 0.4683   ksol= 0.30   Bsol= 20.00   scale= 0.969   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.16,9.50,7.16,0.00,0.00,0.00); trace/3= 8.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.289082                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.533530             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.550   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.299208              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.356   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4810      final r-factor (work) = 0.4094          |
| start r-factor (free) = 0.4683      final r-factor (free) = 0.4348          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 99.6809 = 14.53 * 0.50 * 6.2871 + 1.00 * 53.9939                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.2795 = 14.53 * 0.50 * 6.2093 + 1.00 * 0.1579                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4094      final r-factor (work) = 0.3691          |
| start r-factor (free) = 0.4348      final r-factor (free) = 0.4211          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.0816 = 1.30 * 1.00 * 6.2093 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.0029 = 1.30 * 1.00 * 6.1468 + 1.00 * 0.0170                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.20  13.44    None  None   None       |
|    all(noH): 2823   0      0.00    102.20  13.44    None  None   None       |
|    Sol.    : 438    0      0.00    102.20  26.75    None  None   None       |
|    Mac.    : 2385   0      0.00    81.06   11.00    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:     0.000 -  10.220: 1478   |   5:    51.099 -  61.319:   42        |
|      1:    10.220 -  20.440:  777   |   6:    61.319 -  71.539:   16        |
|      2:    20.440 -  30.660:  307   |   7:    71.539 -  81.759:    8        |
|      3:    30.660 -  40.880:  130   |   8:    81.759 -  91.979:    1        |
|      4:    40.880 -  51.099:   61   |   9:    91.979 - 102.199:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3691 r_free = 0.4211             target_work(ml) = 6.131         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3686 r_free = 0.4214             target_work(ml) = 6.131         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3686   r_free= 0.4214   ksol= 0.30   Bsol= 20.00   scale= 1.072   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.16,9.50,7.16,0.00,0.00,0.00); trace/3= 8.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.130928                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3678   r_free= 0.4170   ksol= 0.33   Bsol= 50.00   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.30,6.48,5.21,0.00,0.00,0.00); trace/3= 5.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.132256                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.200657              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.926   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.686537              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.240  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3678      final r-factor (work) = 0.2891          |
| start r-factor (free) = 0.4170      final r-factor (free) = 0.3588          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.2788 = 7.20 * 0.50 * 6.1441 + 1.00 * 0.1579                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.8322 = 7.20 * 0.50 * 6.0400 + 1.00 * 0.0861                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2891      final r-factor (work) = 0.2712          |
| start r-factor (free) = 0.3588      final r-factor (free) = 0.3399          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1636 = 0.69 * 1.00 * 6.0400 + 1.00 * 0.0169                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0879 = 0.69 * 1.00 * 5.9352 + 1.00 * 0.0132                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.70  13.53    None  None   None       |
|    all(noH): 2823   0      0.00    101.70  13.53    None  None   None       |
|    Sol.    : 438    0      0.00    101.70  31.94    None  None   None       |
|    Mac.    : 2385   0      0.00    78.75   10.15    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 -  10.170: 1535   |   5:    50.849 -  61.019:   46        |
|      1:    10.170 -  20.340:  716   |   6:    61.019 -  71.189:   19        |
|      2:    20.340 -  30.510:  278   |   7:    71.189 -  81.359:    5        |
|      3:    30.510 -  40.680:  137   |   8:    81.359 -  91.529:    0        |
|      4:    40.680 -  50.849:   84   |   9:    91.529 - 101.699:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2712 r_free = 0.3399             target_work(ml) = 5.910         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2711 r_free = 0.3396             target_work(ml) = 5.909         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2711   r_free= 0.3396   ksol= 0.33   Bsol= 50.00   scale= 1.056   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.30,6.48,5.21,0.00,0.00,0.00); trace/3= 5.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.908987                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2695   r_free= 0.3370   ksol= 0.32   Bsol= 50.00   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.27,4.06,3.14,0.00,0.00,0.00); trace/3= 3.49                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.909298                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.761244              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.670  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.412868              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 117.832  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2695      final r-factor (work) = 0.1991          |
| start r-factor (free) = 0.3370      final r-factor (free) = 0.2522          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.2178 = 4.76 * 0.50 * 5.9361 + 1.00 * 0.0861                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.8905 = 4.76 * 0.50 * 5.8010 + 1.00 * 0.0805                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1991      final r-factor (work) = 0.1800          |
| start r-factor (free) = 0.2522      final r-factor (free) = 0.2333          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4082 = 0.41 * 1.00 * 5.8010 + 1.00 * 0.0131                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3178 = 0.41 * 1.00 * 5.5867 + 1.00 * 0.0113                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.07   13.77    None  None   None       |
|    all(noH): 2823   0      0.00    94.07   13.77    None  None   None       |
|    Sol.    : 438    0      1.25    94.07   36.98    None  None   None       |
|    Mac.    : 2385   0      0.00    83.41   9.51     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 -   9.407: 1570   |   5:    47.034 -  56.441:   85        |
|      1:     9.407 -  18.814:  661   |   6:    56.441 -  65.848:   39        |
|      2:    18.814 -  28.221:  199   |   7:    65.848 -  75.255:   11        |
|      3:    28.221 -  37.627:  125   |   8:    75.255 -  84.661:    6        |
|      4:    37.627 -  47.034:  124   |   9:    84.661 -  94.068:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1800 r_free = 0.2333             target_work(ml) = 5.549         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1798 r_free = 0.2331             target_work(ml) = 5.548         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1798   r_free= 0.2331   ksol= 0.32   Bsol= 50.00   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.27,4.06,3.14,0.00,0.00,0.00); trace/3= 3.49                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.548033                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1788   r_free= 0.2325   ksol= 0.32   Bsol= 50.00   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.92,2.53,2.07,0.00,0.00,0.00); trace/3= 2.17                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.548605                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.762756              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.369   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.344225              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 157.673  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1788      final r-factor (work) = 0.1467          |
| start r-factor (free) = 0.2325      final r-factor (free) = 0.1942          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8071 = 2.76 * 0.50 * 5.5934 + 1.00 * 0.0805                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6171 = 2.76 * 0.50 * 5.4680 + 1.00 * 0.0637                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1467      final r-factor (work) = 0.1399          |
| start r-factor (free) = 0.1942      final r-factor (free) = 0.1879          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8935 = 0.34 * 1.00 * 5.4680 + 1.00 * 0.0113                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8538 = 0.34 * 1.00 * 5.3525 + 1.00 * 0.0113                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.41   13.88    None  None   None       |
|    all(noH): 2823   0      0.00    89.41   13.88    None  None   None       |
|    Sol.    : 438    0      2.02    89.41   38.10    None  None   None       |
|    Mac.    : 2385   0      0.00    86.73   9.43     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.941: 1507   |   5:    44.704 -  53.644:   92        |
|      1:     8.941 -  17.881:  724   |   6:    53.644 -  62.585:   62        |
|      2:    17.881 -  26.822:  181   |   7:    62.585 -  71.526:   20        |
|      3:    26.822 -  35.763:  101   |   8:    71.526 -  80.466:    6        |
|      4:    35.763 -  44.704:  122   |   9:    80.466 -  89.407:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1399 r_free = 0.1879             target_work(ml) = 5.339         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1398 r_free = 0.1878             target_work(ml) = 5.339         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1398   r_free= 0.1878   ksol= 0.32   Bsol= 50.00   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.92,2.53,2.07,0.00,0.00,0.00); trace/3= 2.17                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.338538                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1399   r_free= 0.1882   ksol= 0.33   Bsol= 53.30   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.50,1.93,1.88,0.00,0.00,0.00); trace/3= 1.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.340713                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.934339              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 121.883  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.616394              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 157.346  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1399      final r-factor (work) = 0.1238          |
| start r-factor (free) = 0.1882      final r-factor (free) = 0.1720          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.9186 = 2.93 * 0.50 * 5.3538 + 1.00 * 0.0637                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8411 = 2.93 * 0.50 * 5.2909 + 1.00 * 0.0785                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1238      final r-factor (work) = 0.1209          |
| start r-factor (free) = 0.1720      final r-factor (free) = 0.1705          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2724 = 0.62 * 1.00 * 5.2909 + 1.00 * 0.0112                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2360 = 0.62 * 1.00 * 5.2300 + 1.00 * 0.0123                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.59   13.89    None  None   None       |
|    all(noH): 2823   0      0.00    93.59   13.89    None  None   None       |
|    Sol.    : 438    0      1.49    89.13   38.72    None  None   None       |
|    Mac.    : 2385   0      0.00    93.59   9.33     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 -   9.359: 1611   |   5:    46.793 -  56.151:   90        |
|      1:     9.359 -  18.717:  651   |   6:    56.151 -  65.510:   60        |
|      2:    18.717 -  28.076:  163   |   7:    65.510 -  74.868:   15        |
|      3:    28.076 -  37.434:  123   |   8:    74.868 -  84.227:   10        |
|      4:    37.434 -  46.793:   92   |   9:    84.227 -  93.585:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1209 r_free = 0.1705             target_work(ml) = 5.229         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1209 r_free = 0.1703             target_work(ml) = 5.228         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1209   r_free= 0.1703   ksol= 0.33   Bsol= 53.30   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.50,1.93,1.88,0.00,0.00,0.00); trace/3= 1.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.228236                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7068 0.99   1437  162 0.0983 0.1258       5.368      5.5267|
|  2:  4.7068 -  3.7546 0.99   1385  149 0.0884 0.1151      5.4566      5.7002|
|  3:  3.7546 -  3.2856 0.99   1362  155 0.1127 0.1781      5.5369      5.9424|
|  4:  3.2856 -  2.9877 0.99   1349  148 0.1400 0.1658      5.5487      5.6892|
|  5:  2.9877 -  2.7749 0.98   1332  148 0.1476 0.1951      5.4249      5.6223|
|  6:  2.7749 -  2.6122 0.99   1342  151 0.1391 0.2084      5.3191      5.5668|
|  7:  2.6122 -  2.4820 0.99   1327  145 0.1345 0.1782       5.247      5.4363|
|  8:  2.4820 -  2.3744 0.99   1326  148 0.1268 0.1828      5.1303      5.3677|
|  9:  2.3744 -  2.2833 0.99   1315  149 0.1259 0.2064      5.0935      5.3845|
| 10:  2.2833 -  2.2047 0.98   1331  148 0.1237 0.1792      5.0629      5.2835|
| 11:  2.2047 -  2.1360 0.98   1310  138 0.1255 0.2032      5.0201      5.3879|
| 12:  2.1360 -  2.0751 1.00   1311  147 0.1249 0.1864      4.9601      5.1639|
| 13:  2.0751 -  2.0206 0.88   1175  141 0.1247 0.1903      4.8437      5.0948|
| 14:  2.0206 -  1.9714 0.24    328   30 0.1121 0.1654      4.6928      4.9466|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7068  1437   162  0.94   8.99   0.97     0.95       7163.39|
|  2:  4.7068 -  3.7546  1385   149  0.95   8.41   1.01     0.99       9327.59|
|  3:  3.7546 -  3.2856  1362   155  0.92  12.64   1.02     1.02      12060.96|
|  4:  3.2856 -  2.9877  1349   148  0.90  16.26   1.00     0.97      12581.60|
|  5:  2.9877 -  2.7749  1332   148  0.88  18.61   0.99     0.96      10554.57|
|  6:  2.7749 -  2.6122  1342   151  0.88  18.28   0.98     0.95       8889.25|
|  7:  2.6122 -  2.4820  1327   145  0.89  17.31   0.98     0.95       7439.12|
|  8:  2.4820 -  2.3744  1326   148  0.89  17.37   0.99     0.94       6195.43|
|  9:  2.3744 -  2.2833  1315   149  0.89  17.74   0.99     0.96       5819.76|
| 10:  2.2833 -  2.2047  1331   148  0.89  17.22   0.99     0.95       5536.23|
| 11:  2.2047 -  2.1360  1310   138  0.88  18.25   0.98     0.94       5256.69|
| 12:  2.1360 -  2.0751  1311   147  0.89  18.03   0.99     0.98       4849.17|
| 13:  2.0751 -  2.0206  1175   141  0.88  18.08   0.98     0.96       3831.08|
| 14:  2.0206 -  1.9714   328    30  0.88  17.47   0.98     0.95       2924.09|
|alpha:            min =        0.94 max =            1.02 mean =         0.96|
|beta:             min =     2924.09 max =        12581.60 mean =      7624.10|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.84 mean =        15.87|
|phase err.(test): min =        0.00 max =           89.20 mean =        15.12|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1209   r_free= 0.1703   ksol= 0.33   Bsol= 55.11   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,0.08,0.13,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.228239                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1209   r_free= 0.1703   ksol= 0.33   Bsol= 55.11   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,0.08,0.13,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.228239                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7068 0.99   1437  162 0.0983 0.1259      5.3684      5.5272|
|  2:  4.7068 -  3.7546 0.99   1385  149 0.0885 0.1152      5.4571      5.7008|
|  3:  3.7546 -  3.2856 0.99   1362  155 0.1128 0.1782      5.5373      5.9428|
|  4:  3.2856 -  2.9877 0.99   1349  148 0.1399 0.1658      5.5487      5.6888|
|  5:  2.9877 -  2.7749 0.98   1332  148 0.1476 0.1951      5.4246      5.6221|
|  6:  2.7749 -  2.6122 0.99   1342  151 0.1390 0.2082      5.3188      5.5664|
|  7:  2.6122 -  2.4820 0.99   1327  145 0.1346 0.1783      5.2469      5.4364|
|  8:  2.4820 -  2.3744 0.99   1326  148 0.1267 0.1828      5.1302      5.3676|
|  9:  2.3744 -  2.2833 0.99   1315  149 0.1259 0.2065      5.0935      5.3845|
| 10:  2.2833 -  2.2047 0.98   1331  148 0.1237 0.1792      5.0629      5.2836|
| 11:  2.2047 -  2.1360 0.98   1310  138 0.1254 0.2031      5.0199      5.3873|
| 12:  2.1360 -  2.0751 1.00   1311  147 0.1249 0.1865        4.96      5.1644|
| 13:  2.0751 -  2.0206 0.88   1175  141 0.1247 0.1903      4.8436      5.0945|
| 14:  2.0206 -  1.9714 0.24    328   30 0.1121 0.1653      4.6925      4.9455|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7068  1437   162  0.94   9.00   0.97     0.95       7169.33|
|  2:  4.7068 -  3.7546  1385   149  0.95   8.41   1.01     0.99       9335.58|
|  3:  3.7546 -  3.2856  1362   155  0.92  12.64   1.02     1.02      12073.74|
|  4:  3.2856 -  2.9877  1349   148  0.90  16.26   1.00     0.98      12579.58|
|  5:  2.9877 -  2.7749  1332   148  0.88  18.61   0.99     0.96      10547.96|
|  6:  2.7749 -  2.6122  1342   151  0.88  18.27   0.98     0.95       8881.53|
|  7:  2.6122 -  2.4820  1327   145  0.89  17.30   0.98     0.95       7435.92|
|  8:  2.4820 -  2.3744  1326   148  0.89  17.37   0.99     0.94       6196.35|
|  9:  2.3744 -  2.2833  1315   149  0.89  17.75   1.00     0.96       5820.70|
| 10:  2.2833 -  2.2047  1331   148  0.89  17.22   0.99     0.95       5537.05|
| 11:  2.2047 -  2.1360  1310   138  0.88  18.25   0.99     0.94       5255.39|
| 12:  2.1360 -  2.0751  1311   147  0.89  18.03   0.99     0.98       4848.82|
| 13:  2.0751 -  2.0206  1175   141  0.88  18.07   0.99     0.97       3828.27|
| 14:  2.0206 -  1.9714   328    30  0.88  17.46   0.98     0.95       2920.18|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     2920.18 max =        12579.58 mean =      7624.54|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.84 mean =        15.87|
|phase err.(test): min =        0.00 max =           89.20 mean =        15.12|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.123)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.81    95.40   15.71    None  None   None       |
|    all(noH): 2823   0      1.81    95.40   15.71    None  None   None       |
|    Sol.    : 438    0      3.31    90.95   40.53    None  None   None       |
|    Mac.    : 2385   0      1.81    95.40   11.15    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:     1.815 -  11.173: 1611   |   5:    48.608 -  57.966:   90        |
|      1:    11.173 -  20.532:  651   |   6:    57.966 -  67.325:   60        |
|      2:    20.532 -  29.891:  163   |   7:    67.325 -  76.683:   15        |
|      3:    29.891 -  39.249:  123   |   8:    76.683 -  86.042:   10        |
|      4:    39.249 -  48.608:   92   |   9:    86.042 -  95.400:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 362         
Filter by distance & map next to the model:
   mapped sites are within: 0.509 - 5.939
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 357 from: 362
   mapped sites are within: 0.727 - 5.939

peak=    9.045 closest distance to " CG2 VAL A 230 " =    1.396
peak=    9.017 closest distance to " CG2 VAL A 296 " =    1.367
peak=    6.894 closest distance to " CG  ARG A 138 " =    1.151
peak=    6.433 closest distance to " O   HOH Z 120 " =    1.197
peak=    6.157 closest distance to " CG  LEU A   5 " =    1.249
peak=    6.003 closest distance to " O   HOH Z  37 " =    1.335
peak=    5.779 closest distance to " O   HOH Z 111 " =    2.108
peak=    5.334 closest distance to " O   HOH Z 247 " =    1.669
peak=    5.297 closest distance to " CD1AILE A 234 " =    1.114
peak=    5.112 closest distance to " CB  GLN A 223 " =    1.433
peak=    5.089 closest distance to " CG  PRO A  54 " =    1.240
peak=    4.961 closest distance to " CB  VAL A 230 " =    1.311
peak=    4.958 closest distance to " CB  SER A  63 " =    1.321
peak=    4.741 closest distance to " CD2 LEU A   5 " =    1.104
peak=    4.701 closest distance to " O   HOH Z 124 " =    1.366
peak=    4.680 closest distance to " CG  LEU A 228 " =    1.216
peak=    4.636 closest distance to " O   HOH Z 126 " =    1.711
peak=    4.611 closest distance to " CB  PRO A  54 " =    0.814
peak=    4.602 closest distance to " NH1 ARG A 138 " =    1.027
peak=    4.556 closest distance to " CG2 THR A 221 " =    0.999
peak=    4.511 closest distance to " O   HOH Z  11 " =    1.268
peak=    4.490 closest distance to " O   HOH Z  47 " =    1.990
peak=    4.488 closest distance to " CD2 LEU A 228 " =    1.175
peak=    4.469 closest distance to " CG  PRO A 198 " =    1.350
peak=    4.454 closest distance to " O   HOH Z 279 " =    1.267
peak=    4.415 closest distance to " O   HOH Z 163 " =    1.753
peak=    4.354 closest distance to " O   HOH Z  68 " =    1.911
peak=    4.349 closest distance to " CA  TYR A  30 " =    1.013
peak=    4.343 closest distance to " CB  GLN A 183 " =    1.260
peak=    4.336 closest distance to " O   HOH Z  80 " =    1.931
peak=    4.330 closest distance to " O   HOH Z 394 " =    1.725
peak=    4.325 closest distance to " O   HOH Z 411 " =    3.173
peak=    4.311 closest distance to " O   PRO A 198 " =    1.490
peak=    4.287 closest distance to " O   HOH Z 102 " =    1.476
peak=    4.277 closest distance to " O   HOH Z  63 " =    1.718
peak=    4.274 closest distance to " O   HOH Z 112 " =    1.459
peak=    4.250 closest distance to " CG  PRO A 213 " =    1.271
peak=    4.242 closest distance to " O   HOH Z 232 " =    2.229
peak=    4.236 closest distance to " O   HOH Z 433 " =    1.561
peak=    4.221 closest distance to " O   HOH Z  15 " =    2.072
peak=    4.212 closest distance to " CG  ARG A  66 " =    2.832
peak=    4.206 closest distance to " CG  PRO A 280 " =    0.848
peak=    4.190 closest distance to " O   HOH Z  91 " =    2.444
peak=    4.168 closest distance to " O   HOH Z 403 " =    1.827
peak=    4.165 closest distance to " CA  ALA A  21 " =    1.273
peak=    4.141 closest distance to " CB  GLU A 152 " =    1.149
peak=    4.132 closest distance to " O   HOH Z 134 " =    1.765
peak=    4.108 closest distance to " O   HOH Z 284 " =    3.027
peak=    4.102 closest distance to " O   HOH Z  40 " =    1.722
peak=    4.095 closest distance to " O   HOH Z 368 " =    2.235
peak=    4.092 closest distance to " O   HOH Z 386 " =    2.151
peak=    4.074 closest distance to " CD1 LEU A 300 " =    1.215
peak=    4.064 closest distance to " NH1 ARG A  56 " =    1.046
peak=    4.050 closest distance to " O   HOH Z 389 " =    1.976
peak=    4.043 closest distance to " NE2 GLN A  11 " =    1.137
peak=    4.034 closest distance to " NH2BARG A 102 " =    0.998
peak=    4.033 closest distance to " O   HOH Z 369 " =    2.069
peak=    4.031 closest distance to " O   HOH Z 184 " =    1.571
peak=    4.022 closest distance to " O   HOH Z 234 " =    3.793
peak=    3.996 closest distance to " OD1 ASN A  69 " =    2.533
peak=    3.993 closest distance to " CB  SER A   3 " =    1.468
peak=    3.993 closest distance to " O   HOH Z   4 " =    1.870
peak=    3.989 closest distance to " CB  TYR A 169 " =    0.846
peak=    3.987 closest distance to " O   HOH Z 236 " =    1.747
peak=    3.975 closest distance to " O   HOH Z 186 " =    1.166
peak=    3.964 closest distance to " O   HOH Z  78 " =    2.299
peak=    3.963 closest distance to " O   HOH Z 128 " =    2.067
peak=    3.952 closest distance to " O   HOH Z 272 " =    1.919
peak=    3.952 closest distance to " O   HOH Z 395 " =    1.454
peak=    3.947 closest distance to " O   HOH Z 118 " =    1.632
peak=    3.938 closest distance to " CB  GLU A 128 " =    1.217
peak=    3.934 closest distance to " CB  ASN A 148 " =    1.230
peak=    3.930 closest distance to " CB  TRP A 266 " =    0.979
peak=    3.930 closest distance to " CD  ARG A 159 " =    0.886
peak=    3.923 closest distance to " CB  ARG A 275 " =    0.845
peak=    3.901 closest distance to " O   HOH Z  97 " =    1.907
peak=    3.894 closest distance to " O   HOH Z 425 " =    1.475
peak=    3.879 closest distance to " OE1 GLN A  11 " =    1.882
peak=    3.876 closest distance to " CB  LEU A 143 " =    1.143
peak=    3.867 closest distance to " CG AARG A 275 " =    1.175
peak=    3.865 closest distance to " O   HOH Z 114 " =    1.506
peak=    3.862 closest distance to " CD1 LEU A   5 " =    1.439
peak=    3.860 closest distance to " O   HOH Z 316 " =    2.908
peak=    3.859 closest distance to " CG1 VAL A 153 " =    1.066
peak=    3.833 closest distance to " O   HOH Z 303 " =    2.237
peak=    3.829 closest distance to " O   HOH Z  61 " =    1.482
peak=    3.829 closest distance to " O   HOH Z  69 " =    1.188
peak=    3.827 closest distance to " CB  LEU A 228 " =    1.306
peak=    3.819 closest distance to " NH2BARG A 145 " =    2.093
peak=    3.819 closest distance to " O   HOH Z  54 " =    2.282
peak=    3.818 closest distance to " O   HOH Z 185 " =    1.855
peak=    3.816 closest distance to " CA  LYS A 117 " =    1.244
peak=    3.808 closest distance to " O   HOH Z 371 " =    3.248
peak=    3.805 closest distance to " O   HOH Z  88 " =    3.136
peak=    3.803 closest distance to " OD2 ASP A 286 " =    2.931
peak=    3.798 closest distance to " CB  ASP A 124 " =    0.836
peak=    3.794 closest distance to " O   HOH Z 133 " =    2.131
peak=    3.794 closest distance to " CB  TRP A 179 " =    1.366
peak=    3.789 closest distance to " O   HOH Z 183 " =    1.495
peak=    3.784 closest distance to " CD  ARG A 138 " =    1.241
peak=    3.782 closest distance to " O   HOH Z 427 " =    3.303
peak=    3.780 closest distance to " O   HOH Z 193 " =    1.778
peak=    3.778 closest distance to " CA  ASP A 191 " =    0.795
peak=    3.777 closest distance to " CG  PRO A 243 " =    1.155
peak=    3.768 closest distance to " NH2 ARG A 156 " =    1.188
peak=    3.767 closest distance to " O   HOH Z  19 " =    2.275
peak=    3.757 closest distance to " OD1 ASN A 217 " =    1.597
peak=    3.752 closest distance to " O   HOH Z 108 " =    2.427
peak=    3.743 closest distance to " CB  VAL A 265 " =    1.265
peak=    3.737 closest distance to " O   HOH Z 298 " =    1.732
peak=    3.725 closest distance to " CZ  PHE A 192 " =    1.098
peak=    3.722 closest distance to " CB  ALA A 100 " =    1.443
peak=    3.721 closest distance to " CA  ALA A 160 " =    0.932
peak=    3.688 closest distance to " NZ  LYS A 117 " =    3.344
peak=    3.688 closest distance to " CB  ASN A 187 " =    1.040
peak=    3.682 closest distance to " O   HOH Z 180 " =    2.178
peak=    3.679 closest distance to " CA  ALA A 295 " =    1.084
peak=    3.668 closest distance to " O   MET A 105 " =    1.898
peak=    3.668 closest distance to " O   HOH Z 387 " =    2.660
peak=    3.660 closest distance to " O   HOH Z 137 " =    1.969
peak=    3.654 closest distance to " O   HOH Z  47 " =    1.436
peak=    3.651 closest distance to " O   HOH Z 276 " =    1.324
peak=    3.649 closest distance to " CD2 LEU A 255 " =    1.477
peak=    3.645 closest distance to " CG1 ILE A  33 " =    1.304
peak=    3.639 closest distance to " CD ALYS A 290 " =    1.035
peak=    3.632 closest distance to " CA  GLU A 152 " =    0.867
peak=    3.622 closest distance to " CB  ALA A   9 " =    1.596
peak=    3.617 closest distance to " CG2 THR A  42 " =    0.909
peak=    3.609 closest distance to " O   HOH Z 404 " =    1.438
peak=    3.602 closest distance to " O   HOH Z 214 " =    2.172
peak=    3.593 closest distance to " CG1 ILE A  49 " =    1.703
peak=    3.591 closest distance to " O   HOH Z 244 " =    1.656
peak=    3.591 closest distance to " O   HOH Z  54 " =    1.474
peak=    3.588 closest distance to " CA  ASP A 140 " =    1.351
peak=    3.580 closest distance to " O   HOH Z 437 " =    2.381
peak=    3.577 closest distance to " CB  GLU A 277 " =    3.755
peak=    3.572 closest distance to " CA  MET A  40 " =    1.132
peak=    3.571 closest distance to " O   HOH Z 155 " =    1.586
peak=    3.571 closest distance to " O   GLN A 278 " =    1.233
peak=    3.567 closest distance to " O   HOH Z 263 " =    1.523
peak=    3.557 closest distance to " O   HOH Z 108 " =    1.291
peak=    3.546 closest distance to " CG1BVAL A  72 " =    1.766
peak=    3.543 closest distance to " CB  SER A 141 " =    1.026
peak=    3.541 closest distance to " OE1 GLN A  58 " =    5.939
peak=    3.538 closest distance to " O   HOH Z 245 " =    1.318
peak=    3.535 closest distance to " CE  LYS A 119 " =    1.130
peak=    3.532 closest distance to " CB  VAL A 202 " =    1.529
peak=    3.515 closest distance to " O   HOH Z  99 " =    2.729
peak=    3.506 closest distance to " OG BSER A 164 " =    2.034
peak=    3.505 closest distance to " N   ASN A  39 " =    1.312
peak=    3.503 closest distance to " O   HOH Z 104 " =    3.170
peak=    3.503 closest distance to " CD1 TRP A 266 " =    1.144
peak=    3.501 closest distance to " C   SER A  32 " =    1.037
peak=    3.499 closest distance to " CD  LYS A 119 " =    1.546
peak=    3.494 closest distance to " O   HOH Z  78 " =    1.917
peak=    3.491 closest distance to " CD  ARG A 269 " =    0.877
peak=    3.491 closest distance to " O   HOH Z 227 " =    1.958
peak=    3.490 closest distance to " O   HOH Z  20 " =    2.119
peak=    3.489 closest distance to " O   HOH Z 373 " =    1.594
peak=    3.489 closest distance to " CD  ARG A 195 " =    0.995
peak=    3.488 closest distance to " ND1 HIS A  81 " =    1.639
peak=    3.485 closest distance to " OE1 GLN A  58 " =    1.299
peak=    3.484 closest distance to " O   HOH Z 355 " =    1.902
peak=    3.483 closest distance to " O   HOH Z  93 " =    2.733
peak=    3.482 closest distance to " O   HOH Z  21 " =    1.765
peak=    3.482 closest distance to " O   HOH Z 116 " =    1.761
peak=    3.481 closest distance to " O   HOH Z 136 " =    1.329
peak=    3.480 closest distance to " O   HOH Z 344 " =    3.043
peak=    3.474 closest distance to " CB  ALA A 256 " =    1.259
peak=    3.469 closest distance to " CG2 THR A 220 " =    0.927
peak=    3.467 closest distance to " O   HOH Z 260 " =    1.180
peak=    3.463 closest distance to " O   HOH Z 271 " =    1.928
peak=    3.462 closest distance to " O   HOH Z 279 " =    2.259
peak=    3.459 closest distance to " O   HOH Z 423 " =    1.782
peak=    3.449 closest distance to " O   HOH Z 295 " =    1.537
peak=    3.448 closest distance to " O   ASP A 124 " =    1.258
peak=    3.444 closest distance to " CA  GLY A 196 " =    0.886
peak=    3.443 closest distance to " O   HOH Z 130 " =    1.204
peak=    3.443 closest distance to " O   HOH Z 197 " =    2.053
peak=    3.441 closest distance to " CD1 LEU A 101 " =    1.173
peak=    3.439 closest distance to " OG  SER A 206 " =    1.138
peak=    3.436 closest distance to " NH1 ARG A  14 " =    1.118
peak=    3.432 closest distance to " CA  LEU A 282 " =    1.073
peak=    3.431 closest distance to " CZ  PHE A 218 " =    1.049
peak=    3.431 closest distance to " OD1 ASP A 231 " =    1.901
peak=    3.429 closest distance to " CB  ASP A 140 " =    0.807
peak=    3.418 closest distance to " O   HOH Z 313 " =    1.903
peak=    3.412 closest distance to " CB  SER A 216 " =    0.791
peak=    3.411 closest distance to " O   HOH Z 426 " =    1.456
peak=    3.407 closest distance to " O   HOH Z 281 " =    4.071
peak=    3.404 closest distance to " O   HOH Z 109 " =    2.434
peak=    3.398 closest distance to " O   HOH Z 128 " =    2.170
peak=    3.398 closest distance to " CG1BVAL A 121 " =    1.197
peak=    3.397 closest distance to " CA  ALA A  51 " =    1.088
peak=    3.396 closest distance to " O   HOH Z  30 " =    1.349
peak=    3.394 closest distance to " NH1AARG A 145 " =    1.016
peak=    3.387 closest distance to " O   HOH Z 215 " =    1.500
peak=    3.385 closest distance to " CG BARG A 102 " =    1.863
peak=    3.382 closest distance to " CG  GLN A  58 " =    2.539
peak=    3.382 closest distance to " CB  ALA A  71 " =    1.288
peak=    3.378 closest distance to " O   HOH Z 345 " =    3.551
peak=    3.376 closest distance to " O   HOH Z 374 " =    2.615
peak=    3.374 closest distance to " O   HOH Z 132 " =    2.604
peak=    3.371 closest distance to " CZ3 TRP A  92 " =    1.304
peak=    3.368 closest distance to " O  BHOH Z 338 " =    1.066
peak=    3.368 closest distance to " O   HOH Z 243 " =    1.223
peak=    3.367 closest distance to " O   HOH Z 131 " =    2.397
peak=    3.367 closest distance to " CA  ARG A  36 " =    1.139
peak=    3.363 closest distance to " CB  ALA A 291 " =    1.355
peak=    3.359 closest distance to " CG  MET A 185 " =    1.269
peak=    3.359 closest distance to " O   HOH Z  44 " =    2.348
peak=    3.358 closest distance to " O   HOH Z 132 " =    2.535
peak=    3.356 closest distance to " O   HOH Z 207 " =    2.487
peak=    3.352 closest distance to " O   HOH Z 368 " =    3.189
peak=    3.352 closest distance to " O   HOH Z 189 " =    2.785
peak=    3.351 closest distance to " CE1 TYR A 186 " =    1.281
peak=    3.350 closest distance to " O   HOH Z 377 " =    1.386
peak=    3.349 closest distance to " CB  SER A  28 " =    0.957
peak=    3.348 closest distance to " CB  MET A  40 " =    0.761
peak=    3.347 closest distance to " O   HOH Z 374 " =    3.090
peak=    3.345 closest distance to " CB  ILE A 199 " =    0.956
peak=    3.345 closest distance to " CA  ARG A 195 " =    1.239
peak=    3.343 closest distance to " O   HOH Z 126 " =    1.761
peak=    3.342 closest distance to " CB AVAL A  41 " =    1.280
peak=    3.340 closest distance to " CA  ILE A  33 " =    1.586
peak=    3.339 closest distance to " O   HOH Z 383 " =    2.064
peak=    3.336 closest distance to " O   HOH Z 422 " =    2.675
peak=    3.336 closest distance to " CA  VAL A 126 " =    1.082
peak=    3.335 closest distance to " O   HOH Z 174 " =    2.174
peak=    3.333 closest distance to " O   HOH Z 155 " =    2.849
peak=    3.328 closest distance to " O   HOH Z  43 " =    1.296
peak=    3.328 closest distance to " O   HOH Z 192 " =    1.462
peak=    3.327 closest distance to " O   HOH Z  58 " =    1.613
peak=    3.326 closest distance to " CB  ARG A 190 " =    1.727
peak=    3.326 closest distance to " CB  MET A  47 " =    1.081
peak=    3.323 closest distance to " O   HOH Z  57 " =    1.452
peak=    3.318 closest distance to " O   HOH Z 346 " =    1.426
peak=    3.318 closest distance to " O   GLY A  91 " =    1.257
peak=    3.317 closest distance to " CA  SER A  87 " =    0.858
peak=    3.316 closest distance to " CA  THR A 221 " =    0.855
peak=    3.316 closest distance to " O   HOH Z 434 " =    2.838
peak=    3.313 closest distance to " CB  ASN A 142 " =    0.983
peak=    3.312 closest distance to " O   ALA A 158 " =    1.299
peak=    3.306 closest distance to " OE1 GLU A   2 " =    2.156
peak=    3.305 closest distance to " O   HOH Z 423 " =    3.181
peak=    3.301 closest distance to " NH1BARG A 145 " =    1.327
peak=    3.300 closest distance to " O   HOH Z 144 " =    1.518
peak=    3.297 closest distance to " O   HOH Z 255 " =    1.745
peak=    3.292 closest distance to " O   HOH Z 196 " =    1.124
peak=    3.291 closest distance to " N   SER A 164 " =    1.028
peak=    3.289 closest distance to " CB  LYS A 193 " =    1.148
peak=    3.288 closest distance to " O   HOH Z 261 " =    1.910
peak=    3.283 closest distance to " CB  ARG A  79 " =    1.459
peak=    3.283 closest distance to " C   GLY A  80 " =    1.192
peak=    3.283 closest distance to " O   HOH Z 420 " =    5.727
peak=    3.282 closest distance to " CA  LEU A 101 " =    1.614
peak=    3.281 closest distance to " CE1 PHE A 208 " =    1.103
peak=    3.277 closest distance to " CB  GLU A 236 " =    1.290
peak=    3.271 closest distance to " CB  ARG A 139 " =    0.840
peak=    3.269 closest distance to " CB  GLN A  88 " =    1.229
peak=    3.266 closest distance to " CG  GLN A  88 " =    1.064
peak=    3.261 closest distance to " O   HOH Z 234 " =    1.870
peak=    3.261 closest distance to " CB  THR A 235 " =    0.965
peak=    3.260 closest distance to " CA  TYR A 116 " =    1.588
peak=    3.258 closest distance to " O   HOH Z 419 " =    1.705
peak=    3.258 closest distance to " CB  ASN A  39 " =    0.825
peak=    3.256 closest distance to " CB  ALA A  84 " =    0.971
peak=    3.253 closest distance to " CB  ALA A 295 " =    1.355
peak=    3.252 closest distance to " CG ALYS A 290 " =    1.047
peak=    3.250 closest distance to " O   HOH Z 329 " =    3.759
peak=    3.246 closest distance to " O   HOH Z 145 " =    2.362
peak=    3.243 closest distance to " O   HOH Z 145 " =    1.945
peak=    3.240 closest distance to " O   HOH Z 336 " =    1.743
peak=    3.240 closest distance to " CD1 LEU A 222 " =    0.811
peak=    3.239 closest distance to " O   HOH Z 211 " =    2.609
peak=    3.237 closest distance to " O   HOH Z 203 " =    1.757
peak=    3.236 closest distance to " CA  ASN A  74 " =    1.257
peak=    3.234 closest distance to " CG2AVAL A 121 " =    2.201
peak=    3.231 closest distance to " O   HOH Z 193 " =    1.573
peak=    3.231 closest distance to " CG2 VAL A 197 " =    1.221
peak=    3.230 closest distance to " CA  ALA A 100 " =    1.174
peak=    3.230 closest distance to " O   HOH Z 392 " =    1.397
peak=    3.224 closest distance to " OD2 ASP A 286 " =    2.431
peak=    3.224 closest distance to " CE  LYS A  76 " =    0.870
peak=    3.223 closest distance to " O   HOH Z  50 " =    2.057
peak=    3.223 closest distance to " O   HOH Z 149 " =    2.191
peak=    3.222 closest distance to " O   HOH Z 277 " =    2.317
peak=    3.221 closest distance to " O   HOH Z 236 " =    1.731
peak=    3.220 closest distance to " O   HOH Z 365 " =    2.869
peak=    3.220 closest distance to " CB  LEU A 261 " =    1.081
peak=    3.217 closest distance to " CA  GLY A  75 " =    1.276
peak=    3.216 closest distance to " O   HOH Z 174 " =    1.303
peak=    3.216 closest distance to " CB  TYR A  30 " =    1.078
peak=    3.214 closest distance to " CA  ALA A 158 " =    1.138
peak=    3.214 closest distance to " CE2 PHE A 204 " =    0.799
peak=    3.211 closest distance to " O   ASN A 217 " =    1.310
peak=    3.210 closest distance to " NH2 ARG A  79 " =    1.542
peak=    3.210 closest distance to " CZ3 TRP A  85 " =    0.975
peak=    3.210 closest distance to " O   HOH Z 327 " =    2.424
peak=    3.207 closest distance to " OG  SER A  22 " =    2.960
peak=    3.205 closest distance to " O   HOH Z  13 " =    1.484
peak=    3.199 closest distance to " CG2 ILE A 234 " =    0.911
peak=    3.198 closest distance to " CA  GLY A 211 " =    1.177
peak=    3.196 closest distance to " CB  ALA A 248 " =    1.056
peak=    3.196 closest distance to " O   HOH Z 368 " =    4.189
peak=    3.196 closest distance to " CB  ALA A 137 " =    1.156
peak=    3.194 closest distance to " CG2 ILE A 106 " =    0.859
peak=    3.193 closest distance to " O   HOH Z  49 " =    1.997
peak=    3.191 closest distance to " O   HOH Z 406 " =    1.705
peak=    3.190 closest distance to " CB  PRO A 198 " =    1.002
peak=    3.189 closest distance to " CA  VAL A  41 " =    0.894
peak=    3.188 closest distance to " CG  MET A 188 " =    1.066
peak=    3.188 closest distance to " CA  GLY A 267 " =    1.069
peak=    3.183 closest distance to " O   ALA A 165 " =    1.314
peak=    3.172 closest distance to " O   HOH Z   1 " =    2.696
peak=    3.171 closest distance to " O   HOH Z 240 " =    1.907
peak=    3.170 closest distance to " O   HOH Z 298 " =    5.033
peak=    3.170 closest distance to " CG2 VAL A 174 " =    1.271
peak=    3.168 closest distance to " O   THR A  31 " =    1.489
peak=    3.164 closest distance to " O   HOH Z  87 " =    2.572
peak=    3.158 closest distance to " CD  ARG A  14 " =    1.235
peak=    3.158 closest distance to " O   HOH Z 407 " =    3.502
peak=    3.157 closest distance to " N   VAL A 126 " =    1.500
peak=    3.153 closest distance to " CG  ARG A 269 " =    0.917
peak=    3.148 closest distance to " CD1 ILE A  33 " =    1.630
peak=    3.145 closest distance to " CB  SER A 273 " =    0.833
peak=    3.143 closest distance to " CB  LEU A 237 " =    0.908
peak=    3.143 closest distance to " CA  GLU A 152 " =    1.536
peak=    3.141 closest distance to " CA  THR A 246 " =    1.129
peak=    3.141 closest distance to " CD1 LEU A  96 " =    0.727
peak=    3.132 closest distance to " N   LYS A 166 " =    0.933
peak=    3.129 closest distance to " NH2BARG A 190 " =    1.762
peak=    3.121 closest distance to " CD  LYS A 166 " =    1.426
peak=    3.119 closest distance to " N   TYR A 247 " =    1.274
peak=    3.119 closest distance to " CB  ALA A  43 " =    0.903
peak=    3.118 closest distance to " O   HOH Z 133 " =    1.710
peak=    3.116 closest distance to " O   HOH Z 407 " =    2.830
peak=    3.116 closest distance to " O   HOH Z 126 " =    1.933
peak=    3.114 closest distance to " CB  ILE A 120 " =    1.493
peak=    3.114 closest distance to " CD2 TRP A 179 " =    1.374
peak=    3.109 closest distance to " CB  GLN A  58 " =    0.808
peak=    3.109 closest distance to " O   GLY A  23 " =    2.456
peak=    3.105 closest distance to " NH1 ARG A 269 " =    0.830
peak=    3.104 closest distance to " O   HOH Z 175 " =    3.729
peak=    3.100 closest distance to " CB  ALA A 154 " =    1.408
peak=    3.097 closest distance to " CB  ASN A 187 " =    1.509
peak=    3.096 closest distance to " O   HOH Z 409 " =    3.185
peak=    3.087 closest distance to " CB  TRP A 150 " =    1.033
peak=    3.087 closest distance to " O   HOH Z 214 " =    2.389
peak=    3.082 closest distance to " CB  GLN A  89 " =    1.097
peak=    3.079 closest distance to " O   HOH Z 410 " =    1.404
peak=    3.078 closest distance to " O   HOH Z 147 " =    1.725
peak=    3.074 closest distance to " O   HOH Z 327 " =    1.672
peak=    3.062 closest distance to " O   HOH Z 128 " =    1.720
peak=    3.055 closest distance to " O   HOH Z 189 " =    1.344
peak=    3.054 closest distance to " CG1 ILE A 151 " =    1.244
peak=    3.031 closest distance to " O   HOH Z 353 " =    2.787

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 212         
Filter by distance & map next to the model:
   mapped sites are within: 0.717 - 5.279
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 210 from: 212
   mapped sites are within: 0.717 - 5.279

peak=   -5.003 closest distance to " CG2 VAL A 230 " =    0.943
peak=   -4.634 closest distance to " OG ASER A 134 " =    1.188
peak=   -4.384 closest distance to " CD  ARG A 138 " =    1.361
peak=   -4.287 closest distance to " NH2 ARG A  66 " =    1.410
peak=   -4.267 closest distance to " O   HOH Z 184 " =    0.970
peak=   -4.266 closest distance to " O   HOH Z  19 " =    2.047
peak=   -4.264 closest distance to " O   HOH Z  13 " =    1.374
peak=   -4.219 closest distance to " CD1 PHE A  59 " =    1.875
peak=   -4.211 closest distance to " O   HOH Z 407 " =    3.448
peak=   -4.197 closest distance to " O   HOH Z 103 " =    1.945
peak=   -4.190 closest distance to " O   ILE A 109 " =    2.683
peak=   -4.182 closest distance to " O   HOH Z 231 " =    1.752
peak=   -4.129 closest distance to " O   HOH Z  52 " =    2.006
peak=   -4.103 closest distance to " O   HOH Z 166 " =    1.723
peak=   -4.073 closest distance to " O   HOH Z 210 " =    0.717
peak=   -4.072 closest distance to " CD  ARG A 156 " =    1.953
peak=   -4.051 closest distance to " CG  ASP A 231 " =    0.856
peak=   -4.019 closest distance to " O   HOH Z 266 " =    4.451
peak=   -4.000 closest distance to " O   HOH Z 151 " =    1.309
peak=   -3.997 closest distance to " CD2 LEU A 237 " =    2.632
peak=   -3.985 closest distance to " CE2 TYR A  30 " =    2.781
peak=   -3.955 closest distance to " CG  ARG A 138 " =    0.924
peak=   -3.949 closest distance to " N   ALA A 226 " =    2.073
peak=   -3.908 closest distance to " CG  GLU A   2 " =    1.761
peak=   -3.899 closest distance to " CD2 LEU A 167 " =    1.782
peak=   -3.892 closest distance to " O   HOH Z 290 " =    1.164
peak=   -3.833 closest distance to " C   ASN A 187 " =    1.860
peak=   -3.827 closest distance to " O   HOH Z  43 " =    1.494
peak=   -3.821 closest distance to " O   HOH Z  17 " =    1.362
peak=   -3.808 closest distance to " CD2 LEU A 143 " =    2.573
peak=   -3.782 closest distance to " C   ALA A 158 " =    1.155
peak=   -3.761 closest distance to " CG2 VAL A 112 " =    2.522
peak=   -3.734 closest distance to " O   HOH Z 177 " =    1.369
peak=   -3.720 closest distance to " O   HOH Z 221 " =    1.232
peak=   -3.715 closest distance to " O   HOH Z  11 " =    1.524
peak=   -3.714 closest distance to " CD  GLN A  88 " =    0.847
peak=   -3.696 closest distance to " O   HOH Z  94 " =    2.172
peak=   -3.688 closest distance to " O   HOH Z 234 " =    4.389
peak=   -3.684 closest distance to " O   VAL A  67 " =    2.838
peak=   -3.680 closest distance to " O   HOH Z 275 " =    1.504
peak=   -3.678 closest distance to " OG  SER A  26 " =    1.282
peak=   -3.677 closest distance to " O   HOH Z 385 " =    3.929
peak=   -3.670 closest distance to " CD  LYS A 289 " =    2.487
peak=   -3.646 closest distance to " O   HOH Z  38 " =    1.206
peak=   -3.640 closest distance to " O   HOH Z  10 " =    1.593
peak=   -3.630 closest distance to " OG1 THR A  82 " =    1.906
peak=   -3.628 closest distance to " NH2AARG A 275 " =    5.279
peak=   -3.616 closest distance to " OG1 THR A   4 " =    1.942
peak=   -3.613 closest distance to " CG  MET A 105 " =    0.934
peak=   -3.612 closest distance to " C   HIS A 108 " =    1.165
peak=   -3.611 closest distance to " O   HOH Z 380 " =    4.713
peak=   -3.606 closest distance to " O   HOH Z  71 " =    1.076
peak=   -3.599 closest distance to " O   HOH Z 274 " =    2.745
peak=   -3.585 closest distance to " O   HOH Z 156 " =    1.542
peak=   -3.578 closest distance to " SG ACYS A 201 " =    1.102
peak=   -3.575 closest distance to " OE1 GLN A 223 " =    2.457
peak=   -3.566 closest distance to " O   HOH Z 241 " =    1.082
peak=   -3.565 closest distance to " O   HOH Z 292 " =    4.491
peak=   -3.562 closest distance to " CA  SER A 271 " =    2.330
peak=   -3.554 closest distance to " O   HOH Z 189 " =    2.252
peak=   -3.554 closest distance to " CD2 LEU A 300 " =    2.899
peak=   -3.553 closest distance to " O   HOH Z 351 " =    1.456
peak=   -3.552 closest distance to " OG  SER A  97 " =    2.268
peak=   -3.551 closest distance to " O   HOH Z 377 " =    1.948
peak=   -3.546 closest distance to " CD  GLN A  88 " =    1.038
peak=   -3.540 closest distance to " OE1 GLN A  88 " =    0.962
peak=   -3.539 closest distance to " CB  CYS A 254 " =    2.259
peak=   -3.528 closest distance to " N   GLN A  58 " =    1.586
peak=   -3.522 closest distance to " CD  ARG A 139 " =    1.650
peak=   -3.503 closest distance to " CH2 TRP A 179 " =    1.165
peak=   -3.502 closest distance to " NH1 ARG A 195 " =    2.330
peak=   -3.496 closest distance to " CB  GLN A  55 " =    1.399
peak=   -3.494 closest distance to " O   HOH Z  15 " =    1.597
peak=   -3.489 closest distance to " N   THR A 235 " =    1.285
peak=   -3.472 closest distance to " CD1 LEU A 228 " =    2.545
peak=   -3.472 closest distance to " O   HOH Z 231 " =    1.329
peak=   -3.471 closest distance to " O   HOH Z 165 " =    2.060
peak=   -3.469 closest distance to " O   GLY A 118 " =    2.217
peak=   -3.463 closest distance to " OG  SER A  87 " =    1.677
peak=   -3.459 closest distance to " O   HOH Z 252 " =    4.119
peak=   -3.457 closest distance to " CA  ASN A 127 " =    0.999
peak=   -3.452 closest distance to " CE  MET A  93 " =    1.234
peak=   -3.446 closest distance to " O   PRO A 198 " =    1.288
peak=   -3.442 closest distance to " CB  ALA A 248 " =    1.952
peak=   -3.437 closest distance to " O   HOH Z 396 " =    1.573
peak=   -3.433 closest distance to " ND2BASN A 224 " =    1.783
peak=   -3.430 closest distance to " CE3 TRP A 150 " =    2.373
peak=   -3.427 closest distance to " O   HOH Z 246 " =    1.310
peak=   -3.426 closest distance to " CD2 TYR A 293 " =    2.148
peak=   -3.424 closest distance to " CG1 VAL A 296 " =    1.375
peak=   -3.424 closest distance to " C   ASN A 285 " =    2.536
peak=   -3.423 closest distance to " O   HOH Z 388 " =    1.830
peak=   -3.422 closest distance to " CZ  ARG A  66 " =    1.031
peak=   -3.422 closest distance to " CD1 TRP A 179 " =    1.113
peak=   -3.417 closest distance to " O   HOH Z 252 " =    1.158
peak=   -3.416 closest distance to " ND2 ASN A  60 " =    1.462
peak=   -3.414 closest distance to " O   HOH Z 283 " =    1.994
peak=   -3.414 closest distance to " CG  GLU A  53 " =    1.532
peak=   -3.413 closest distance to " O   HOH Z 120 " =    1.046
peak=   -3.407 closest distance to " OE2 GLU A  53 " =    1.244
peak=   -3.405 closest distance to " ND2 ASN A  60 " =    1.666
peak=   -3.404 closest distance to " CA  SER A 164 " =    2.067
peak=   -3.403 closest distance to " CG  ARG A 269 " =    2.312
peak=   -3.402 closest distance to " CG1 VAL A 112 " =    2.577
peak=   -3.400 closest distance to " CG  GLU A 277 " =    1.210
peak=   -3.398 closest distance to " O   HOH Z  92 " =    1.306
peak=   -3.396 closest distance to " CG  TRP A 266 " =    1.757
peak=   -3.394 closest distance to " C   THR A 279 " =    1.230
peak=   -3.394 closest distance to " O   HOH Z 222 " =    1.398
peak=   -3.391 closest distance to " O   HOH Z  37 " =    1.457
peak=   -3.390 closest distance to " CA  GLY A 241 " =    3.166
peak=   -3.374 closest distance to " O   HOH Z  60 " =    2.033
peak=   -3.373 closest distance to " NH1 ARG A 195 " =    2.687
peak=   -3.369 closest distance to " O   HOH Z 185 " =    2.407
peak=   -3.369 closest distance to " O   HOH Z 423 " =    2.177
peak=   -3.359 closest distance to " CG  ASP A  50 " =    2.241
peak=   -3.356 closest distance to " CE3 TRP A  70 " =    1.729
peak=   -3.349 closest distance to " O   HOH Z 124 " =    1.301
peak=   -3.346 closest distance to " CA  GLY A 203 " =    2.243
peak=   -3.341 closest distance to " CB  PRO A 163 " =    2.739
peak=   -3.338 closest distance to " CD1 LEU A 101 " =    2.910
peak=   -3.337 closest distance to " O   HOH Z 353 " =    2.345
peak=   -3.333 closest distance to " OD1 ASN A  39 " =    2.310
peak=   -3.323 closest distance to " CE  MET A 105 " =    2.238
peak=   -3.322 closest distance to " C   GLN A 240 " =    2.333
peak=   -3.321 closest distance to " OD2 ASP A 171 " =    1.981
peak=   -3.314 closest distance to " O   HOH Z 221 " =    1.534
peak=   -3.310 closest distance to " O   HOH Z 132 " =    1.185
peak=   -3.309 closest distance to " O   HOH Z 243 " =    1.794
peak=   -3.308 closest distance to " CG  ASN A  45 " =    1.772
peak=   -3.308 closest distance to " CG  ARG A  66 " =    2.491
peak=   -3.308 closest distance to " O   HOH Z 308 " =    1.661
peak=   -3.305 closest distance to " NE2 HIS A  86 " =    1.126
peak=   -3.296 closest distance to " C   LEU A 255 " =    1.816
peak=   -3.291 closest distance to " CD  ARG A 195 " =    5.032
peak=   -3.291 closest distance to " O   HOH Z  69 " =    0.933
peak=   -3.290 closest distance to " O   HOH Z 377 " =    1.025
peak=   -3.288 closest distance to " OD1 ASN A 148 " =    1.542
peak=   -3.287 closest distance to " O   HOH Z 389 " =    1.779
peak=   -3.285 closest distance to " OG  SER A  62 " =    4.527
peak=   -3.283 closest distance to " O   HOH Z 166 " =    1.836
peak=   -3.280 closest distance to " CA  GLY A 133 " =    2.307
peak=   -3.276 closest distance to " CD1 LEU A   5 " =    2.565
peak=   -3.259 closest distance to " C   GLY A  91 " =    1.579
peak=   -3.255 closest distance to " CB  ALA A 227 " =    2.360
peak=   -3.254 closest distance to " CA  ASP A 298 " =    1.073
peak=   -3.252 closest distance to " C   LEU A 143 " =    1.243
peak=   -3.251 closest distance to " N   THR A 157 " =    1.671
peak=   -3.251 closest distance to " C   SER A 206 " =    1.419
peak=   -3.250 closest distance to " CZ  TYR A 172 " =    1.690
peak=   -3.249 closest distance to " O   HOH Z 111 " =    2.485
peak=   -3.248 closest distance to " O   GLY A 211 " =    1.626
peak=   -3.248 closest distance to " C   LEU A 101 " =    0.994
peak=   -3.246 closest distance to " SG ACYS A 201 " =    2.212
peak=   -3.243 closest distance to " CZ3 TRP A  92 " =    1.189
peak=   -3.238 closest distance to " O   HOH Z  97 " =    1.366
peak=   -3.233 closest distance to " SG  CYS A 254 " =    2.931
peak=   -3.233 closest distance to " N   SER A 271 " =    1.392
peak=   -3.232 closest distance to " CG  LYS A 166 " =    2.150
peak=   -3.219 closest distance to " OG BSER A 134 " =    1.341
peak=   -3.208 closest distance to " CE2 TRP A  85 " =    0.988
peak=   -3.207 closest distance to " O   VAL A  67 " =    2.509
peak=   -3.207 closest distance to " O   GLY A  80 " =    2.493
peak=   -3.199 closest distance to " OG BSER A 134 " =    1.857
peak=   -3.196 closest distance to " C   ALA A   8 " =    1.480
peak=   -3.192 closest distance to " O   HOH Z 186 " =    1.052
peak=   -3.186 closest distance to " O   ASN A 301 " =    1.432
peak=   -3.186 closest distance to " O   HOH Z 108 " =    2.037
peak=   -3.181 closest distance to " CB  SER A  63 " =    3.310
peak=   -3.180 closest distance to " O   HOH Z 311 " =    3.866
peak=   -3.180 closest distance to " O   HOH Z 236 " =    1.338
peak=   -3.179 closest distance to " CH2 TRP A 177 " =    2.184
peak=   -3.179 closest distance to " O   ALA A 100 " =    2.503
peak=   -3.175 closest distance to " O   HOH Z 317 " =    2.382
peak=   -3.171 closest distance to " O   HOH Z 402 " =    1.474
peak=   -3.171 closest distance to " N   ALA A  43 " =    2.498
peak=   -3.169 closest distance to " O   HOH Z   6 " =    1.983
peak=   -3.168 closest distance to " O   SER A 276 " =    1.640
peak=   -3.166 closest distance to " CD1 TYR A 247 " =    2.275
peak=   -3.163 closest distance to " CE2 PHE A 283 " =    2.630
peak=   -3.161 closest distance to " O   HOH Z 265 " =    1.805
peak=   -3.157 closest distance to " CG  GLN A  58 " =    1.120
peak=   -3.156 closest distance to " O   HOH Z 423 " =    1.051
peak=   -3.153 closest distance to " O   SER A 210 " =    1.872
peak=   -3.152 closest distance to " CG1 VAL A 112 " =    2.606
peak=   -3.147 closest distance to " CD  ARG A  14 " =    3.203
peak=   -3.147 closest distance to " OD1 ASP A 191 " =    1.634
peak=   -3.145 closest distance to " N   GLY A  23 " =    2.110
peak=   -3.141 closest distance to " O   HOH Z 262 " =    2.252
peak=   -3.139 closest distance to " O   HOH Z  48 " =    1.066
peak=   -3.131 closest distance to " ND2 ASN A  45 " =    1.024
peak=   -3.122 closest distance to " CB  PHE A 208 " =    2.302
peak=   -3.114 closest distance to " OD2 ASP A 171 " =    2.350
peak=   -3.113 closest distance to " O   HOH Z 399 " =    2.303
peak=   -3.110 closest distance to " CG1 VAL A  78 " =    2.328
peak=   -3.105 closest distance to " CG2 VAL A 296 " =    1.714
peak=   -3.105 closest distance to " O   HOH Z 171 " =    2.347
peak=   -3.096 closest distance to " O   HOH Z 295 " =    1.375
peak=   -3.096 closest distance to " CG1 VAL A 197 " =    2.421
peak=   -3.095 closest distance to " O   HOH Z 350 " =    1.707
peak=   -3.093 closest distance to " O   SER A 135 " =    1.458
peak=   -3.088 closest distance to " O   HOH Z 292 " =    3.093
peak=   -3.082 closest distance to " NE  ARG A 259 " =    1.115
peak=   -3.079 closest distance to " CB  ALA A 114 " =    2.251
peak=   -3.079 closest distance to " CE2 PHE A  38 " =    2.085
peak=   -3.076 closest distance to " OH  TYR A 169 " =    1.070
peak=   -3.065 closest distance to " CB  ASP A 286 " =    2.381
peak=   -3.064 closest distance to " CD  PRO A 213 " =    2.246
peak=   -3.047 closest distance to " O   HOH Z 198 " =    1.670
peak=   -3.041 closest distance to " CB  ALA A 100 " =    2.042

================= 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    :  0.4887 0.4806   6.290345e+00   6.280309e+00
   1_bss:  0.4810 0.4683   6.289082e+00   6.275692e+00
   1_xyz:  0.4094 0.4348   6.190702e+00   6.233199e+00
   1_adp:  0.3691 0.4211   6.131476e+00   6.213185e+00
   1_occ:  0.3686 0.4214   6.130928e+00   6.213761e+00
   2_bss:  0.3678 0.4170   6.132256e+00   6.212855e+00
   2_xyz:  0.2891 0.3588   5.959567e+00   6.108925e+00
   2_adp:  0.2712 0.3399   5.909946e+00   6.067203e+00
   2_occ:  0.2711 0.3396   5.908987e+00   6.066533e+00
   3_bss:  0.2695 0.3370   5.909298e+00   6.065831e+00
   3_xyz:  0.1991 0.2522   5.633158e+00   5.823348e+00
   3_adp:  0.1800 0.2333   5.548639e+00   5.748324e+00
   3_occ:  0.1798 0.2331   5.548033e+00   5.747926e+00
   4_bss:  0.1788 0.2325   5.548605e+00   5.747278e+00
   4_xyz:  0.1467 0.1942   5.371275e+00   5.585949e+00
   4_adp:  0.1399 0.1879   5.338903e+00   5.558605e+00
   4_occ:  0.1398 0.1878   5.338538e+00   5.558569e+00
   5_bss:  0.1399 0.1882   5.340713e+00   5.560837e+00
   5_xyz:  0.1238 0.1720   5.240037e+00   5.474568e+00
   5_adp:  0.1209 0.1705   5.228521e+00   5.470731e+00
   5_occ:  0.1209 0.1703   5.228236e+00   5.470517e+00
   5_bss:  0.1209 0.1703   5.228239e+00   5.470515e+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   8.156   9.496   7.164   0.000   0.000   0.000
   1_xyz:  0.300  20.000   8.156   9.496   7.164   0.000   0.000   0.000
   1_adp:  0.300  20.000   8.156   9.496   7.164   0.000   0.000   0.000
   1_occ:  0.300  20.000   8.156   9.496   7.164   0.000   0.000   0.000
   2_bss:  0.329  50.000   5.296   6.477   5.210   0.000   0.000   0.000
   2_xyz:  0.329  50.000   5.296   6.477   5.210   0.000   0.000   0.000
   2_adp:  0.329  50.000   5.296   6.477   5.210   0.000   0.000   0.000
   2_occ:  0.329  50.000   5.296   6.477   5.210   0.000   0.000   0.000
   3_bss:  0.320  50.000   3.272   4.056   3.141   0.000   0.000   0.000
   3_xyz:  0.320  50.000   3.272   4.056   3.141   0.000   0.000   0.000
   3_adp:  0.320  50.000   3.272   4.056   3.141   0.000   0.000   0.000
   3_occ:  0.320  50.000   3.272   4.056   3.141   0.000   0.000   0.000
   4_bss:  0.319  50.000   1.916   2.525   2.066   0.000   0.000   0.000
   4_xyz:  0.319  50.000   1.916   2.525   2.066   0.000   0.000   0.000
   4_adp:  0.319  50.000   1.916   2.525   2.066   0.000   0.000   0.000
   4_occ:  0.319  50.000   1.916   2.525   2.066   0.000   0.000   0.000
   5_bss:  0.325  53.298   1.504   1.927   1.881   0.000   0.000   0.000
   5_xyz:  0.325  53.298   1.504   1.927   1.881   0.000   0.000   0.000
   5_adp:  0.325  53.298   1.504   1.927   1.881   0.000   0.000   0.000
   5_occ:  0.325  53.298   1.504   1.927   1.881   0.000   0.000   0.000
   5_bss:  0.325  55.112  -0.209   0.080   0.129   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.413 0.3877  0.4529    73806.621
   1_bss:  61.241 0.3744  0.5434    71684.424
   1_xyz:  53.434 0.4742  0.6833    58014.049
   1_adp:  50.070 0.5169  0.7849    52817.762
   1_occ:  50.175 0.5155  0.7823    52993.148
   2_bss:  49.912 0.5187  0.7234    52576.053
   2_xyz:  39.782 0.6437  0.8940    36762.970
   2_adp:  36.459 0.6837  0.9452    32291.993
   2_occ:  36.402 0.6843  0.9459    32189.283
   3_bss:  36.277 0.6858  0.8783    32085.263
   3_xyz:  25.420 0.8061  0.9766    16595.077
   3_adp:  22.850 0.8332  0.9864    13998.484
   3_occ:  22.837 0.8334  0.9862    13987.044
   4_bss:  22.804 0.8338  0.9418    13987.254
   4_xyz:  18.441 0.8761  0.9730     9663.337
   4_adp:  17.724 0.8832  0.9761     9176.868
   4_occ:  17.719 0.8832  0.9759     9178.708
   5_bss:  17.758 0.8830  0.9622     9252.295
   5_xyz:  15.933 0.8989  0.9684     7704.245
   5_adp:  15.803 0.9002  0.9639     7626.957
   5_occ:  15.796 0.9002  0.9638     7624.039
   5_bss:  15.796 0.9002  0.9654     7624.476
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.3994e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.3994e+01
   1_xyz:   1.807  0.014  0.113 18.206  0.007  4.110   1.5794e-01
   1_adp:   1.807  0.014  0.113 18.206  0.007  4.110   1.5794e-01
   1_occ:   1.807  0.014  0.113 18.206  0.007  4.110   1.5794e-01
   2_bss:   1.807  0.014  0.113 18.206  0.007  4.110   1.5794e-01
   2_xyz:   1.219  0.009  0.080 16.225  0.005  4.111   8.6114e-02
   2_adp:   1.219  0.009  0.080 16.225  0.005  4.111   8.6114e-02
   2_occ:   1.219  0.009  0.080 16.225  0.005  4.111   8.6114e-02
   3_bss:   1.219  0.009  0.080 16.225  0.005  4.111   8.6114e-02
   3_xyz:   1.154  0.009  0.085 15.510  0.005  4.135   8.0516e-02
   3_adp:   1.154  0.009  0.085 15.510  0.005  4.135   8.0516e-02
   3_occ:   1.154  0.009  0.085 15.510  0.005  4.135   8.0516e-02
   4_bss:   1.154  0.009  0.085 15.510  0.005  4.135   8.0516e-02
   4_xyz:   1.019  0.007  0.077 15.442  0.004  4.119   6.3725e-02
   4_adp:   1.019  0.007  0.077 15.442  0.004  4.119   6.3725e-02
   4_occ:   1.019  0.007  0.077 15.442  0.004  4.119   6.3725e-02
   5_bss:   1.019  0.007  0.077 15.442  0.004  4.119   6.3725e-02
   5_xyz:   1.149  0.010  0.087 15.675  0.004  4.127   7.8534e-02
   5_adp:   1.149  0.010  0.087 15.675  0.004  4.127   7.8534e-02
   5_occ:   1.149  0.010  0.087 15.675  0.004  4.127   7.8534e-02
   5_bss:   1.149  0.010  0.087 15.675  0.004  4.127   7.8534e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9992e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9992e+00
   1_xyz:  16.169  0.184  0.530 86.941  0.052  2.204   1.0979e-01
   1_adp:  16.169  0.184  0.530 86.941  0.052  2.204   1.0979e-01
   1_occ:  16.169  0.184  0.530 86.941  0.052  2.204   1.0979e-01
   2_bss:  16.169  0.184  0.530 86.941  0.052  2.204   1.0979e-01
   2_xyz:   7.952  0.096  0.296 83.722  0.033  2.149   6.2019e-02
   2_adp:   7.952  0.096  0.296 83.722  0.033  2.149   6.2019e-02
   2_occ:   7.952  0.096  0.296 83.722  0.033  2.149   6.2019e-02
   3_bss:   7.952  0.096  0.296 83.722  0.033  2.149   6.2019e-02
   3_xyz:   7.631  0.057  0.298 78.496  0.053  2.335   1.3125e-01
   3_adp:   7.631  0.057  0.298 78.496  0.053  2.335   1.3125e-01
   3_occ:   7.631  0.057  0.298 78.496  0.053  2.335   1.3125e-01
   4_bss:   7.631  0.057  0.298 78.496  0.053  2.335   1.3125e-01
   4_xyz:   7.603  0.048  0.345 87.334  0.040  2.354   4.4820e-02
   4_adp:   7.603  0.048  0.345 87.334  0.040  2.354   4.4820e-02
   4_occ:   7.603  0.048  0.345 87.334  0.040  2.354   4.4820e-02
   5_bss:   7.603  0.048  0.345 87.334  0.040  2.354   4.4820e-02
   5_xyz:   9.610  0.062  0.480 82.657  0.030  2.350   9.9952e-02
   5_adp:   9.610  0.062  0.480 82.657  0.030  2.350   9.9952e-02
   5_occ:   9.610  0.062  0.480 82.657  0.030  2.350   9.9952e-02
   5_bss:   9.610  0.062  0.480 82.657  0.030  2.350   9.9952e-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: 102.20   0.00  13.44  81.06   0.00  11.00 102.20   0.00  26.75
   1_occ: 102.20   0.00  13.44  81.06   0.00  11.00 102.20   0.00  26.75
   2_bss: 102.20   0.00  13.44  81.06   0.00  11.00 102.20   0.00  26.75
   2_xyz: 102.20   0.00  13.44  81.06   0.00  11.00 102.20   0.00  26.75
   2_adp: 101.70   0.00  13.53  78.75   0.00  10.15 101.70   0.00  31.94
   2_occ: 101.70   0.00  13.53  78.75   0.00  10.15 101.70   0.00  31.94
   3_bss: 101.70   0.00  13.53  78.75   0.00  10.15 101.70   0.00  31.94
   3_xyz: 101.70   0.00  13.53  78.75   0.00  10.15 101.70   0.00  31.94
   3_adp:  94.07   0.00  13.77  83.41   0.00   9.51  94.07   1.25  36.98
   3_occ:  94.07   0.00  13.77  83.41   0.00   9.51  94.07   1.25  36.98
   4_bss:  94.07   0.00  13.77  83.41   0.00   9.51  94.07   1.25  36.98
   4_xyz:  94.07   0.00  13.77  83.41   0.00   9.51  94.07   1.25  36.98
   4_adp:  89.41   0.00  13.88  86.73   0.00   9.43  89.41   2.02  38.10
   4_occ:  89.41   0.00  13.88  86.73   0.00   9.43  89.41   2.02  38.10
   5_bss:  89.41   0.00  13.88  86.73   0.00   9.43  89.41   2.02  38.10
   5_xyz:  89.41   0.00  13.88  86.73   0.00   9.43  89.41   2.02  38.10
   5_adp:  93.59   0.00  13.89  93.59   0.00   9.33  89.13   1.49  38.72
   5_occ:  93.59   0.00  13.89  93.59   0.00   9.33  89.13   1.49  38.72
   5_bss:  95.40   1.81  15.71  95.40   1.81  11.15  90.95   3.31  40.53
------------------------------------------------------------------------
 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:    1.185    0.028    0.420
   1_adp:    1.185    0.028    0.420
   1_occ:    1.185    0.028    0.420
   2_bss:    1.185    0.028    0.420
   2_xyz:    1.896    0.059    0.578
   2_adp:    1.896    0.059    0.578
   2_occ:    1.896    0.059    0.578
   3_bss:    1.896    0.059    0.578
   3_xyz:    1.649    0.029    0.709
   3_adp:    1.649    0.029    0.709
   3_occ:    1.649    0.029    0.709
   4_bss:    1.649    0.029    0.709
   4_xyz:    1.722    0.066    0.759
   4_adp:    1.722    0.066    0.759
   4_occ:    1.722    0.066    0.759
   5_bss:    1.722    0.066    0.759
   5_xyz:    1.759    0.009    0.796
   5_adp:    1.759    0.009    0.796
   5_occ:    1.759    0.009    0.796
   5_bss:    1.759    0.009    0.796
------------------------------------------------------------------------

CPU time actual refinement: 372.78


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/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_1179/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1179/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 372.64 
  Macro-tasks:
    bulk solvent and scale       = 43.71  
    individual site refinement   = 163.22 
    weights calculation          = 32.65  
    collect and process          = 6.51   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 246.18 
  Micro-tasks:
    mask                            = 2.35   
    f_calc                          = 122.08 
    alpha_beta                      = 8.55   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 127.76 
    fmodel                         = 7.69   
    r_factors                      = 0.27   
    phase_errors                   = 11.01  
    foms                           = 0.29   
    TOTAL for micro-tasks          = 281.21 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.132 micro seconds
Total CPU time: 6.44 minutes
from_scatterers_fft:    664 calls, 121.68 s
gradients_fft:          608 calls, 115.68 s

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

# Date 2008-01-16 Time 03:24:23 PST -0800 (1200482663.55 s)
Start R-work = 0.4887, R-free = 0.4806 (no bulk solvent and anisotropic scale)
Final R-work = 0.1373, R-free = 0.1866 (no bulk solvent and anisotropic scale)

Start R-work = 0.4810, R-free = 0.4683
Final R-work = 0.1209, R-free = 0.1703