# Date 2008-01-16 Time 03:02:53 PST -0800 (1200481373.22 s)
#phil __OFF__

Command line arguments: "../1081.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 24261
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1081

-------------------------------------------------------------------------------
  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: (71.3037, 48.1033, 85.5261, 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: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1145 1.98145
Completeness in resolution range: 0.931966
Completeness with d_max=infinity: 0.929181

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1145
                             d_min =   1.9814

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: (71.3037, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1145 1.98145
Completeness in resolution range: 0.931966
Completeness with d_max=infinity: 0.929181

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1149 -  4.2404 [2212/2241]  1993   219   9.9%
  bin  2:  4.2404 -  3.3781 [2110/2133]  1899   211  10.0%
  bin  3:  3.3781 -  2.9547 [2093/2118]  1880   213  10.2%
  bin  4:  2.9547 -  2.6862 [2071/2087]  1868   203   9.8%
  bin  5:  2.6862 -  2.4946 [2062/2106]  1853   209  10.1%
  bin  6:  2.4946 -  2.3481 [2052/2080]  1851   201   9.8%
  bin  7:  2.3481 -  2.2309 [2026/2062]  1822   204  10.1%
  bin  8:  2.2309 -  2.1340 [2019/2061]  1817   202  10.0%
  bin  9:  2.1340 -  2.0521 [2030/2075]  1828   202  10.0%
  bin 10:  2.0521 -  1.9814 [ 914/2056]   819    95  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.41 -     2.11: 7
        2.11 -     2.81: 774
        2.81 -     3.51: 4408
        3.51 -     4.20: 9207
        4.20 -     4.90: 13549
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.413 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.452 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.515 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 "  1.810 3.120 -x+1/2,-y+1,z-1/2
  ... (remaining 27940 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_1081/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/model_refine_001.geo

CPU time processing inputs: 9.04


============================ 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 = 71.30375 48.10325 85.5261 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: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5011   r_free= 0.4860   ksol= 0.00   Bsol= 0.00   scale= 0.768    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.303898                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1149 -  4.7298 0.99   1433  161 0.4174 0.4310      6.6412      6.6467|
|  2:  4.7298 -  3.7734 0.99   1373  147 0.4335 0.4633      6.8678      6.8803|
|  3:  3.7734 -  3.3021 0.99   1358  156 0.4838 0.4129      6.7239      6.6679|
|  4:  3.3021 -  3.0028 0.99   1335  146 0.4947 0.4618      6.5418      6.5156|
|  5:  3.0028 -  2.7890 0.98   1337  149 0.5370 0.5394      6.3931      6.3829|
|  6:  2.7890 -  2.6255 0.99   1333  146 0.5257 0.4566      6.2928      6.1779|
|  7:  2.6255 -  2.4946 0.98   1324  150 0.5246 0.4954      6.2591      6.2093|
|  8:  2.4946 -  2.3864 0.99   1304  142 0.5273 0.5268      6.1511      6.1879|
|  9:  2.3864 -  2.2949 0.99   1334  151 0.5476 0.5434      6.1454      6.1509|
| 10:  2.2949 -  2.2160 0.98   1297  145 0.5221 0.5424      6.0952      6.1407|
| 11:  2.2160 -  2.1469 0.97   1297  138 0.5299 0.5166      6.0365       5.993|
| 12:  2.1469 -  2.0857 0.99   1302  152 0.5456 0.5012      5.9501      5.9678|
| 13:  2.0857 -  2.0309 0.92   1240  137 0.5442 0.5514      5.8746      5.8342|
| 14:  2.0309 -  1.9814 0.27    363   39 0.5838 0.4389      5.8371      5.7616|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1149 -  4.7298  1433   161  0.64  39.14   0.78     0.68      90459.62|
|  2:  4.7298 -  3.7734  1373   147  0.65  39.23   0.85     0.71     122254.28|
|  3:  3.7734 -  3.3021  1358   156  0.55  47.88   0.79     0.66     127317.70|
|  4:  3.3021 -  3.0028  1335   146  0.47  54.55   0.77     0.56     109412.74|
|  5:  3.0028 -  2.7890  1337   149  0.39  60.20   0.70     0.48      86628.91|
|  6:  2.7890 -  2.6255  1333   146  0.39  60.52   0.72     0.45      71242.67|
|  7:  2.6255 -  2.4946  1324   150  0.37  61.91   0.72     0.41      64345.41|
|  8:  2.4946 -  2.3864  1304   142  0.30  67.87   0.70     0.35      63502.56|
|  9:  2.3864 -  2.2949  1334   151  0.22  73.90   0.70     0.26      62978.38|
| 10:  2.2949 -  2.2160  1297   145  0.21  73.98   0.74     0.25      58995.52|
| 11:  2.2160 -  2.1469  1297   138  0.24  72.35   0.75     0.30      51968.20|
| 12:  2.1469 -  2.0857  1302   152  0.27  69.55   0.72     0.35      45108.65|
| 13:  2.0857 -  2.0309  1240   137  0.25  71.23   0.71     0.32      39126.30|
| 14:  2.0309 -  1.9814   363    39  0.17  77.28   0.70     0.22      36242.61|
|alpha:            min =        0.22 max =            0.71 mean =         0.44|
|beta:             min =    36242.61 max =       127317.70 mean =     76209.55|
|figures of merit: min =        0.00 max =            1.00 mean =         0.38|
|phase err.(work): min =        0.00 max =           89.98 mean =        60.96|
|phase err.(test): min =        0.00 max =           90.00 mean =        61.00|
|-----------------------------------------------------------------------------|

============================== 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 = 18.906981             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.235   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.562179              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.901   (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 |  1.195 -  1.566:        6 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.936:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.936 -  2.307:      167 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      677 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.047:     1483 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.047 -  3.418:     2596 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.788:     3875 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.788 -  4.159:     4996 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.529:     6471 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.529 -  4.900:     7680 |
|-----------------------------------------------------------------------------|
|-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 |       54.267 |
| 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  1.195 |       2.024 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    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 = 12.229)------------------------------------------|
|    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: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5054   r_free= 0.4934   ksol= 0.00   Bsol= 0.00   scale= 0.740    |
|                                                                             |
| 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: 6.304283                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4941   r_free= 0.4783   ksol= 0.30   Bsol= 20.00   scale= 0.948   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.74,11.48,6.43,0.00,0.00,0.00); trace/3= 8.22                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.300217                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.062943             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.867   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.349640              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.822   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4941      final r-factor (work) = 0.4334          |
| start r-factor (free) = 0.4783      final r-factor (free) = 0.4472          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 108.0130 = 17.06 * 0.50 * 6.2998 + 1.00 * 54.2666                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.3946 = 17.06 * 0.50 * 6.2401 + 1.00 * 0.1575                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4334      final r-factor (work) = 0.3945          |
| start r-factor (free) = 0.4472      final r-factor (free) = 0.4354          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.4366 = 1.35 * 1.00 * 6.2401 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.3715 = 1.35 * 1.00 * 6.1895 + 1.00 * 0.0179                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.60  14.94    None  None   None       |
|    all(noH): 2823   0      0.00    109.60  14.94    None  None   None       |
|    Sol.    : 438    0      0.00    109.60  25.44    None  None   None       |
|    Mac.    : 2385   0      0.00    69.46   13.01    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 -  10.960: 1330   |   5:    54.801 -  65.762:   24        |
|      1:    10.960 -  21.921:  890   |   6:    65.762 -  76.722:    9        |
|      2:    21.921 -  32.881:  350   |   7:    76.722 -  87.682:    4        |
|      3:    32.881 -  43.841:  155   |   8:    87.682 -  98.642:    2        |
|      4:    43.841 -  54.801:   58   |   9:    98.642 - 109.603:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3945 r_free = 0.4354             target_work(ml) = 6.179         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3940 r_free = 0.4347             target_work(ml) = 6.178         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3940   r_free= 0.4347   ksol= 0.30   Bsol= 20.00   scale= 1.078   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.74,11.48,6.43,0.00,0.00,0.00); trace/3= 8.22                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.177598                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3920   r_free= 0.4309   ksol= 0.29   Bsol= 35.25   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.11,6.54,3.60,0.00,0.00,0.00); trace/3= 4.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.179579                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.094832              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.313  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.665466              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.823  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3920      final r-factor (work) = 0.3374          |
| start r-factor (free) = 0.4309      final r-factor (free) = 0.4081          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 28.2878 = 9.09 * 0.50 * 6.1861 + 1.00 * 0.1570                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.8868 = 9.09 * 0.50 * 6.1115 + 1.00 * 0.0954                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3374      final r-factor (work) = 0.3288          |
| start r-factor (free) = 0.4081      final r-factor (free) = 0.4001          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0847 = 0.67 * 1.00 * 6.1115 + 1.00 * 0.0177                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0567 = 0.67 * 1.00 * 6.0793 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.86  14.41    None  None   None       |
|    all(noH): 2823   0      0.00    109.86  14.41    None  None   None       |
|    Sol.    : 438    0      0.00    109.86  26.87    None  None   None       |
|    Mac.    : 2385   0      0.00    68.03   12.12    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.986: 1410   |   5:    54.932 -  65.918:   23        |
|      1:    10.986 -  21.973:  849   |   6:    65.918 -  76.904:    4        |
|      2:    21.973 -  32.959:  335   |   7:    76.904 -  87.890:    4        |
|      3:    32.959 -  43.945:  140   |   8:    87.890 -  98.877:    1        |
|      4:    43.945 -  54.932:   56   |   9:    98.877 - 109.863:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3288 r_free = 0.4001             target_work(ml) = 6.072         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3286 r_free = 0.4005             target_work(ml) = 6.072         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3286   r_free= 0.4005   ksol= 0.29   Bsol= 35.25   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.11,6.54,3.60,0.00,0.00,0.00); trace/3= 4.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.071670                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3291   r_free= 0.3988   ksol= 0.31   Bsol= 52.71   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.42,5.08,2.80,0.00,0.00,0.00); trace/3= 3.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.072305                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.590617             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.173  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.789396              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 161.265  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3291      final r-factor (work) = 0.2605          |
| start r-factor (free) = 0.3988      final r-factor (free) = 0.3179          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.3691 = 12.59 * 0.50 * 6.0797 + 1.00 * 0.0954                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.8062 = 12.59 * 0.50 * 5.9848 + 1.00 * 0.1302                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2605      final r-factor (work) = 0.2334          |
| start r-factor (free) = 0.3179      final r-factor (free) = 0.2984          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7356 = 0.79 * 1.00 * 5.9848 + 1.00 * 0.0112                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6075 = 0.79 * 1.00 * 5.8177 + 1.00 * 0.0150                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.82  15.14    None  None   None       |
|    all(noH): 2823   0      0.00    106.82  15.14    None  None   None       |
|    Sol.    : 438    0      0.00    106.82  35.89    None  None   None       |
|    Mac.    : 2385   0      0.00    76.29   11.33    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.682: 1479   |   5:    53.411 -  64.093:   51        |
|      1:    10.682 -  21.364:  690   |   6:    64.093 -  74.775:   22        |
|      2:    21.364 -  32.046:  290   |   7:    74.775 -  85.457:    6        |
|      3:    32.046 -  42.729:  172   |   8:    85.457 -  96.139:    3        |
|      4:    42.729 -  53.411:  109   |   9:    96.139 - 106.821:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2334 r_free = 0.2984             target_work(ml) = 5.791         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2332 r_free = 0.2981             target_work(ml) = 5.790         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2332   r_free= 0.2981   ksol= 0.31   Bsol= 52.71   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.42,5.08,2.80,0.00,0.00,0.00); trace/3= 3.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.790345                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2325   r_free= 0.2974   ksol= 0.30   Bsol= 58.21   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.62,3.39,1.84,0.00,0.00,0.00); trace/3= 2.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.789424                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.222636              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.610   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.499979              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.670  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2325      final r-factor (work) = 0.1873          |
| start r-factor (free) = 0.2974      final r-factor (free) = 0.2381          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.3228 = 5.22 * 0.50 * 5.8180 + 1.00 * 0.1302                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.9669 = 5.22 * 0.50 * 5.7017 + 1.00 * 0.0779                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1873      final r-factor (work) = 0.1721          |
| start r-factor (free) = 0.2381      final r-factor (free) = 0.2202          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8656 = 0.50 * 1.00 * 5.7017 + 1.00 * 0.0149                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7840 = 0.50 * 1.00 * 5.5419 + 1.00 * 0.0132                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.72  15.05    None  None   None       |
|    all(noH): 2823   0      0.00    103.72  15.05    None  None   None       |
|    Sol.    : 438    0      2.03    103.72  39.75    None  None   None       |
|    Mac.    : 2385   0      0.00    82.72   10.51    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 -  10.372: 1570   |   5:    51.859 -  62.230:   70        |
|      1:    10.372 -  20.743:  664   |   6:    62.230 -  72.602:   45        |
|      2:    20.743 -  31.115:  193   |   7:    72.602 -  82.974:   17        |
|      3:    31.115 -  41.487:  141   |   8:    82.974 -  93.345:    3        |
|      4:    41.487 -  51.859:  119   |   9:    93.345 - 103.717:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1721 r_free = 0.2202             target_work(ml) = 5.510         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1718 r_free = 0.2201             target_work(ml) = 5.509         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1718   r_free= 0.2201   ksol= 0.30   Bsol= 58.21   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.62,3.39,1.84,0.00,0.00,0.00); trace/3= 2.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.509238                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1719   r_free= 0.2204   ksol= 0.33   Bsol= 65.28   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.03,2.32,1.68,0.00,0.00,0.00); trace/3= 1.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.511458                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.690343              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 112.646  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.419575              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 151.054  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1719      final r-factor (work) = 0.1432          |
| start r-factor (free) = 0.2204      final r-factor (free) = 0.1917          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.3065 = 3.69 * 0.50 * 5.5434 + 1.00 * 0.0779                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.1040 = 3.69 * 0.50 * 5.4338 + 1.00 * 0.0776                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1432      final r-factor (work) = 0.1366          |
| start r-factor (free) = 0.1917      final r-factor (free) = 0.1868          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2931 = 0.42 * 1.00 * 5.4338 + 1.00 * 0.0132                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2539 = 0.42 * 1.00 * 5.3380 + 1.00 * 0.0142                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.05  14.95    None  None   None       |
|    all(noH): 2823   0      0.00    100.05  14.95    None  None   None       |
|    Sol.    : 438    0      2.53    100.05  41.11    None  None   None       |
|    Mac.    : 2385   0      0.00    88.63   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 -  10.006: 1582   |   5:    50.027 -  60.033:   87        |
|      1:    10.006 -  20.011:  677   |   6:    60.033 -  70.038:   58        |
|      2:    20.011 -  30.016:  165   |   7:    70.038 -  80.044:   20        |
|      3:    30.016 -  40.022:  127   |   8:    80.044 -  90.049:    9        |
|      4:    40.022 -  50.027:   94   |   9:    90.049 - 100.055:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1366 r_free = 0.1868             target_work(ml) = 5.325         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1366 r_free = 0.1867             target_work(ml) = 5.324         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1366   r_free= 0.1867   ksol= 0.33   Bsol= 65.28   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.03,2.32,1.68,0.00,0.00,0.00); trace/3= 1.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.324052                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1149 -  4.7298 0.99   1433  161 0.1016 0.1333      5.4304      5.5922|
|  2:  4.7298 -  3.7734 0.99   1373  147 0.0943 0.1237      5.5315      5.7554|
|  3:  3.7734 -  3.3021 0.99   1358  156 0.1270 0.1883      5.6396      5.9863|
|  4:  3.3021 -  3.0028 0.99   1335  146 0.1530 0.1914      5.6217      5.7957|
|  5:  3.0028 -  2.7890 0.98   1337  149 0.1688 0.1905      5.5194      5.6335|
|  6:  2.7890 -  2.6255 0.99   1333  146 0.1545 0.2305      5.3879      5.6227|
|  7:  2.6255 -  2.4946 0.98   1324  150 0.1536 0.2039      5.3364      5.5414|
|  8:  2.4946 -  2.3864 0.99   1304  142 0.1510 0.1900      5.2488      5.4185|
|  9:  2.3864 -  2.2949 0.99   1334  151 0.1507 0.2238      5.2125      5.4665|
| 10:  2.2949 -  2.2160 0.98   1297  145 0.1448 0.2179      5.1762      5.4624|
| 11:  2.2160 -  2.1469 0.97   1297  138 0.1469 0.2143      5.1314      5.3861|
| 12:  2.1469 -  2.0857 0.99   1302  152 0.1398 0.2172      5.0522      5.2968|
| 13:  2.0857 -  2.0309 0.92   1240  137 0.1527 0.2020      4.9908      5.1578|
| 14:  2.0309 -  1.9814 0.27    363   39 0.1358 0.2219      4.8569      5.2131|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1149 -  4.7298  1433   161  0.93  10.32   0.96     0.94       8484.81|
|  2:  4.7298 -  3.7734  1373   147  0.94   9.66   1.01     1.00      11216.93|
|  3:  3.7734 -  3.3021  1358   156  0.91  14.31   1.02     1.03      14363.02|
|  4:  3.3021 -  3.0028  1335   146  0.89  17.07   1.01     0.98      14009.70|
|  5:  3.0028 -  2.7890  1337   149  0.86  20.02   1.01     1.00      12021.33|
|  6:  2.7890 -  2.6255  1333   146  0.87  19.10   1.00     0.95       9538.79|
|  7:  2.6255 -  2.4946  1324   150  0.88  18.97   1.00     0.97       8704.40|
|  8:  2.4946 -  2.3864  1304   142  0.87  19.20   1.01     0.97       7562.13|
|  9:  2.3864 -  2.2949  1334   151  0.87  19.98   1.00     0.95       7162.85|
| 10:  2.2949 -  2.2160  1297   145  0.87  19.28   1.00     0.96       6732.80|
| 11:  2.2160 -  2.1469  1297   138  0.86  20.99   1.00     0.94       6473.60|
| 12:  2.1469 -  2.0857  1302   152  0.87  19.75   1.00     0.97       5807.36|
| 13:  2.0857 -  2.0309  1240   137  0.86  21.09   1.00     0.99       5019.36|
| 14:  2.0309 -  1.9814   363    39  0.86  20.61   0.98     0.95       3999.85|
|alpha:            min =        0.94 max =            1.03 mean =         0.97|
|beta:             min =     3999.85 max =        14363.02 mean =      8954.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.98 mean =        17.63|
|phase err.(test): min =        0.00 max =           89.93 mean =        16.83|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1370   r_free= 0.1870   ksol= 0.33   Bsol= 66.59   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.57,0.45,0.12,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.325671                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1370   r_free= 0.1870   ksol= 0.33   Bsol= 66.59   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.57,0.45,0.12,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.325671                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1149 -  4.7298 0.99   1433  161 0.1044 0.1345      5.4428       5.598|
|  2:  4.7298 -  3.7734 0.99   1373  147 0.0951 0.1228      5.5386       5.754|
|  3:  3.7734 -  3.3021 0.99   1358  156 0.1274 0.1891      5.6431      5.9879|
|  4:  3.3021 -  3.0028 0.99   1335  146 0.1533 0.1920      5.6222      5.7971|
|  5:  3.0028 -  2.7890 0.98   1337  149 0.1687 0.1902      5.5192      5.6317|
|  6:  2.7890 -  2.6255 0.99   1333  146 0.1545 0.2297      5.3874      5.6227|
|  7:  2.6255 -  2.4946 0.98   1324  150 0.1535 0.2038       5.336      5.5411|
|  8:  2.4946 -  2.3864 0.99   1304  142 0.1508 0.1899      5.2485      5.4172|
|  9:  2.3864 -  2.2949 0.99   1334  151 0.1503 0.2241      5.2111      5.4669|
| 10:  2.2949 -  2.2160 0.98   1297  145 0.1446 0.2184      5.1758      5.4625|
| 11:  2.2160 -  2.1469 0.97   1297  138 0.1467 0.2139      5.1305      5.3855|
| 12:  2.1469 -  2.0857 0.99   1302  152 0.1398 0.2178      5.0527      5.2986|
| 13:  2.0857 -  2.0309 0.92   1240  137 0.1526 0.2021      4.9908      5.1575|
| 14:  2.0309 -  1.9814 0.27    363   39 0.1360 0.2210       4.856      5.2088|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1149 -  4.7298  1433   161  0.93  10.43   0.96     0.93       8502.13|
|  2:  4.7298 -  3.7734  1373   147  0.94   9.68   1.01     0.99      11303.76|
|  3:  3.7734 -  3.3021  1358   156  0.91  14.34   1.02     1.02      14467.02|
|  4:  3.3021 -  3.0028  1335   146  0.89  17.03   1.00     0.97      13991.24|
|  5:  3.0028 -  2.7890  1337   149  0.86  20.01   1.00     0.99      12009.66|
|  6:  2.7890 -  2.6255  1333   146  0.87  19.08   0.98     0.94       9529.70|
|  7:  2.6255 -  2.4946  1324   150  0.88  18.96   0.98     0.96       8696.40|
|  8:  2.4946 -  2.3864  1304   142  0.87  19.19   0.99     0.96       7563.26|
|  9:  2.3864 -  2.2949  1334   151  0.87  19.97   0.99     0.94       7166.11|
| 10:  2.2949 -  2.2160  1297   145  0.87  19.27   0.99     0.94       6736.06|
| 11:  2.2160 -  2.1469  1297   138  0.86  20.97   0.98     0.93       6471.32|
| 12:  2.1469 -  2.0857  1302   152  0.87  19.76   0.98     0.95       5817.83|
| 13:  2.0857 -  2.0309  1240   137  0.86  21.06   0.98     0.97       5014.56|
| 14:  2.0309 -  1.9814   363    39  0.86  20.58   0.96     0.93       3980.20|
|alpha:            min =        0.93 max =            1.02 mean =         0.96|
|beta:             min =     3980.20 max =        14467.02 mean =      8967.21|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.97 mean =        17.63|
|phase err.(test): min =        0.00 max =           89.92 mean =        16.84|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.229)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.31    101.36  16.26    None  None   None       |
|    all(noH): 2823   0      1.31    101.36  16.26    None  None   None       |
|    Sol.    : 438    0      3.84    101.36  42.42    None  None   None       |
|    Mac.    : 2385   0      1.31    89.94   11.46    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:     1.309 -  11.314: 1582   |   5:    51.336 -  61.341:   87        |
|      1:    11.314 -  21.320:  677   |   6:    61.341 -  71.347:   58        |
|      2:    21.320 -  31.325:  165   |   7:    71.347 -  81.352:   20        |
|      3:    31.325 -  41.330:  127   |   8:    81.352 -  91.358:    9        |
|      4:    41.330 -  51.336:   94   |   9:    91.358 - 101.363:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 350         
Filter by distance & map next to the model:
   mapped sites are within: 0.709 - 5.909
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 348 from: 350
   mapped sites are within: 0.709 - 5.909

peak=    7.525 closest distance to " O   HOH Z 120 " =    1.613
peak=    6.864 closest distance to " CG2 VAL A 296 " =    1.229
peak=    6.798 closest distance to " O   HOH Z 426 " =    1.319
peak=    6.326 closest distance to " CG1 ILE A 234 " =    1.524
peak=    5.664 closest distance to " NH1BARG A 275 " =    1.183
peak=    5.609 closest distance to " O   HOH Z  57 " =    1.114
peak=    5.594 closest distance to " O   HOH Z  37 " =    1.367
peak=    5.519 closest distance to " CG  LEU A   5 " =    1.391
peak=    5.513 closest distance to " CG  ARG A 138 " =    1.171
peak=    5.407 closest distance to " O   HOH Z 210 " =    1.620
peak=    5.091 closest distance to " OD1 ASN A 301 " =    1.098
peak=    4.959 closest distance to " O   HOH Z 111 " =    2.022
peak=    4.862 closest distance to " O   HOH Z 422 " =    1.231
peak=    4.829 closest distance to " O   HOH Z 404 " =    1.431
peak=    4.794 closest distance to " CG  PRO A  54 " =    1.153
peak=    4.780 closest distance to " CG  GLN A  77 " =    0.856
peak=    4.702 closest distance to " O   HOH Z 395 " =    1.502
peak=    4.694 closest distance to " O   HOH Z 246 " =    1.645
peak=    4.665 closest distance to " CB  VAL A 230 " =    1.236
peak=    4.614 closest distance to " O   HOH Z 431 " =    1.917
peak=    4.607 closest distance to " O   HOH Z 117 " =    1.167
peak=    4.603 closest distance to " CB  SER A  63 " =    1.281
peak=    4.585 closest distance to " N   ASP A 298 " =    0.953
peak=    4.538 closest distance to " CB  ARG A 275 " =    0.914
peak=    4.511 closest distance to " O   HOH Z 411 " =    3.055
peak=    4.496 closest distance to " CG1 VAL A 230 " =    1.191
peak=    4.451 closest distance to " CA  TYR A  30 " =    1.024
peak=    4.447 closest distance to " O   HOH Z 272 " =    1.247
peak=    4.441 closest distance to " O   HOH Z  54 " =    1.238
peak=    4.437 closest distance to " O   HOH Z 126 " =    1.752
peak=    4.429 closest distance to " NH1 ARG A 138 " =    0.968
peak=    4.413 closest distance to " O   HOH Z  80 " =    2.140
peak=    4.398 closest distance to " NH2BARG A 102 " =    1.133
peak=    4.397 closest distance to " O   HOH Z 174 " =    1.951
peak=    4.390 closest distance to " O   HOH Z 234 " =    3.378
peak=    4.368 closest distance to " CB  GLN A 223 " =    1.456
peak=    4.359 closest distance to " O   HOH Z 134 " =    2.237
peak=    4.359 closest distance to " O   HOH Z 124 " =    1.476
peak=    4.356 closest distance to " CB  PRO A  54 " =    0.929
peak=    4.353 closest distance to " O   HOH Z  15 " =    2.177
peak=    4.334 closest distance to " O   HOH Z  48 " =    2.082
peak=    4.328 closest distance to " CG  PRO A 280 " =    0.985
peak=    4.289 closest distance to " O   HOH Z 425 " =    1.686
peak=    4.287 closest distance to " O   HOH Z 434 " =    2.226
peak=    4.270 closest distance to " O   HOH Z 102 " =    1.567
peak=    4.248 closest distance to " O   HOH Z  67 " =    2.019
peak=    4.238 closest distance to " CG1BVAL A 121 " =    1.478
peak=    4.222 closest distance to " O   HOH Z 416 " =    1.493
peak=    4.158 closest distance to " O   HOH Z 368 " =    1.159
peak=    4.125 closest distance to " O   HOH Z  49 " =    1.338
peak=    4.123 closest distance to " CB  VAL A 296 " =    1.081
peak=    4.115 closest distance to " CB  TRP A 179 " =    1.384
peak=    4.112 closest distance to " O   HOH Z 350 " =    1.293
peak=    4.105 closest distance to " CB  SER A  62 " =    0.933
peak=    4.103 closest distance to " O   GLY A  91 " =    1.186
peak=    4.088 closest distance to " CG2 THR A 221 " =    1.138
peak=    4.080 closest distance to " CB  PRO A 198 " =    0.966
peak=    4.065 closest distance to " CB  ALA A 100 " =    1.568
peak=    4.044 closest distance to " O   HOH Z  40 " =    2.141
peak=    4.037 closest distance to " O   ASP A 298 " =    0.814
peak=    4.035 closest distance to " CB  GLN A  88 " =    1.181
peak=    4.034 closest distance to " CB  ALA A   1 " =    1.348
peak=    4.021 closest distance to " O   HOH Z 394 " =    1.824
peak=    4.011 closest distance to " CE  LYS A 119 " =    1.353
peak=    4.007 closest distance to " O   HOH Z 418 " =    1.668
peak=    4.002 closest distance to " N   TYR A  15 " =    0.945
peak=    3.995 closest distance to " CE BMET A  47 " =    1.312
peak=    3.987 closest distance to " O   HOH Z 324 " =    1.677
peak=    3.987 closest distance to " OE1 GLN A  11 " =    2.050
peak=    3.967 closest distance to " O   HOH Z  44 " =    1.888
peak=    3.944 closest distance to " NE2 HIS A 115 " =    1.054
peak=    3.943 closest distance to " CD  LYS A 166 " =    1.607
peak=    3.931 closest distance to " ND2 ASN A  45 " =    1.373
peak=    3.928 closest distance to " CD2 LEU A 228 " =    1.218
peak=    3.922 closest distance to " CB  SER A 141 " =    1.027
peak=    3.911 closest distance to " CG1 ILE A 120 " =    1.149
peak=    3.908 closest distance to " O   HOH Z 420 " =    5.391
peak=    3.907 closest distance to " O   HOH Z  47 " =    1.771
peak=    3.900 closest distance to " O   HOH Z 128 " =    2.058
peak=    3.896 closest distance to " CG  PRO A 198 " =    1.360
peak=    3.889 closest distance to " O   HOH Z 133 " =    1.995
peak=    3.889 closest distance to " O   HOH Z  57 " =    2.344
peak=    3.887 closest distance to " CA  GLY A 196 " =    0.932
peak=    3.880 closest distance to " OE1 GLN A  88 " =    0.894
peak=    3.879 closest distance to " N   ILE A  33 " =    1.097
peak=    3.879 closest distance to " O   HOH Z 387 " =    2.753
peak=    3.878 closest distance to " CA  ALA A  21 " =    1.397
peak=    3.875 closest distance to " CG1 ILE A  33 " =    1.391
peak=    3.872 closest distance to " O   HOH Z 128 " =    1.444
peak=    3.868 closest distance to " O   HOH Z 214 " =    1.394
peak=    3.865 closest distance to " CD  ARG A 269 " =    0.832
peak=    3.855 closest distance to " CG  PRO A 213 " =    1.329
peak=    3.831 closest distance to " O   HOH Z 402 " =    1.901
peak=    3.827 closest distance to " CZ  PHE A 218 " =    1.126
peak=    3.820 closest distance to " CB  GLN A 183 " =    1.225
peak=    3.813 closest distance to " O   PRO A 198 " =    1.622
peak=    3.808 closest distance to " CG2 VAL A 230 " =    1.144
peak=    3.788 closest distance to " OE1 GLN A 223 " =    2.121
peak=    3.786 closest distance to " O   HOH Z  88 " =    3.173
peak=    3.785 closest distance to " O   HOH Z 389 " =    1.930
peak=    3.784 closest distance to " O   HOH Z   4 " =    1.283
peak=    3.774 closest distance to " O   HOH Z 133 " =    1.627
peak=    3.773 closest distance to " ND2 ASN A 301 " =    0.975
peak=    3.763 closest distance to " CA  ARG A  66 " =    1.031
peak=    3.754 closest distance to " CB AVAL A  41 " =    1.245
peak=    3.741 closest distance to " CB  GLN A  58 " =    1.135
peak=    3.741 closest distance to " CG1 VAL A 153 " =    1.160
peak=    3.735 closest distance to " O   HOH Z  47 " =    1.527
peak=    3.728 closest distance to " O   HOH Z 154 " =    1.354
peak=    3.727 closest distance to " CD  GLN A  73 " =    1.021
peak=    3.724 closest distance to " CA  GLU A 152 " =    0.994
peak=    3.720 closest distance to " CA  THR A 246 " =    1.166
peak=    3.720 closest distance to " O   HOH Z  63 " =    1.961
peak=    3.715 closest distance to " O   HOH Z  97 " =    1.911
peak=    3.704 closest distance to " O   HOH Z 193 " =    1.236
peak=    3.701 closest distance to " CB  TRP A 266 " =    0.977
peak=    3.700 closest distance to " NH2 ARG A 156 " =    1.271
peak=    3.675 closest distance to " CD1 LEU A 222 " =    0.903
peak=    3.664 closest distance to " O   HOH Z 332 " =    1.763
peak=    3.663 closest distance to " O   HOH Z 327 " =    1.777
peak=    3.657 closest distance to " NZ  LYS A 117 " =    2.932
peak=    3.653 closest distance to " CB  ASN A 285 " =    0.912
peak=    3.651 closest distance to " O   HOH Z 130 " =    2.871
peak=    3.651 closest distance to " O   HOH Z 303 " =    2.466
peak=    3.645 closest distance to " O   HOH Z 369 " =    1.836
peak=    3.639 closest distance to " CA  ALA A 248 " =    1.194
peak=    3.636 closest distance to " O   HOH Z 184 " =    1.525
peak=    3.628 closest distance to " CA  GLU A 277 " =    1.030
peak=    3.625 closest distance to " C   VAL A 265 " =    1.131
peak=    3.623 closest distance to " O   HOH Z 406 " =    1.447
peak=    3.622 closest distance to " N   SER A 164 " =    0.972
peak=    3.621 closest distance to " O   LYS A 289 " =    0.998
peak=    3.619 closest distance to " NH1 ARG A  14 " =    1.227
peak=    3.613 closest distance to " O   HOH Z  43 " =    2.038
peak=    3.606 closest distance to " O   HOH Z  54 " =    0.995
peak=    3.597 closest distance to " CA  LEU A 282 " =    1.103
peak=    3.592 closest distance to " O   HOH Z   5 " =    1.837
peak=    3.590 closest distance to " O   HOH Z 185 " =    1.672
peak=    3.589 closest distance to " O   ALA A 165 " =    1.348
peak=    3.586 closest distance to " OE1 GLN A  73 " =    1.483
peak=    3.582 closest distance to " CG2 THR A 220 " =    0.756
peak=    3.582 closest distance to " CB  TYR A  30 " =    1.040
peak=    3.581 closest distance to " CA  ALA A 160 " =    1.027
peak=    3.578 closest distance to " O   HOH Z  69 " =    1.180
peak=    3.575 closest distance to " O   HOH Z 377 " =    1.572
peak=    3.566 closest distance to " CA  ARG A 195 " =    1.105
peak=    3.565 closest distance to " OE1 GLU A   2 " =    1.834
peak=    3.564 closest distance to " O   HOH Z  85 " =    2.178
peak=    3.560 closest distance to " O   HOH Z 301 " =    1.882
peak=    3.553 closest distance to " O   HOH Z 146 " =    1.842
peak=    3.553 closest distance to " O   HOH Z 119 " =    2.051
peak=    3.552 closest distance to " O   HOH Z 277 " =    2.625
peak=    3.551 closest distance to " O   ASN A 301 " =    2.566
peak=    3.551 closest distance to " O   HOH Z 271 " =    2.162
peak=    3.544 closest distance to " CB  MET A  47 " =    1.106
peak=    3.544 closest distance to " O   HOH Z 363 " =    1.079
peak=    3.542 closest distance to " CB  GLN A  73 " =    1.095
peak=    3.532 closest distance to " O   THR A 251 " =    1.390
peak=    3.532 closest distance to " OG  SER A 245 " =    1.582
peak=    3.531 closest distance to " O   HOH Z 209 " =    2.406
peak=    3.526 closest distance to " N   ALA A 256 " =    1.106
peak=    3.522 closest distance to " O   HOH Z  48 " =    2.003
peak=    3.519 closest distance to " CA  SER A  87 " =    0.823
peak=    3.518 closest distance to " CG AARG A 275 " =    1.091
peak=    3.517 closest distance to " CA  ARG A 139 " =    1.500
peak=    3.516 closest distance to " O   HOH Z   1 " =    3.001
peak=    3.515 closest distance to " CB  ALA A 137 " =    1.288
peak=    3.507 closest distance to " O   HOH Z 410 " =    1.234
peak=    3.503 closest distance to " O   HOH Z 272 " =    2.005
peak=    3.501 closest distance to " NE BARG A 275 " =    1.459
peak=    3.501 closest distance to " CB  GLU A 128 " =    1.187
peak=    3.500 closest distance to " CB  MET A  40 " =    0.709
peak=    3.499 closest distance to " NH1AARG A 145 " =    1.103
peak=    3.499 closest distance to " O   HOH Z 359 " =    1.495
peak=    3.497 closest distance to " CE1 HIS A 108 " =    1.086
peak=    3.495 closest distance to " O   HOH Z 417 " =    3.303
peak=    3.490 closest distance to " CD  ARG A 159 " =    0.800
peak=    3.483 closest distance to " O   HOH Z 374 " =    2.755
peak=    3.481 closest distance to " OG  SER A  62 " =    3.079
peak=    3.478 closest distance to " O   HOH Z 139 " =    4.774
peak=    3.476 closest distance to " N   ASN A  39 " =    1.171
peak=    3.476 closest distance to " O   HOH Z 368 " =    2.849
peak=    3.470 closest distance to " O   HOH Z 336 " =    1.704
peak=    3.470 closest distance to " NE2 GLN A  11 " =    1.026
peak=    3.462 closest distance to " O   HOH Z  52 " =    1.528
peak=    3.460 closest distance to " CD  ARG A 138 " =    1.239
peak=    3.459 closest distance to " O   HOH Z 166 " =    1.784
peak=    3.456 closest distance to " O   HOH Z 156 " =    3.360
peak=    3.452 closest distance to " OG1 THR A 294 " =    2.504
peak=    3.449 closest distance to " O   HOH Z 155 " =    1.711
peak=    3.449 closest distance to " CG2AVAL A 121 " =    1.941
peak=    3.439 closest distance to " O   HOH Z 327 " =    2.646
peak=    3.438 closest distance to " O   HOH Z  78 " =    2.219
peak=    3.433 closest distance to " CD1 TRP A 274 " =    1.075
peak=    3.431 closest distance to " O   HOH Z 353 " =    1.472
peak=    3.430 closest distance to " O   VAL A 121 " =    0.961
peak=    3.426 closest distance to " CB  SER A  26 " =    0.973
peak=    3.425 closest distance to " CA  GLY A  23 " =    0.892
peak=    3.421 closest distance to " CB  VAL A 202 " =    1.412
peak=    3.421 closest distance to " O   ILE A 106 " =    1.776
peak=    3.420 closest distance to " O   HOH Z 245 " =    1.457
peak=    3.412 closest distance to " CG  LEU A 228 " =    1.330
peak=    3.412 closest distance to " O   HOH Z  99 " =    2.549
peak=    3.408 closest distance to " O   HOH Z  95 " =    1.643
peak=    3.407 closest distance to " CD1 TRP A 266 " =    1.298
peak=    3.397 closest distance to " CD ALYS A 290 " =    1.120
peak=    3.391 closest distance to " O   HOH Z 163 " =    1.884
peak=    3.391 closest distance to " CA  ASN A 127 " =    1.124
peak=    3.389 closest distance to " CG  MET A 185 " =    1.331
peak=    3.385 closest distance to " CD  ARG A  36 " =    1.096
peak=    3.384 closest distance to " O   SER A  87 " =    2.477
peak=    3.381 closest distance to " ND1 HIS A  81 " =    1.381
peak=    3.370 closest distance to " O   HOH Z 393 " =    3.803
peak=    3.368 closest distance to " O   HOH Z 193 " =    1.429
peak=    3.367 closest distance to " O   HOH Z 265 " =    1.989
peak=    3.366 closest distance to " O   HOH Z 374 " =    1.083
peak=    3.363 closest distance to " CB  GLN A 194 " =    0.822
peak=    3.361 closest distance to " O   GLY A  23 " =    2.500
peak=    3.357 closest distance to " O   HOH Z 104 " =    3.092
peak=    3.355 closest distance to " O   HOH Z  30 " =    1.631
peak=    3.354 closest distance to " O   HOH Z  66 " =    2.005
peak=    3.351 closest distance to " CB  ASN A 187 " =    1.130
peak=    3.348 closest distance to " O   HOH Z  35 " =    1.689
peak=    3.344 closest distance to " O   HOH Z 130 " =    1.171
peak=    3.344 closest distance to " N   TYR A 247 " =    1.432
peak=    3.344 closest distance to " CB  PRO A  54 " =    1.333
peak=    3.343 closest distance to " O   PHE A 155 " =    1.165
peak=    3.343 closest distance to " CD2 LEU A   5 " =    1.251
peak=    3.342 closest distance to " O   HOH Z 403 " =    1.944
peak=    3.341 closest distance to " NE  ARG A  24 " =    1.091
peak=    3.335 closest distance to " CB  MET A 105 " =    1.367
peak=    3.334 closest distance to " O   HOH Z 222 " =    2.845
peak=    3.329 closest distance to " O   ARG A 275 " =    0.740
peak=    3.328 closest distance to " CA  ILE A  33 " =    1.541
peak=    3.328 closest distance to " O   HOH Z 280 " =    2.814
peak=    3.327 closest distance to " CB  LEU A 261 " =    1.090
peak=    3.327 closest distance to " O   HOH Z 191 " =    1.473
peak=    3.325 closest distance to " CG2 VAL A 197 " =    1.386
peak=    3.322 closest distance to " O   HOH Z 225 " =    2.049
peak=    3.319 closest distance to " CA  GLY A  80 " =    1.224
peak=    3.318 closest distance to " O   HOH Z 149 " =    1.977
peak=    3.317 closest distance to " CE AMET A  47 " =    1.054
peak=    3.315 closest distance to " N   TYR A 116 " =    1.759
peak=    3.315 closest distance to " O   HOH Z 196 " =    2.419
peak=    3.314 closest distance to " CA  ALA A  51 " =    1.147
peak=    3.313 closest distance to " CA  GLN A 183 " =    1.903
peak=    3.305 closest distance to " O   HOH Z 162 " =    2.084
peak=    3.304 closest distance to " O   HOH Z 281 " =    4.169
peak=    3.301 closest distance to " CB  SER A  28 " =    1.139
peak=    3.301 closest distance to " NH1BARG A 145 " =    1.552
peak=    3.300 closest distance to " CG1 ILE A  49 " =    1.779
peak=    3.296 closest distance to " O   HOH Z 154 " =    2.456
peak=    3.296 closest distance to " O   HOH Z 189 " =    2.648
peak=    3.294 closest distance to " NH1 ARG A  56 " =    1.269
peak=    3.293 closest distance to " N   LYS A 166 " =    0.859
peak=    3.290 closest distance to " CA  SER A  12 " =    1.408
peak=    3.287 closest distance to " O   HOH Z   6 " =    2.318
peak=    3.284 closest distance to " CG2 VAL A  78 " =    1.043
peak=    3.281 closest distance to " O   HOH Z 142 " =    1.645
peak=    3.281 closest distance to " O   HOH Z 142 " =    1.784
peak=    3.277 closest distance to " CD  LYS A 289 " =    1.097
peak=    3.275 closest distance to " CA  THR A 294 " =    1.814
peak=    3.273 closest distance to " CG  GLU A 277 " =    3.120
peak=    3.269 closest distance to " CB  GLU A 152 " =    1.141
peak=    3.258 closest distance to " CD2 TRP A 179 " =    1.231
peak=    3.258 closest distance to " O   HOH Z 236 " =    1.766
peak=    3.253 closest distance to " CG2 THR A  42 " =    0.915
peak=    3.253 closest distance to " CB  GLU A 236 " =    1.211
peak=    3.252 closest distance to " CB  VAL A 265 " =    1.277
peak=    3.252 closest distance to " CB  SER A   3 " =    1.361
peak=    3.249 closest distance to " NE2 HIS A  86 " =    1.393
peak=    3.246 closest distance to " CD2 LEU A 255 " =    1.455
peak=    3.244 closest distance to " CB  TRP A 150 " =    1.029
peak=    3.238 closest distance to " OD1 ASN A 217 " =    1.825
peak=    3.237 closest distance to " O   HOH Z 189 " =    3.612
peak=    3.234 closest distance to " O   HOH Z 240 " =    2.311
peak=    3.233 closest distance to " N   CYS A 260 " =    0.792
peak=    3.231 closest distance to " O   HOH Z 403 " =    1.469
peak=    3.229 closest distance to " CA  MET A  40 " =    1.197
peak=    3.223 closest distance to " CA  ALA A 295 " =    1.095
peak=    3.221 closest distance to " CB  LEU A 228 " =    1.258
peak=    3.219 closest distance to " CA  ILE A 106 " =    0.802
peak=    3.219 closest distance to " CD  PRO A 280 " =    0.957
peak=    3.216 closest distance to " ND1 HIS A  81 " =    1.334
peak=    3.210 closest distance to " O   HOH Z 379 " =    1.756
peak=    3.208 closest distance to " O   THR A 264 " =    1.600
peak=    3.208 closest distance to " O   HOH Z 132 " =    2.433
peak=    3.207 closest distance to " O   HOH Z 316 " =    3.065
peak=    3.204 closest distance to " O   HOH Z 215 " =    2.362
peak=    3.203 closest distance to " O   HOH Z 192 " =    1.560
peak=    3.200 closest distance to " O   HOH Z 149 " =    1.400
peak=    3.200 closest distance to " O   HOH Z 414 " =    1.536
peak=    3.196 closest distance to " CG  GLN A 205 " =    1.376
peak=    3.194 closest distance to " O   HOH Z 282 " =    2.263
peak=    3.193 closest distance to " O   VAL A  72 " =    1.257
peak=    3.191 closest distance to " CA  ALA A   9 " =    1.170
peak=    3.189 closest distance to " OE1 GLN A  58 " =    3.276
peak=    3.184 closest distance to " O   HOH Z  54 " =    1.268
peak=    3.181 closest distance to " NE AARG A 275 " =    1.487
peak=    3.179 closest distance to " CB  ALA A 256 " =    1.165
peak=    3.168 closest distance to " O   HOH Z 370 " =    1.052
peak=    3.167 closest distance to " CA  ASP A 191 " =    0.806
peak=    3.163 closest distance to " O   HOH Z 172 " =    5.909
peak=    3.163 closest distance to " CB  ASN A 148 " =    1.349
peak=    3.161 closest distance to " O   HOH Z  66 " =    1.682
peak=    3.160 closest distance to " CB  PRO A 243 " =    1.146
peak=    3.160 closest distance to " O   HOH Z 427 " =    3.283
peak=    3.159 closest distance to " O   HOH Z 435 " =    2.277
peak=    3.157 closest distance to " CA  GLU A 152 " =    1.463
peak=    3.157 closest distance to " CD  ARG A  56 " =    1.295
peak=    3.155 closest distance to " O   HOH Z  89 " =    3.544
peak=    3.155 closest distance to " O   ALA A   1 " =    1.544
peak=    3.155 closest distance to " CB  ASN A 142 " =    1.139
peak=    3.153 closest distance to " O   HOH Z 243 " =    1.008
peak=    3.152 closest distance to " O   HOH Z 146 " =    2.042
peak=    3.151 closest distance to " OD2 ASP A 286 " =    2.464
peak=    3.150 closest distance to " CA  THR A 182 " =    0.907
peak=    3.149 closest distance to " CG  GLN A  11 " =    1.111
peak=    3.148 closest distance to " O   HOH Z 425 " =    3.232
peak=    3.136 closest distance to " CA  ASP A 149 " =    1.305
peak=    3.134 closest distance to " O   HOH Z 253 " =    1.294
peak=    3.131 closest distance to " CA  ASP A 132 " =    1.249
peak=    3.129 closest distance to " O   HOH Z 146 " =    1.673
peak=    3.123 closest distance to " CD2 LEU A 297 " =    0.914
peak=    3.121 closest distance to " O   HOH Z 223 " =    1.692
peak=    3.115 closest distance to " CE1 PHE A 208 " =    1.121
peak=    3.111 closest distance to " NH1 ARG A 269 " =    0.905
peak=    3.110 closest distance to " CB  CYS A 201 " =    1.179
peak=    3.109 closest distance to " N   ALA A 299 " =    0.976
peak=    3.106 closest distance to " CZ3 TRP A  92 " =    1.231
peak=    3.104 closest distance to " O   VAL A  72 " =    3.389
peak=    3.096 closest distance to " OG  SER A  97 " =    3.393
peak=    3.094 closest distance to " O   HOH Z 269 " =    3.528
peak=    3.094 closest distance to " CB  TYR A 169 " =    0.813
peak=    3.094 closest distance to " CG1 ILE A 120 " =    1.643
peak=    3.093 closest distance to " O   HOH Z 271 " =    1.310
peak=    3.091 closest distance to " CB  LYS A  76 " =    0.940
peak=    3.083 closest distance to " O   ALA A 292 " =    1.447
peak=    3.075 closest distance to " CA  LYS A 117 " =    1.250
peak=    3.073 closest distance to " CB  ARG A 156 " =    0.966
peak=    3.068 closest distance to " CA  GLN A 223 " =    0.805
peak=    3.063 closest distance to " CA  LEU A 101 " =    1.494
peak=    3.053 closest distance to " O   HOH Z 244 " =    1.670
peak=    3.052 closest distance to " O   HOH Z 408 " =    1.914
peak=    3.050 closest distance to " CA  VAL A  78 " =    1.199
peak=    3.042 closest distance to " O   HOH Z 353 " =    3.011
peak=    3.040 closest distance to " O   ALA A  71 " =    0.847
peak=    3.021 closest distance to " CG  MET A 185 " =    0.998

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 224         
Filter by distance & map next to the model:
   mapped sites are within: 0.621 - 4.777
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 222 from: 224
   mapped sites are within: 0.713 - 4.777

peak=   -4.772 closest distance to " O   HOH Z 166 " =    1.480
peak=   -4.483 closest distance to " C   ASN A 285 " =    2.525
peak=   -4.452 closest distance to " O   HOH Z  52 " =    2.122
peak=   -4.381 closest distance to " O   VAL A 121 " =    0.921
peak=   -4.337 closest distance to " O   HOH Z 151 " =    1.039
peak=   -4.294 closest distance to " O   HOH Z 426 " =    0.853
peak=   -4.294 closest distance to " CB  ALA A 291 " =    2.453
peak=   -4.257 closest distance to " CG  ARG A 138 " =    0.961
peak=   -4.233 closest distance to " OD1 ASN A 301 " =    0.824
peak=   -4.228 closest distance to " N   ARG A 275 " =    0.989
peak=   -4.223 closest distance to " CD1 PHE A  59 " =    1.924
peak=   -4.178 closest distance to " CG2BVAL A  41 " =    2.253
peak=   -4.150 closest distance to " CA  ASN A 127 " =    0.960
peak=   -4.127 closest distance to " CA  SER A 164 " =    1.912
peak=   -4.126 closest distance to " CA  ASP A 298 " =    1.142
peak=   -4.118 closest distance to " O   HOH Z  37 " =    1.386
peak=   -4.029 closest distance to " NH2 ARG A  66 " =    1.131
peak=   -4.002 closest distance to " O   HOH Z  13 " =    1.628
peak=   -3.996 closest distance to " O   HOH Z 400 " =    0.867
peak=   -3.990 closest distance to " O   HOH Z 274 " =    2.973
peak=   -3.981 closest distance to " O   HOH Z 184 " =    0.860
peak=   -3.961 closest distance to " O   HOH Z 132 " =    1.305
peak=   -3.953 closest distance to " O   HOH Z  30 " =    0.713
peak=   -3.943 closest distance to " CD  GLN A  77 " =    0.854
peak=   -3.905 closest distance to " O   HOH Z 401 " =    1.531
peak=   -3.904 closest distance to " SG BCYS A 201 " =    1.056
peak=   -3.890 closest distance to " CD  GLN A 223 " =    1.464
peak=   -3.885 closest distance to " CD  ARG A  14 " =    3.023
peak=   -3.842 closest distance to " O   HOH Z 113 " =    2.050
peak=   -3.822 closest distance to " CD2 LEU A 237 " =    2.505
peak=   -3.817 closest distance to " O   HOH Z 103 " =    2.137
peak=   -3.814 closest distance to " O   HOH Z  91 " =    1.987
peak=   -3.813 closest distance to " CB  ALA A  43 " =    2.710
peak=   -3.807 closest distance to " O   HOH Z 407 " =    1.154
peak=   -3.797 closest distance to " O   HOH Z 323 " =    0.977
peak=   -3.791 closest distance to " O   HOH Z 186 " =    1.673
peak=   -3.788 closest distance to " O   HOH Z 414 " =    2.068
peak=   -3.786 closest distance to " CA  GLY A 203 " =    2.381
peak=   -3.783 closest distance to " O   HOH Z 246 " =    0.914
peak=   -3.780 closest distance to " OH  TYR A 169 " =    0.996
peak=   -3.778 closest distance to " CD  GLN A  88 " =    0.932
peak=   -3.776 closest distance to " CA  TYR A  68 " =    2.658
peak=   -3.775 closest distance to " CD2 PHE A  61 " =    2.055
peak=   -3.755 closest distance to " O   GLY A 118 " =    2.181
peak=   -3.755 closest distance to " CG1 VAL A 112 " =    2.403
peak=   -3.750 closest distance to " CG  ASP A 231 " =    0.876
peak=   -3.748 closest distance to " N   SER A 134 " =    1.252
peak=   -3.746 closest distance to " OE1 GLN A  88 " =    1.173
peak=   -3.740 closest distance to " O   HOH Z 156 " =    1.281
peak=   -3.739 closest distance to " O   HOH Z  38 " =    1.183
peak=   -3.734 closest distance to " O   HOH Z 120 " =    0.842
peak=   -3.734 closest distance to " CD  LYS A 289 " =    2.346
peak=   -3.698 closest distance to " O   HOH Z 290 " =    1.055
peak=   -3.690 closest distance to " CD  GLU A 236 " =    0.984
peak=   -3.686 closest distance to " O   HOH Z   5 " =    1.694
peak=   -3.678 closest distance to " N   ALA A 226 " =    2.162
peak=   -3.665 closest distance to " O   HOH Z 423 " =    0.992
peak=   -3.661 closest distance to " CD2 PHE A  59 " =    2.403
peak=   -3.659 closest distance to " O   HOH Z 402 " =    1.234
peak=   -3.658 closest distance to " CG  PRO A 243 " =    1.610
peak=   -3.657 closest distance to " CD2 TRP A  85 " =    1.187
peak=   -3.655 closest distance to " CD  ARG A 138 " =    1.414
peak=   -3.653 closest distance to " CB  SER A 146 " =    2.085
peak=   -3.653 closest distance to " CD1 LEU A 228 " =    2.536
peak=   -3.649 closest distance to " O   HOH Z 210 " =    1.069
peak=   -3.646 closest distance to " CG  GLU A   2 " =    1.493
peak=   -3.644 closest distance to " CB  ALA A 161 " =    2.653
peak=   -3.632 closest distance to " N   GLN A  58 " =    1.601
peak=   -3.622 closest distance to " CG2 VAL A 296 " =    1.152
peak=   -3.622 closest distance to " CE  MET A 105 " =    2.190
peak=   -3.612 closest distance to " OD2 ASP A 298 " =    0.879
peak=   -3.611 closest distance to " CA  GLY A  23 " =    2.230
peak=   -3.609 closest distance to " N   THR A 235 " =    1.224
peak=   -3.605 closest distance to " OG1 THR A  82 " =    1.898
peak=   -3.603 closest distance to " O   HOH Z 411 " =    4.777
peak=   -3.590 closest distance to " O   HOH Z 388 " =    1.659
peak=   -3.576 closest distance to " O   HOH Z 124 " =    1.286
peak=   -3.565 closest distance to " OG1 THR A   4 " =    1.691
peak=   -3.564 closest distance to " O   HOH Z  71 " =    1.088
peak=   -3.561 closest distance to " O   HOH Z  60 " =    1.402
peak=   -3.557 closest distance to " O   HOH Z 351 " =    1.660
peak=   -3.556 closest distance to " CG  ARG A 269 " =    2.426
peak=   -3.546 closest distance to " O   HOH Z 234 " =    3.912
peak=   -3.529 closest distance to " OG  SER A  26 " =    1.514
peak=   -3.524 closest distance to " C   THR A 279 " =    1.108
peak=   -3.512 closest distance to " O   HOH Z 200 " =    1.393
peak=   -3.500 closest distance to " N   ASP A 272 " =    1.356
peak=   -3.498 closest distance to " CD1 TYR A 247 " =    2.265
peak=   -3.495 closest distance to " OG  SER A  97 " =    2.207
peak=   -3.493 closest distance to " CA  LEU A 143 " =    0.904
peak=   -3.491 closest distance to " O   HOH Z 275 " =    1.595
peak=   -3.490 closest distance to " O   HOH Z 198 " =    1.616
peak=   -3.486 closest distance to " ND2 ASN A  39 " =    1.288
peak=   -3.484 closest distance to " CE2 TYR A 293 " =    2.616
peak=   -3.483 closest distance to " CB  LEU A 167 " =    2.108
peak=   -3.480 closest distance to " CA  GLU A 277 " =    1.176
peak=   -3.477 closest distance to " O   HOH Z 222 " =    1.298
peak=   -3.474 closest distance to " CA  ALA A 137 " =    2.765
peak=   -3.473 closest distance to " O   HOH Z  93 " =    1.826
peak=   -3.467 closest distance to " N   THR A 264 " =    1.458
peak=   -3.454 closest distance to " ND2 ASN A  60 " =    1.585
peak=   -3.447 closest distance to " O   HOH Z 384 " =    1.730
peak=   -3.445 closest distance to " CD2 HIS A 115 " =    0.955
peak=   -3.437 closest distance to " O   ASP A 298 " =    1.338
peak=   -3.437 closest distance to " NE2 GLN A  58 " =    3.651
peak=   -3.431 closest distance to " O   HOH Z   7 " =    1.374
peak=   -3.431 closest distance to " O   HOH Z 295 " =    1.284
peak=   -3.429 closest distance to " O   SER A 135 " =    1.953
peak=   -3.427 closest distance to " OE2 GLU A 277 " =    2.808
peak=   -3.421 closest distance to " CG2 THR A 221 " =    2.452
peak=   -3.420 closest distance to " O   HOH Z  55 " =    2.488
peak=   -3.420 closest distance to " O   VAL A 174 " =    1.937
peak=   -3.419 closest distance to " O   HOH Z  17 " =    1.322
peak=   -3.415 closest distance to " O   HOH Z  39 " =    1.893
peak=   -3.409 closest distance to " O   HOH Z 185 " =    2.451
peak=   -3.408 closest distance to " O   HOH Z  49 " =    0.750
peak=   -3.403 closest distance to " CA  VAL A 197 " =    1.028
peak=   -3.398 closest distance to " CB  SER A 271 " =    2.287
peak=   -3.396 closest distance to " CG  TRP A 266 " =    2.084
peak=   -3.394 closest distance to " OG ASER A 134 " =    1.229
peak=   -3.393 closest distance to " O   THR A  18 " =    1.611
peak=   -3.392 closest distance to " O   HOH Z 252 " =    1.131
peak=   -3.392 closest distance to " OD2 ASP A 171 " =    1.809
peak=   -3.388 closest distance to " O   HOH Z  73 " =    2.251
peak=   -3.381 closest distance to " O   HOH Z 421 " =    3.263
peak=   -3.379 closest distance to " O   HOH Z 109 " =    3.498
peak=   -3.377 closest distance to " O   HOH Z  19 " =    2.270
peak=   -3.374 closest distance to " O   HOH Z 174 " =    2.089
peak=   -3.373 closest distance to " O   TYR A  15 " =    1.515
peak=   -3.369 closest distance to " OD1 ASN A 148 " =    1.361
peak=   -3.366 closest distance to " O   HOH Z  15 " =    1.585
peak=   -3.365 closest distance to " CG  ASP A  50 " =    2.175
peak=   -3.361 closest distance to " CD2 LEU A 237 " =    2.756
peak=   -3.359 closest distance to " O   HOH Z 418 " =    1.493
peak=   -3.359 closest distance to " CG1 VAL A 296 " =    1.298
peak=   -3.357 closest distance to " N   GLY A  17 " =    1.663
peak=   -3.355 closest distance to " O   ALA A  34 " =    2.052
peak=   -3.353 closest distance to " O   HOH Z  92 " =    1.227
peak=   -3.352 closest distance to " N   SER A   3 " =    2.559
peak=   -3.347 closest distance to " O   HOH Z 369 " =    2.315
peak=   -3.347 closest distance to " N   GLU A   2 " =    1.169
peak=   -3.340 closest distance to " C   ALA A 165 " =    2.068
peak=   -3.338 closest distance to " O   HOH Z 377 " =    2.062
peak=   -3.331 closest distance to " OG  SER A  87 " =    1.635
peak=   -3.324 closest distance to " O   HOH Z 166 " =    2.574
peak=   -3.318 closest distance to " O   HOH Z 314 " =    0.941
peak=   -3.318 closest distance to " O   HOH Z 407 " =    1.694
peak=   -3.314 closest distance to " CA  SER A 276 " =    1.398
peak=   -3.307 closest distance to " CD  GLN A  73 " =    0.770
peak=   -3.307 closest distance to " CG2 ILE A  20 " =    2.987
peak=   -3.307 closest distance to " O   HOH Z 430 " =    1.383
peak=   -3.303 closest distance to " O   HOH Z 427 " =    1.690
peak=   -3.300 closest distance to " O   HOH Z 272 " =    0.856
peak=   -3.296 closest distance to " O   PRO A 198 " =    1.309
peak=   -3.286 closest distance to " O   HOH Z 119 " =    2.765
peak=   -3.285 closest distance to " O   HOH Z 183 " =    1.431
peak=   -3.280 closest distance to " NH1 ARG A 195 " =    0.997
peak=   -3.274 closest distance to " O  BHOH Z  74 " =    1.681
peak=   -3.270 closest distance to " CD1 ILE A 151 " =    2.274
peak=   -3.269 closest distance to " CB  ALA A  10 " =    2.040
peak=   -3.269 closest distance to " O   HOH Z  33 " =    0.734
peak=   -3.267 closest distance to " O   HOH Z   5 " =    1.773
peak=   -3.261 closest distance to " N   GLY A 262 " =    2.128
peak=   -3.259 closest distance to " ND2BASN A 224 " =    2.167
peak=   -3.254 closest distance to " O   HOH Z 120 " =    0.827
peak=   -3.244 closest distance to " O   HOH Z 126 " =    1.952
peak=   -3.244 closest distance to " OD2 ASP A 171 " =    2.333
peak=   -3.241 closest distance to " O   HOH Z  43 " =    1.704
peak=   -3.240 closest distance to " CD  GLN A 223 " =    0.789
peak=   -3.238 closest distance to " NE2 GLN A  88 " =    0.889
peak=   -3.236 closest distance to " O   HOH Z  56 " =    1.500
peak=   -3.230 closest distance to " CG2 ILE A  49 " =    2.702
peak=   -3.226 closest distance to " CB  ALA A 291 " =    2.403
peak=   -3.215 closest distance to " O   HOH Z 174 " =    1.159
peak=   -3.213 closest distance to " O   HOH Z  18 " =    0.893
peak=   -3.212 closest distance to " O   ASN A 301 " =    0.923
peak=   -3.207 closest distance to " ND2 ASN A  60 " =    1.857
peak=   -3.202 closest distance to " CG2AVAL A  41 " =    2.727
peak=   -3.201 closest distance to " O   HOH Z 396 " =    1.674
peak=   -3.195 closest distance to " CG  ARG A 219 " =    2.389
peak=   -3.195 closest distance to " O   HOH Z 308 " =    1.405
peak=   -3.195 closest distance to " O   ALA A   1 " =    2.210
peak=   -3.193 closest distance to " CB  PRO A 163 " =    2.862
peak=   -3.189 closest distance to " O   HOH Z 111 " =    1.187
peak=   -3.189 closest distance to " O   HOH Z 306 " =    3.104
peak=   -3.185 closest distance to " OD2 ASP A 231 " =    1.694
peak=   -3.182 closest distance to " O   HOH Z 105 " =    2.138
peak=   -3.182 closest distance to " O   HOH Z 422 " =    1.092
peak=   -3.181 closest distance to " NE  ARG A 156 " =    1.930
peak=   -3.176 closest distance to " NE2 GLN A 278 " =    2.591
peak=   -3.173 closest distance to " O   HOH Z  98 " =    1.993
peak=   -3.171 closest distance to " NH1BARG A 190 " =    2.295
peak=   -3.169 closest distance to " O   HOH Z  22 " =    2.250
peak=   -3.160 closest distance to " CD2 TYR A 293 " =    1.806
peak=   -3.159 closest distance to " O   ASP A 298 " =    0.945
peak=   -3.152 closest distance to " O   HOH Z 435 " =    1.239
peak=   -3.150 closest distance to " CD2 LEU A 237 " =    2.440
peak=   -3.150 closest distance to " CG1 VAL A  78 " =    2.296
peak=   -3.146 closest distance to " OD1 ASP A 298 " =    1.064
peak=   -3.144 closest distance to " O   HOH Z  40 " =    3.267
peak=   -3.142 closest distance to " N   ALA A  43 " =    2.608
peak=   -3.142 closest distance to " O   HOH Z 231 " =    1.198
peak=   -3.137 closest distance to " C   ALA A 158 " =    1.226
peak=   -3.136 closest distance to " OE1 GLN A 223 " =    2.009
peak=   -3.121 closest distance to " O   HOH Z 311 " =    3.285
peak=   -3.121 closest distance to " O   HOH Z 137 " =    1.572
peak=   -3.111 closest distance to " O   HOH Z 147 " =    2.138
peak=   -3.099 closest distance to " CA  GLY A 241 " =    3.363
peak=   -3.099 closest distance to " O   HOH Z 380 " =    3.904
peak=   -3.095 closest distance to " O   HOH Z 198 " =    2.499
peak=   -3.090 closest distance to " CB  ALA A 291 " =    2.206
peak=   -3.087 closest distance to " N   ILE A 120 " =    1.211
peak=   -3.075 closest distance to " CD1 TYR A 247 " =    2.137
peak=   -3.068 closest distance to " CG  GLU A  53 " =    1.414
peak=   -3.068 closest distance to " CG  TYR A 169 " =    2.289
peak=   -3.063 closest distance to " OH  TYR A 172 " =    1.695
peak=   -3.062 closest distance to " O   HOH Z 263 " =    3.471
peak=   -3.061 closest distance to " O   HOH Z  64 " =    1.894
peak=   -3.049 closest distance to " O   HOH Z 105 " =    3.129
peak=   -3.044 closest distance to " O   TRP A  92 " =    2.034
peak=   -3.036 closest distance to " CH2 TRP A 150 " =    1.187
peak=   -3.026 closest distance to " O   GLN A  94 " =    2.295

================= 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    :  0.5011 0.4860   6.303898e+00   6.285568e+00
   1_bss:  0.4941 0.4783   6.300217e+00   6.280962e+00
   1_xyz:  0.4334 0.4472   6.230050e+00   6.248738e+00
   1_adp:  0.3945 0.4354   6.178520e+00   6.237342e+00
   1_occ:  0.3940 0.4347   6.177598e+00   6.237248e+00
   2_bss:  0.3920 0.4309   6.179579e+00   6.237328e+00
   2_xyz:  0.3374 0.4081   6.086967e+00   6.196487e+00
   2_adp:  0.3288 0.4001   6.071619e+00   6.185013e+00
   2_occ:  0.3286 0.4005   6.071670e+00   6.185316e+00
   3_bss:  0.3291 0.3988   6.072305e+00   6.186019e+00
   3_xyz:  0.2605 0.3179   5.865969e+00   6.016577e+00
   3_adp:  0.2334 0.2984   5.791001e+00   5.963068e+00
   3_occ:  0.2332 0.2981   5.790345e+00   5.962292e+00
   4_bss:  0.2325 0.2974   5.789424e+00   5.960405e+00
   4_xyz:  0.1873 0.2381   5.580830e+00   5.771662e+00
   4_adp:  0.1721 0.2202   5.509616e+00   5.703928e+00
   4_occ:  0.1718 0.2201   5.509238e+00   5.704230e+00
   5_bss:  0.1719 0.2204   5.511458e+00   5.705153e+00
   5_xyz:  0.1432 0.1917   5.357127e+00   5.571886e+00
   5_adp:  0.1366 0.1868   5.324533e+00   5.545669e+00
   5_occ:  0.1366 0.1867   5.324052e+00   5.545271e+00
   5_bss:  0.1370 0.1870   5.325671e+00   5.545636e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   6.742  11.478   6.433   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.742  11.478   6.433   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.742  11.478   6.433   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.742  11.478   6.433   0.000   0.000   0.000
   2_bss:  0.292  35.246   3.108   6.544   3.604   0.000   0.000   0.000
   2_xyz:  0.292  35.246   3.108   6.544   3.604   0.000   0.000   0.000
   2_adp:  0.292  35.246   3.108   6.544   3.604   0.000   0.000   0.000
   2_occ:  0.292  35.246   3.108   6.544   3.604   0.000   0.000   0.000
   3_bss:  0.307  52.705   2.425   5.081   2.801   0.000   0.000   0.000
   3_xyz:  0.307  52.705   2.425   5.081   2.801   0.000   0.000   0.000
   3_adp:  0.307  52.705   2.425   5.081   2.801   0.000   0.000   0.000
   3_occ:  0.307  52.705   2.425   5.081   2.801   0.000   0.000   0.000
   4_bss:  0.302  58.214   1.620   3.385   1.842   0.000   0.000   0.000
   4_xyz:  0.302  58.214   1.620   3.385   1.842   0.000   0.000   0.000
   4_adp:  0.302  58.214   1.620   3.385   1.842   0.000   0.000   0.000
   4_occ:  0.302  58.214   1.620   3.385   1.842   0.000   0.000   0.000
   5_bss:  0.329  65.282   1.028   2.322   1.682   0.000   0.000   0.000
   5_xyz:  0.329  65.282   1.028   2.322   1.682   0.000   0.000   0.000
   5_adp:  0.329  65.282   1.028   2.322   1.682   0.000   0.000   0.000
   5_occ:  0.329  65.282   1.028   2.322   1.682   0.000   0.000   0.000
   5_bss:  0.329  66.590  -0.568   0.446   0.122   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.964 0.3815  0.4448    76205.521
   1_bss:  61.171 0.3771  0.5504    74055.871
   1_xyz:  54.015 0.4688  0.6762    61894.617
   1_adp:  51.448 0.5013  0.7879    57454.306
   1_occ:  51.290 0.5033  0.7910    57398.475
   2_bss:  51.026 0.5066  0.7033    57141.141
   2_xyz:  47.191 0.5539  0.7696    49601.054
   2_adp:  45.567 0.5743  0.7923    47264.537
   2_occ:  45.600 0.5739  0.7916    47338.634
   3_bss:  45.434 0.5759  0.7690    47082.161
   3_xyz:  34.152 0.7098  0.9163    27810.585
   3_adp:  31.408 0.7411  0.9315    24169.071
   3_occ:  31.381 0.7415  0.9315    24129.351
   4_bss:  31.271 0.7425  0.8964    23961.312
   4_xyz:  23.797 0.8232  0.9624    14768.392
   4_adp:  21.648 0.8454  0.9706    12713.935
   4_occ:  21.649 0.8454  0.9705    12720.875
   5_bss:  21.644 0.8455  0.9508    12744.739
   5_xyz:  18.268 0.8777  0.9726     9388.145
   5_adp:  17.564 0.8846  0.9724     8957.863
   5_occ:  17.553 0.8848  0.9724     8954.200
   5_bss:  17.555 0.8847  0.9602     8967.257
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4267e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4267e+01
   1_xyz:   1.793  0.014  0.111 18.237  0.007  4.124   1.5750e-01
   1_adp:   1.793  0.014  0.111 18.237  0.007  4.124   1.5750e-01
   1_occ:   1.793  0.014  0.111 18.237  0.007  4.124   1.5750e-01
   2_bss:   1.793  0.014  0.111 18.237  0.007  4.124   1.5750e-01
   2_xyz:   1.273  0.009  0.082 16.796  0.005  4.111   9.5438e-02
   2_adp:   1.273  0.009  0.082 16.796  0.005  4.111   9.5438e-02
   2_occ:   1.273  0.009  0.082 16.796  0.005  4.111   9.5438e-02
   3_bss:   1.273  0.009  0.082 16.796  0.005  4.111   9.5438e-02
   3_xyz:   1.442  0.012  0.104 16.338  0.005  4.116   1.3016e-01
   3_adp:   1.442  0.012  0.104 16.338  0.005  4.116   1.3016e-01
   3_occ:   1.442  0.012  0.104 16.338  0.005  4.116   1.3016e-01
   4_bss:   1.442  0.012  0.104 16.338  0.005  4.116   1.3016e-01
   4_xyz:   1.144  0.009  0.080 15.723  0.004  4.113   7.7914e-02
   4_adp:   1.144  0.009  0.080 15.723  0.004  4.113   7.7914e-02
   4_occ:   1.144  0.009  0.080 15.723  0.004  4.113   7.7914e-02
   5_bss:   1.144  0.009  0.080 15.723  0.004  4.113   7.7914e-02
   5_xyz:   1.156  0.009  0.088 15.644  0.004  4.124   7.7637e-02
   5_adp:   1.156  0.009  0.088 15.644  0.004  4.124   7.7637e-02
   5_occ:   1.156  0.009  0.088 15.644  0.004  4.124   7.7637e-02
   5_bss:   1.156  0.009  0.088 15.644  0.004  4.124   7.7637e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.195   7.0334e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.195   7.0334e+00
   1_xyz:  15.898  0.127  0.531 87.812  0.053  2.141   1.0782e-01
   1_adp:  15.898  0.127  0.531 87.812  0.053  2.141   1.0782e-01
   1_occ:  15.898  0.127  0.531 87.812  0.053  2.141   1.0782e-01
   2_bss:  15.898  0.127  0.531 87.812  0.053  2.141   1.0782e-01
   2_xyz:   8.628  0.072  0.280 82.721  0.036  1.979   5.9728e-02
   2_adp:   8.628  0.072  0.280 82.721  0.036  1.979   5.9728e-02
   2_occ:   8.628  0.072  0.280 82.721  0.036  1.979   5.9728e-02
   3_bss:   8.628  0.072  0.280 82.721  0.036  1.979   5.9728e-02
   3_xyz:   8.203  0.066  0.382 77.748  0.041  1.977   2.1975e-01
   3_adp:   8.203  0.066  0.382 77.748  0.041  1.977   2.1975e-01
   3_occ:   8.203  0.066  0.382 77.748  0.041  1.977   2.1975e-01
   4_bss:   8.203  0.066  0.382 77.748  0.041  1.977   2.1975e-01
   4_xyz:   7.676  0.059  0.320 86.559  0.045  2.250   5.6999e-02
   4_adp:   7.676  0.059  0.320 86.559  0.045  2.250   5.6999e-02
   4_occ:   7.676  0.059  0.320 86.559  0.045  2.250   5.6999e-02
   5_bss:   7.676  0.059  0.320 86.559  0.045  2.250   5.6999e-02
   5_xyz:   8.519  0.054  0.521 84.681  0.033  2.215   5.0712e-02
   5_adp:   8.519  0.054  0.521 84.681  0.033  2.215   5.0712e-02
   5_occ:   8.519  0.054  0.521 84.681  0.033  2.215   5.0712e-02
   5_bss:   8.519  0.054  0.521 84.681  0.033  2.215   5.0712e-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: 109.60   0.00  14.94  69.46   0.00  13.01 109.60   0.00  25.44
   1_occ: 109.60   0.00  14.94  69.46   0.00  13.01 109.60   0.00  25.44
   2_bss: 109.60   0.00  14.94  69.46   0.00  13.01 109.60   0.00  25.44
   2_xyz: 109.60   0.00  14.94  69.46   0.00  13.01 109.60   0.00  25.44
   2_adp: 109.86   0.00  14.41  68.03   0.00  12.12 109.86   0.00  26.87
   2_occ: 109.86   0.00  14.41  68.03   0.00  12.12 109.86   0.00  26.87
   3_bss: 109.86   0.00  14.41  68.03   0.00  12.12 109.86   0.00  26.87
   3_xyz: 109.86   0.00  14.41  68.03   0.00  12.12 109.86   0.00  26.87
   3_adp: 106.82   0.00  15.14  76.29   0.00  11.33 106.82   0.00  35.89
   3_occ: 106.82   0.00  15.14  76.29   0.00  11.33 106.82   0.00  35.89
   4_bss: 106.82   0.00  15.14  76.29   0.00  11.33 106.82   0.00  35.89
   4_xyz: 106.82   0.00  15.14  76.29   0.00  11.33 106.82   0.00  35.89
   4_adp: 103.72   0.00  15.05  82.72   0.00  10.51 103.72   2.03  39.75
   4_occ: 103.72   0.00  15.05  82.72   0.00  10.51 103.72   2.03  39.75
   5_bss: 103.72   0.00  15.05  82.72   0.00  10.51 103.72   2.03  39.75
   5_xyz: 103.72   0.00  15.05  82.72   0.00  10.51 103.72   2.03  39.75
   5_adp: 100.05   0.00  14.95  88.63   0.00  10.15 100.05   2.53  41.11
   5_occ: 100.05   0.00  14.95  88.63   0.00  10.15 100.05   2.53  41.11
   5_bss: 101.36   1.31  16.26  89.94   1.31  11.46 101.36   3.84  42.42
------------------------------------------------------------------------
 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:    1.096    0.022    0.416
   1_adp:    1.096    0.022    0.416
   1_occ:    1.096    0.022    0.416
   2_bss:    1.096    0.022    0.416
   2_xyz:    1.675    0.020    0.561
   2_adp:    1.675    0.020    0.561
   2_occ:    1.675    0.020    0.561
   3_bss:    1.675    0.020    0.561
   3_xyz:    1.861    0.035    0.777
   3_adp:    1.861    0.035    0.777
   3_occ:    1.861    0.035    0.777
   4_bss:    1.861    0.035    0.777
   4_xyz:    1.917    0.073    0.863
   4_adp:    1.917    0.073    0.863
   4_occ:    1.917    0.073    0.863
   5_bss:    1.917    0.073    0.863
   5_xyz:    2.151    0.061    0.918
   5_adp:    2.151    0.061    0.918
   5_occ:    2.151    0.061    0.918
   5_bss:    2.151    0.061    0.918
------------------------------------------------------------------------

CPU time actual refinement: 349.30


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/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_1081/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1081/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 349.15 
  Macro-tasks:
    bulk solvent and scale       = 44.79  
    individual site refinement   = 139.42 
    weights calculation          = 32.76  
    collect and process          = 6.49   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 223.59 
  Micro-tasks:
    mask                            = 3.10   
    f_calc                          = 108.63 
    alpha_beta                      = 8.52   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 117.58 
    fmodel                         = 7.38   
    r_factors                      = 0.29   
    phase_errors                   = 10.05  
    foms                           = 0.26   
    TOTAL for micro-tasks          = 256.97 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.958 micro seconds
Total CPU time: 6.04 minutes
from_scatterers_fft:    646 calls, 108.38 s
gradients_fft:          591 calls, 104.93 s

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

# Date 2008-01-16 Time 03:08:57 PST -0800 (1200481737.50 s)
Start R-work = 0.5011, R-free = 0.4860 (no bulk solvent and anisotropic scale)
Final R-work = 0.1522, R-free = 0.2025 (no bulk solvent and anisotropic scale)

Start R-work = 0.4941, R-free = 0.4783
Final R-work = 0.1370, R-free = 0.1870