# Date 2008-01-16 Time 02:43:47 PST -0800 (1200480227.41 s)
#phil __OFF__

Command line arguments: "../951.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 2792
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 951

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.8686, 86.39, 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: (70.9525, 47.8686, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1028 2.00123
Completeness in resolution range: 0.959916
Completeness with d_max=infinity: 0.956915

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1028
                             d_min =   2.0012

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1028 2.00123
Completeness in resolution range: 0.959916
Completeness with d_max=infinity: 0.956915

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1032 -  4.2818 [2137/2165]  1925   212   9.9%
  bin  2:  4.2818 -  3.4115 [2055/2074]  1847   208  10.1%
  bin  3:  3.4115 -  2.9841 [2039/2059]  1836   203  10.0%
  bin  4:  2.9841 -  2.7129 [2016/2041]  1818   198   9.8%
  bin  5:  2.7129 -  2.5194 [2010/2029]  1806   204  10.1%
  bin  6:  2.5194 -  2.3715 [1971/2016]  1778   193   9.8%
  bin  7:  2.3715 -  2.2531 [1976/2010]  1776   200  10.1%
  bin  8:  2.2531 -  2.1553 [1989/2024]  1786   203  10.2%
  bin  9:  2.1553 -  2.0726 [1975/2004]  1785   190   9.6%
  bin 10:  2.0726 -  2.0012 [1421/1985]  1273   148  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/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:
        1.59 -     2.25: 7
        2.25 -     2.92: 1432
        2.92 -     3.58: 4407
        3.58 -     4.24: 9046
        4.24 -     4.90: 13004
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.592 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.847 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.972 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.978 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 27891 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_951/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/model_refine_001.geo

CPU time processing inputs: 9.08


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 47.8686 86.39 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: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4789   r_free= 0.4600   ksol= 0.00   Bsol= 0.00   scale= 0.784    |
|                                                                             |
| 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:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.280878                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1032 -  4.7756 0.99   1386  154 0.3915 0.3837      6.5865      6.5408|
|  2:  4.7756 -  3.8106 0.99   1349  147 0.3930 0.4276      6.7897      6.8663|
|  3:  3.8106 -  3.3348 0.99   1313  153 0.4444 0.3798      6.6969      6.6176|
|  4:  3.3348 -  3.0326 0.99   1309  139 0.4662 0.4058      6.5327      6.4396|
|  5:  3.0326 -  2.8167 0.99   1293  144 0.5170 0.4994      6.3848      6.4225|
|  6:  2.8167 -  2.6516 0.98   1292  143 0.5113 0.5005      6.2846         6.2|
|  7:  2.6516 -  2.5194 0.99   1290  145 0.4960 0.4674      6.2391      6.1584|
|  8:  2.5194 -  2.4102 0.98   1276  144 0.5178 0.4655      6.1802      6.1378|
|  9:  2.4102 -  2.3178 0.98   1285  138 0.5302 0.5478      6.1213      6.1722|
| 10:  2.3178 -  2.2381 0.97   1260  142 0.5246 0.5340      6.1097      6.1492|
| 11:  2.2381 -  2.1683 0.99   1261  142 0.5285 0.4750      6.0341       6.042|
| 12:  2.1683 -  2.1065 0.98   1268  137 0.5281 0.5275      5.9911      6.0107|
| 13:  2.1065 -  2.0512 0.97   1254  142 0.5272 0.5072      5.8834      5.8484|
| 14:  2.0512 -  2.0012 0.62    794   89 0.5393 0.5424      5.8466      5.7678|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1032 -  4.7756  1386   154  0.69  35.40   0.79     0.71      74553.77|
|  2:  4.7756 -  3.8106  1349   147  0.71  34.56   0.88     0.75     101452.43|
|  3:  3.8106 -  3.3348  1313   153  0.62  42.04   0.81     0.71     106186.37|
|  4:  3.3348 -  3.0326  1309   139  0.54  48.35   0.80     0.62      91994.72|
|  5:  3.0326 -  2.8167  1293   144  0.46  54.84   0.73     0.54      75370.79|
|  6:  2.8167 -  2.6516  1292   143  0.46  55.45   0.72     0.52      64131.68|
|  7:  2.6516 -  2.5194  1290   145  0.45  56.14   0.74     0.50      58438.55|
|  8:  2.5194 -  2.4102  1276   144  0.39  60.55   0.72     0.46      57408.41|
|  9:  2.4102 -  2.3178  1285   138  0.34  64.90   0.70     0.39      55644.47|
| 10:  2.3178 -  2.2381  1260   142  0.32  66.28   0.74     0.37      52751.93|
| 11:  2.2381 -  2.1683  1261   142  0.32  66.04   0.74     0.38      47054.35|
| 12:  2.1683 -  2.1065  1268   137  0.33  65.39   0.76     0.40      43139.65|
| 13:  2.1065 -  2.0512  1254   142  0.31  66.99   0.71     0.38      37384.32|
| 14:  2.0512 -  2.0012   794    89  0.29  68.58   0.71     0.33      31997.10|
|alpha:            min =        0.33 max =            0.75 mean =         0.51|
|beta:             min =    31997.10 max =       106186.37 mean =     65415.71|
|figures of merit: min =        0.00 max =            1.00 mean =         0.45|
|phase err.(work): min =        0.00 max =           89.96 mean =        55.47|
|phase err.(test): min =        0.00 max =           89.75 mean =        55.53|
|-----------------------------------------------------------------------------|

============================== 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 = 13.209980             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 79.888   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.171134              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.939   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       24 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      158 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      684 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1482 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2579 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3835 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5015 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6498 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7602 |
|-----------------------------------------------------------------------------|
|-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 |       54.394 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       1.747 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    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 = 12.255)------------------------------------------|
|    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: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4843   r_free= 0.4687   ksol= 0.00   Bsol= 0.00   scale= 0.756    |
|                                                                             |
| 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:   0.75 A                  |
| x-ray target function (ml) for work reflections: 6.282583                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4713   r_free= 0.4521   ksol= 0.30   Bsol= 20.00   scale= 0.976   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.78,11.70,7.13,0.00,0.00,0.00); trace/3= 8.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.275208                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.485942             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.407   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.068937              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.493   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4713      final r-factor (work) = 0.3890          |
| start r-factor (free) = 0.4521      final r-factor (free) = 0.4039          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 93.6096 = 12.49 * 0.50 * 6.2816 + 1.00 * 54.3936                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.7753 = 12.49 * 0.50 * 6.1883 + 1.00 * 0.1419                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3890      final r-factor (work) = 0.3420          |
| start r-factor (free) = 0.4039      final r-factor (free) = 0.3817          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.6297 = 1.07 * 1.00 * 6.1883 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5419 = 1.07 * 1.00 * 6.1037 + 1.00 * 0.0174                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.12  13.26    None  None   None       |
|    all(noH): 2823   0      0.00    111.12  13.26    None  None   None       |
|    Sol.    : 438    0      0.00    111.12  26.93    None  None   None       |
|    Mac.    : 2385   0      0.00    78.64   10.75    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 -  11.112: 1573   |   5:    55.558 -  66.670:   23        |
|      1:    11.112 -  22.223:  712   |   6:    66.670 -  77.782:    9        |
|      2:    22.223 -  33.335:  324   |   7:    77.782 -  88.893:    3        |
|      3:    33.335 -  44.447:  113   |   8:    88.893 - 100.005:    1        |
|      4:    44.447 -  55.558:   63   |   9:   100.005 - 111.116:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3420 r_free = 0.3817             target_work(ml) = 6.081         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3415 r_free = 0.3811             target_work(ml) = 6.079         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3415   r_free= 0.3811   ksol= 0.30   Bsol= 20.00   scale= 1.078   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.78,11.70,7.13,0.00,0.00,0.00); trace/3= 8.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.079417                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3390   r_free= 0.3772   ksol= 0.32   Bsol= 50.00   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.80,7.74,4.50,0.00,0.00,0.00); trace/3= 5.34                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.080537                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.173088              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.968   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.478275              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 123.417  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3390      final r-factor (work) = 0.2776          |
| start r-factor (free) = 0.3772      final r-factor (free) = 0.3307          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.9157 = 5.17 * 0.50 * 6.0985 + 1.00 * 0.1416                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.5342 = 5.17 * 0.50 * 5.9753 + 1.00 * 0.0789                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2776      final r-factor (work) = 0.2642          |
| start r-factor (free) = 0.3307      final r-factor (free) = 0.3192          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8787 = 0.48 * 1.00 * 5.9753 + 1.00 * 0.0208                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8413 = 0.48 * 1.00 * 5.9011 + 1.00 * 0.0189                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.42  13.03    None  None   None       |
|    all(noH): 2823   0      0.00    110.42  13.03    None  None   None       |
|    Sol.    : 438    0      0.00    110.42  29.87    None  None   None       |
|    Mac.    : 2385   0      0.00    79.55   9.94     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 -  11.042: 1654   |   5:    55.210 -  66.253:   24        |
|      1:    11.042 -  22.084:  673   |   6:    66.253 -  77.295:    7        |
|      2:    22.084 -  33.126:  266   |   7:    77.295 -  88.337:    2        |
|      3:    33.126 -  44.168:  128   |   8:    88.337 -  99.379:    0        |
|      4:    44.168 -  55.210:   67   |   9:    99.379 - 110.421:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2642 r_free = 0.3192             target_work(ml) = 5.890         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2640 r_free = 0.3192             target_work(ml) = 5.890         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2640   r_free= 0.3192   ksol= 0.32   Bsol= 50.00   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.80,7.74,4.50,0.00,0.00,0.00); trace/3= 5.34                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.889749                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2635   r_free= 0.3184   ksol= 0.31   Bsol= 50.00   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.51,5.25,3.28,0.00,0.00,0.00); trace/3= 3.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.890816                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.537062              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.952  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.876571              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 96.034   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2635      final r-factor (work) = 0.1857          |
| start r-factor (free) = 0.3184      final r-factor (free) = 0.2314          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.3209 = 7.54 * 0.50 * 5.9020 + 1.00 * 0.0789                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.7684 = 7.54 * 0.50 * 5.7509 + 1.00 * 0.0958                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1857      final r-factor (work) = 0.1625          |
| start r-factor (free) = 0.2314      final r-factor (free) = 0.2090          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0633 = 0.88 * 1.00 * 5.7509 + 1.00 * 0.0222                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8338 = 0.88 * 1.00 * 5.4981 + 1.00 * 0.0143                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.80  13.80    None  None   None       |
|    all(noH): 2823   0      0.00    103.80  13.80    None  None   None       |
|    Sol.    : 438    0      0.00    103.80  37.88    None  None   None       |
|    Mac.    : 2385   0      0.00    90.09   9.38     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 -  10.380: 1707   |   5:    51.900 -  62.279:   83        |
|      1:    10.380 -  20.760:  575   |   6:    62.279 -  72.659:   27        |
|      2:    20.760 -  31.140:  174   |   7:    72.659 -  83.039:   12        |
|      3:    31.140 -  41.520:  125   |   8:    83.039 -  93.419:    3        |
|      4:    41.520 -  51.900:  115   |   9:    93.419 - 103.799:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1625 r_free = 0.2090             target_work(ml) = 5.455         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1623 r_free = 0.2093             target_work(ml) = 5.455         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1623   r_free= 0.2093   ksol= 0.31   Bsol= 50.00   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.51,5.25,3.28,0.00,0.00,0.00); trace/3= 3.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.455185                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1613   r_free= 0.2085   ksol= 0.32   Bsol= 62.23   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.79,3.25,2.77,0.00,0.00,0.00); trace/3= 2.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.453689                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.051542              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.408  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.513636              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.735  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1613      final r-factor (work) = 0.1421          |
| start r-factor (free) = 0.2085      final r-factor (free) = 0.1868          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.7402 = 2.05 * 0.50 * 5.5026 + 1.00 * 0.0958                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.5983 = 2.05 * 0.50 * 5.3987 + 1.00 * 0.0605                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1421      final r-factor (work) = 0.1376          |
| start r-factor (free) = 0.1868      final r-factor (free) = 0.1825          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7872 = 0.51 * 1.00 * 5.3987 + 1.00 * 0.0143                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7500 = 0.51 * 1.00 * 5.3279 + 1.00 * 0.0134                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.68   13.67    None  None   None       |
|    all(noH): 2823   0      0.00    98.68   13.67    None  None   None       |
|    Sol.    : 438    0      1.24    98.68   38.56    None  None   None       |
|    Mac.    : 2385   0      0.00    92.13   9.10     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.868: 1711   |   5:    49.341 -  59.209:   86        |
|      1:     9.868 -  19.736:  570   |   6:    59.209 -  69.077:   49        |
|      2:    19.736 -  29.604:  157   |   7:    69.077 -  78.945:   12        |
|      3:    29.604 -  39.472:  124   |   8:    78.945 -  88.813:    7        |
|      4:    39.472 -  49.341:  104   |   9:    88.813 -  98.681:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1376 r_free = 0.1825             target_work(ml) = 5.316         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1376 r_free = 0.1824             target_work(ml) = 5.315         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1376   r_free= 0.1824   ksol= 0.32   Bsol= 62.23   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.79,3.25,2.77,0.00,0.00,0.00); trace/3= 2.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.315252                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1378   r_free= 0.1829   ksol= 0.33   Bsol= 64.89   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.63,2.69,2.75,0.00,0.00,0.00); trace/3= 2.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.316592                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.803329              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.020  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.377008              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.902  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1378      final r-factor (work) = 0.1265          |
| start r-factor (free) = 0.1829      final r-factor (free) = 0.1720          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.8650 = 1.80 * 0.50 * 5.3285 + 1.00 * 0.0605                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.8224 = 1.80 * 0.50 * 5.2787 + 1.00 * 0.0628                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1265      final r-factor (work) = 0.1251          |
| start r-factor (free) = 0.1720      final r-factor (free) = 0.1706          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0034 = 0.38 * 1.00 * 5.2787 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9933 = 0.38 * 1.00 * 5.2430 + 1.00 * 0.0166                               |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.62   13.37    None  None   None       |
|    all(noH): 2823   0      0.00    93.62   13.37    None  None   None       |
|    Sol.    : 438    0      1.32    93.62   37.89    None  None   None       |
|    Mac.    : 2385   0      0.00    91.51   8.87     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.362: 1687   |   5:    46.812 -  56.175:   89        |
|      1:     9.362 -  18.725:  586   |   6:    56.175 -  65.537:   52        |
|      2:    18.725 -  28.087:  163   |   7:    65.537 -  74.899:   21        |
|      3:    28.087 -  37.450:  117   |   8:    74.899 -  84.262:    7        |
|      4:    37.450 -  46.812:   94   |   9:    84.262 -  93.624:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1251 r_free = 0.1706             target_work(ml) = 5.239         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1251 r_free = 0.1705             target_work(ml) = 5.239         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1251   r_free= 0.1705   ksol= 0.33   Bsol= 64.89   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.63,2.69,2.75,0.00,0.00,0.00); trace/3= 2.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.238682                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1032 -  4.7756 0.99   1386  154 0.1050 0.1374      5.4411      5.5849|
|  2:  4.7756 -  3.8106 0.99   1349  147 0.0912 0.1144       5.497      5.6881|
|  3:  3.8106 -  3.3348 0.99   1313  153 0.1157 0.1641      5.5555       5.923|
|  4:  3.3348 -  3.0326 0.99   1309  139 0.1343 0.1701      5.5371      5.7151|
|  5:  3.0326 -  2.8167 0.99   1293  144 0.1522 0.1771      5.4478      5.5745|
|  6:  2.8167 -  2.6516 0.98   1292  143 0.1418 0.2152        5.33      5.5805|
|  7:  2.6516 -  2.5194 0.99   1290  145 0.1382 0.1837       5.255      5.4457|
|  8:  2.5194 -  2.4102 0.98   1276  144 0.1340 0.1858      5.1738      5.4116|
|  9:  2.4102 -  2.3178 0.98   1285  138 0.1339 0.1938      5.1265       5.394|
| 10:  2.3178 -  2.2381 0.97   1260  142 0.1332 0.1817      5.0881      5.2848|
| 11:  2.2381 -  2.1683 0.99   1261  142 0.1331 0.1999      5.0406      5.3642|
| 12:  2.1683 -  2.1065 0.98   1268  137 0.1236 0.1802      4.9583      5.2078|
| 13:  2.1065 -  2.0512 0.97   1254  142 0.1327 0.1832      4.8826        5.11|
| 14:  2.0512 -  2.0012 0.62    794   89 0.1206 0.1933      4.7642      5.0192|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1032 -  4.7756  1386   154  0.94   9.86   0.96     0.94       8287.80|
|  2:  4.7756 -  3.8106  1349   147  0.95   8.76   1.00     0.98      10158.79|
|  3:  3.8106 -  3.3348  1313   153  0.92  12.68   1.01     1.01      12240.26|
|  4:  3.3348 -  3.0326  1309   139  0.91  15.10   1.00     0.97      11908.47|
|  5:  3.0326 -  2.8167  1293   144  0.88  18.10   0.99     0.97      10341.17|
|  6:  2.8167 -  2.6516  1292   143  0.89  17.72   0.98     0.95       8679.82|
|  7:  2.6516 -  2.5194  1290   145  0.89  16.99   0.98     0.96       7174.47|
|  8:  2.5194 -  2.4102  1276   144  0.89  17.21   0.99     0.95       6490.19|
|  9:  2.4102 -  2.3178  1285   138  0.89  17.07   0.99     0.95       5846.99|
| 10:  2.3178 -  2.2381  1260   142  0.89  17.66   0.98     0.94       5540.83|
| 11:  2.2381 -  2.1683  1261   142  0.88  18.03   0.99     0.94       5102.82|
| 12:  2.1683 -  2.1065  1268   137  0.90  16.37   0.99     0.97       4529.26|
| 13:  2.1065 -  2.0512  1254   142  0.89  17.86   0.98     0.98       3911.52|
| 14:  2.0512 -  2.0012   794    89  0.90  16.71   0.96     0.92       3049.40|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3049.40 max =        12240.26 mean =      7542.35|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.93 mean =        15.62|
|phase err.(test): min =        0.00 max =           88.12 mean =        14.92|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1250   r_free= 0.1704   ksol= 0.32   Bsol= 63.23   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.67,0.18,0.49,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.238485                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1250   r_free= 0.1704   ksol= 0.32   Bsol= 63.23   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.67,0.18,0.49,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.238485                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1032 -  4.7756 0.99   1386  154 0.1048 0.1374      5.4403      5.5837|
|  2:  4.7756 -  3.8106 0.99   1349  147 0.0911 0.1139       5.495      5.6841|
|  3:  3.8106 -  3.3348 0.99   1313  153 0.1156 0.1638      5.5546      5.9239|
|  4:  3.3348 -  3.0326 0.99   1309  139 0.1343 0.1701      5.5373      5.7147|
|  5:  3.0326 -  2.8167 0.99   1293  144 0.1524 0.1773      5.4486      5.5751|
|  6:  2.8167 -  2.6516 0.98   1292  143 0.1418 0.2149      5.3301      5.5793|
|  7:  2.6516 -  2.5194 0.99   1290  145 0.1382 0.1840      5.2551      5.4471|
|  8:  2.5194 -  2.4102 0.98   1276  144 0.1341 0.1857      5.1741      5.4109|
|  9:  2.4102 -  2.3178 0.98   1285  138 0.1337 0.1939      5.1264      5.3938|
| 10:  2.3178 -  2.2381 0.97   1260  142 0.1332 0.1819      5.0884      5.2863|
| 11:  2.2381 -  2.1683 0.99   1261  142 0.1331 0.1997      5.0405      5.3631|
| 12:  2.1683 -  2.1065 0.98   1268  137 0.1234 0.1804      4.9584      5.2096|
| 13:  2.1065 -  2.0512 0.97   1254  142 0.1328 0.1829      4.8827      5.1096|
| 14:  2.0512 -  2.0012 0.62    794   89 0.1206 0.1926      4.7631      5.0166|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1032 -  4.7756  1386   154  0.94   9.84   0.96     0.94       8270.03|
|  2:  4.7756 -  3.8106  1349   147  0.95   8.73   1.00     0.98      10111.42|
|  3:  3.8106 -  3.3348  1313   153  0.92  12.65   1.01     1.01      12193.99|
|  4:  3.3348 -  3.0326  1309   139  0.91  15.09   1.00     0.97      11906.51|
|  5:  3.0326 -  2.8167  1293   144  0.88  18.09   0.99     0.97      10338.51|
|  6:  2.8167 -  2.6516  1292   143  0.89  17.72   0.98     0.95       8676.42|
|  7:  2.6516 -  2.5194  1290   145  0.89  16.99   0.98     0.96       7175.89|
|  8:  2.5194 -  2.4102  1276   144  0.89  17.22   0.99     0.95       6495.26|
|  9:  2.4102 -  2.3178  1285   138  0.89  17.07   0.99     0.95       5852.55|
| 10:  2.3178 -  2.2381  1260   142  0.89  17.67   0.98     0.94       5545.74|
| 11:  2.2381 -  2.1683  1261   142  0.88  18.03   0.99     0.94       5106.64|
| 12:  2.1683 -  2.1065  1268   137  0.90  16.38   0.99     0.97       4535.44|
| 13:  2.1065 -  2.0512  1254   142  0.89  17.84   0.98     0.98       3907.54|
| 14:  2.0512 -  2.0012   794    89  0.90  16.68   0.96     0.92       3037.12|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3037.12 max =        12193.99 mean =      7534.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.88 mean =        15.61|
|phase err.(test): min =        0.00 max =           88.05 mean =        14.91|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.35    95.97   15.72    None  None   None       |
|    all(noH): 2823   0      2.35    95.97   15.72    None  None   None       |
|    Sol.    : 438    0      3.67    95.97   40.24    None  None   None       |
|    Mac.    : 2385   0      2.35    93.86   11.22    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     2.350 -  11.712: 1687   |   5:    49.162 -  58.524:   89        |
|      1:    11.712 -  21.075:  586   |   6:    58.524 -  67.887:   52        |
|      2:    21.075 -  30.437:  163   |   7:    67.887 -  77.249:   21        |
|      3:    30.437 -  39.799:  117   |   8:    77.249 -  86.611:    7        |
|      4:    39.799 -  49.162:   94   |   9:    86.611 -  95.974:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 343         
Filter by distance & map next to the model:
   mapped sites are within: 0.331 - 4.840
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 338 from: 343
   mapped sites are within: 0.703 - 4.840

peak=    9.194 closest distance to " CG2 VAL A 230 " =    1.426
peak=    7.848 closest distance to " CG2 VAL A 296 " =    1.269
peak=    6.705 closest distance to " O   HOH Z 120 " =    1.185
peak=    6.665 closest distance to " CD1AILE A 234 " =    1.317
peak=    6.291 closest distance to " CG  LEU A   5 " =    1.261
peak=    5.790 closest distance to " O   HOH Z 210 " =    1.330
peak=    5.725 closest distance to " O   HOH Z 111 " =    2.318
peak=    5.188 closest distance to " CB  SER A  63 " =    1.280
peak=    5.182 closest distance to " CG  PRO A 198 " =    1.237
peak=    5.098 closest distance to " O   HOH Z 433 " =    1.769
peak=    5.072 closest distance to " CB  GLN A 223 " =    1.381
peak=    5.016 closest distance to " CG  PRO A  54 " =    1.330
peak=    4.934 closest distance to " CG  PRO A 280 " =    0.885
peak=    4.868 closest distance to " CD2 LEU A 228 " =    1.230
peak=    4.867 closest distance to " CG  PRO A 213 " =    1.284
peak=    4.851 closest distance to " CG  LEU A 228 " =    1.270
peak=    4.759 closest distance to " CB  PRO A  54 " =    0.948
peak=    4.755 closest distance to " CB  VAL A 230 " =    1.249
peak=    4.599 closest distance to " O   HOH Z  49 " =    1.338
peak=    4.587 closest distance to " CA  TYR A  30 " =    0.946
peak=    4.567 closest distance to " O   HOH Z  20 " =    2.045
peak=    4.557 closest distance to " O   HOH Z 102 " =    1.477
peak=    4.470 closest distance to " O   PRO A 198 " =    1.577
peak=    4.450 closest distance to " O   HOH Z 247 " =    1.594
peak=    4.441 closest distance to " O   HOH Z 402 " =    1.668
peak=    4.438 closest distance to " O   HOH Z  44 " =    2.290
peak=    4.307 closest distance to " O   HOH Z  48 " =    1.887
peak=    4.295 closest distance to " CG  ARG A  66 " =    2.768
peak=    4.292 closest distance to " CB  ARG A 275 " =    0.853
peak=    4.291 closest distance to " O   HOH Z 232 " =    2.291
peak=    4.268 closest distance to " O   HOH Z 412 " =    3.587
peak=    4.247 closest distance to " O   HOH Z 234 " =    3.639
peak=    4.221 closest distance to " O   HOH Z 134 " =    2.007
peak=    4.218 closest distance to " CA  ALA A  51 " =    1.069
peak=    4.199 closest distance to " O   HOH Z 425 " =    1.482
peak=    4.167 closest distance to " O   SER A  87 " =    2.318
peak=    4.147 closest distance to " CB  GLN A 183 " =    1.287
peak=    4.145 closest distance to " CB BVAL A  41 " =    1.019
peak=    4.130 closest distance to " O   HOH Z 431 " =    1.388
peak=    4.100 closest distance to " O   HOH Z 403 " =    1.799
peak=    4.090 closest distance to " CZ  PHE A 218 " =    1.143
peak=    4.081 closest distance to " O   HOH Z  40 " =    1.890
peak=    4.078 closest distance to " O   GLY A  23 " =    2.463
peak=    4.071 closest distance to " O   HOH Z  67 " =    1.942
peak=    4.064 closest distance to " CB  PRO A 198 " =    0.990
peak=    4.063 closest distance to " CG2 THR A 221 " =    1.137
peak=    4.044 closest distance to " CB  TRP A 179 " =    1.371
peak=    4.034 closest distance to " O   HOH Z 426 " =    1.379
peak=    4.033 closest distance to " CB  TRP A 266 " =    1.012
peak=    4.014 closest distance to " O   HOH Z 423 " =    1.721
peak=    3.969 closest distance to " O  BHOH Z 338 " =    0.992
peak=    3.963 closest distance to " O   HOH Z 357 " =    2.176
peak=    3.963 closest distance to " CG1 ILE A  33 " =    1.237
peak=    3.951 closest distance to " O   HOH Z 265 " =    2.216
peak=    3.951 closest distance to " CD  ARG A 269 " =    1.014
peak=    3.943 closest distance to " O   HOH Z 316 " =    3.006
peak=    3.936 closest distance to " O   HOH Z 128 " =    1.480
peak=    3.926 closest distance to " CD2 LEU A   5 " =    1.127
peak=    3.918 closest distance to " O   HOH Z 163 " =    1.727
peak=    3.918 closest distance to " CA  ASP A 191 " =    0.795
peak=    3.905 closest distance to " CD  LYS A 166 " =    1.415
peak=    3.903 closest distance to " CA  ILE A 106 " =    0.763
peak=    3.900 closest distance to " CB  ASN A 148 " =    1.299
peak=    3.891 closest distance to " CB  TYR A 169 " =    0.771
peak=    3.890 closest distance to " O   HOH Z 303 " =    2.366
peak=    3.887 closest distance to " NE2 GLN A  11 " =    1.106
peak=    3.882 closest distance to " CB  GLU A 128 " =    1.231
peak=    3.880 closest distance to " CG  PRO A 243 " =    1.171
peak=    3.871 closest distance to " NH2 ARG A 156 " =    1.171
peak=    3.843 closest distance to " O   HOH Z  63 " =    1.840
peak=    3.799 closest distance to " O   HOH Z  80 " =    1.980
peak=    3.787 closest distance to " O   HOH Z  15 " =    2.263
peak=    3.775 closest distance to " CB  GLU A 152 " =    1.161
peak=    3.772 closest distance to " CG1 VAL A 153 " =    1.080
peak=    3.764 closest distance to " NZ  LYS A 166 " =    3.162
peak=    3.761 closest distance to " O   HOH Z 369 " =    2.111
peak=    3.750 closest distance to " O   HOH Z 245 " =    1.415
peak=    3.748 closest distance to " N   ILE A  33 " =    1.086
peak=    3.746 closest distance to " CB  VAL A 296 " =    1.035
peak=    3.734 closest distance to " O   HOH Z 389 " =    2.003
peak=    3.734 closest distance to " CD  ARG A 159 " =    0.790
peak=    3.715 closest distance to " O   HOH Z 132 " =    2.548
peak=    3.706 closest distance to " CB  ASN A 187 " =    1.055
peak=    3.706 closest distance to " O   HOH Z 154 " =    1.410
peak=    3.703 closest distance to " O   HOH Z 189 " =    2.698
peak=    3.699 closest distance to " CB  VAL A 202 " =    1.491
peak=    3.699 closest distance to " O   HOH Z   4 " =    1.738
peak=    3.698 closest distance to " CB  ASN A  39 " =    0.800
peak=    3.690 closest distance to " C   GLY A  80 " =    1.153
peak=    3.686 closest distance to " O   HOH Z 141 " =    1.638
peak=    3.685 closest distance to " O   HOH Z  21 " =    1.807
peak=    3.682 closest distance to " CE1 TYR A 186 " =    1.259
peak=    3.679 closest distance to " CB  ASP A 124 " =    0.743
peak=    3.675 closest distance to " CB  ARG A  79 " =    1.340
peak=    3.673 closest distance to " O   HOH Z 193 " =    2.227
peak=    3.662 closest distance to " O   HOH Z 332 " =    1.634
peak=    3.660 closest distance to " O   HOH Z 394 " =    1.691
peak=    3.660 closest distance to " O   HOH Z 418 " =    1.545
peak=    3.658 closest distance to " CB  ASN A 142 " =    1.103
peak=    3.658 closest distance to " OE1 GLN A  11 " =    1.952
peak=    3.652 closest distance to " CB  GLU A 277 " =    3.785
peak=    3.651 closest distance to " O   HOH Z 404 " =    1.624
peak=    3.648 closest distance to " C   VAL A 265 " =    1.230
peak=    3.646 closest distance to " O   HOH Z 146 " =    1.434
peak=    3.644 closest distance to " CG2 THR A  42 " =    0.855
peak=    3.634 closest distance to " O   HOH Z 126 " =    1.647
peak=    3.630 closest distance to " O   HOH Z  54 " =    1.208
peak=    3.627 closest distance to " O   HOH Z  57 " =    1.588
peak=    3.626 closest distance to " CB  ARG A 190 " =    1.759
peak=    3.624 closest distance to " O   HOH Z 130 " =    1.156
peak=    3.622 closest distance to " O   HOH Z  88 " =    3.190
peak=    3.612 closest distance to " CA  ALA A  21 " =    1.338
peak=    3.611 closest distance to " CA  ALA A 160 " =    0.925
peak=    3.607 closest distance to " O   HOH Z  63 " =    2.459
peak=    3.603 closest distance to " CA  ARG A 195 " =    1.153
peak=    3.603 closest distance to " O   HOH Z 185 " =    1.735
peak=    3.602 closest distance to " O   HOH Z 248 " =    1.850
peak=    3.600 closest distance to " OE1 GLU A   2 " =    1.785
peak=    3.596 closest distance to " CZ  PHE A 192 " =    1.024
peak=    3.593 closest distance to " CA  VAL A  41 " =    0.827
peak=    3.592 closest distance to " CD1 LEU A 300 " =    1.245
peak=    3.587 closest distance to " NH1AARG A 145 " =    1.230
peak=    3.586 closest distance to " O   HOH Z 104 " =    2.905
peak=    3.585 closest distance to " O   HOH Z 371 " =    3.257
peak=    3.585 closest distance to " CB  SER A   3 " =    1.345
peak=    3.584 closest distance to " O   HOH Z  97 " =    2.073
peak=    3.584 closest distance to " O   GLY A  91 " =    1.187
peak=    3.577 closest distance to " O   ASP A 124 " =    1.310
peak=    3.574 closest distance to " O   HOH Z 298 " =    1.917
peak=    3.574 closest distance to " O   HOH Z 368 " =    3.366
peak=    3.571 closest distance to " O   HOH Z 344 " =    2.971
peak=    3.569 closest distance to " CA  THR A 246 " =    1.030
peak=    3.567 closest distance to " O   HOH Z 280 " =    2.840
peak=    3.560 closest distance to " O   HOH Z  59 " =    2.556
peak=    3.551 closest distance to " CE1 HIS A 108 " =    1.088
peak=    3.551 closest distance to " O   HOH Z 184 " =    1.205
peak=    3.547 closest distance to " O   HOH Z 387 " =    2.793
peak=    3.544 closest distance to " O   HOH Z 359 " =    1.397
peak=    3.542 closest distance to " O   HOH Z 388 " =    1.167
peak=    3.542 closest distance to " O   HOH Z 258 " =    2.410
peak=    3.539 closest distance to " CE3 TRP A  85 " =    1.303
peak=    3.536 closest distance to " CD BLYS A 290 " =    1.068
peak=    3.536 closest distance to " O   HOH Z 400 " =    0.893
peak=    3.536 closest distance to " CG AARG A 275 " =    1.227
peak=    3.535 closest distance to " CB  SER A  28 " =    1.166
peak=    3.535 closest distance to " CA  SER A  87 " =    0.985
peak=    3.534 closest distance to " CB  ALA A 100 " =    1.442
peak=    3.532 closest distance to " O   HOH Z 196 " =    1.422
peak=    3.529 closest distance to " O   HOH Z 151 " =    1.895
peak=    3.526 closest distance to " CB  ASP A 140 " =    0.779
peak=    3.526 closest distance to " O   HOH Z 214 " =    2.933
peak=    3.524 closest distance to " O   HOH Z 346 " =    1.607
peak=    3.523 closest distance to " O   HOH Z 261 " =    1.890
peak=    3.522 closest distance to " O   HOH Z 403 " =    1.426
peak=    3.519 closest distance to " O   HOH Z 236 " =    1.851
peak=    3.518 closest distance to " CA  ALA A 295 " =    1.082
peak=    3.516 closest distance to " N   SER A 164 " =    0.989
peak=    3.502 closest distance to " O   HOH Z 227 " =    1.703
peak=    3.502 closest distance to " CZ3 TRP A  85 " =    0.949
peak=    3.501 closest distance to " OG1 THR A 294 " =    2.303
peak=    3.498 closest distance to " O   HOH Z 271 " =    2.552
peak=    3.497 closest distance to " CB  SER A  62 " =    0.787
peak=    3.491 closest distance to " CA  MET A  40 " =    1.210
peak=    3.490 closest distance to " OD1 ASN A 217 " =    1.686
peak=    3.490 closest distance to " O   HOH Z 155 " =    1.485
peak=    3.481 closest distance to " O   HOH Z 263 " =    1.605
peak=    3.480 closest distance to " O   HOH Z  61 " =    1.482
peak=    3.480 closest distance to " O   HOH Z 383 " =    2.122
peak=    3.478 closest distance to " O   HOH Z  20 " =    1.672
peak=    3.473 closest distance to " CB  ALA A 291 " =    1.277
peak=    3.472 closest distance to " CB  SER A 141 " =    1.082
peak=    3.470 closest distance to " CD1 LEU A   5 " =    1.381
peak=    3.468 closest distance to " CA  LYS A 117 " =    1.324
peak=    3.468 closest distance to " NH2BARG A 145 " =    2.016
peak=    3.462 closest distance to " OG  SER A 245 " =    1.594
peak=    3.462 closest distance to " CG2 ILE A  20 " =    1.479
peak=    3.459 closest distance to " CG  LEU A 167 " =    1.083
peak=    3.458 closest distance to " O   ALA A 165 " =    1.295
peak=    3.456 closest distance to " CA  ASP A 162 " =    1.078
peak=    3.453 closest distance to " CG2 VAL A 197 " =    1.252
peak=    3.449 closest distance to " CA  GLU A 152 " =    0.905
peak=    3.441 closest distance to " O   HOH Z 393 " =    3.702
peak=    3.440 closest distance to " CB  MET A  40 " =    0.841
peak=    3.439 closest distance to " CB  ASN A 285 " =    0.829
peak=    3.436 closest distance to " O   HOH Z 133 " =    2.148
peak=    3.435 closest distance to " CA  THR A 264 " =    0.778
peak=    3.433 closest distance to " O   HOH Z 133 " =    1.726
peak=    3.431 closest distance to " O   HOH Z  94 " =    1.866
peak=    3.429 closest distance to " CA  LEU A 282 " =    1.112
peak=    3.420 closest distance to " O   HOH Z 327 " =    2.793
peak=    3.418 closest distance to " CA  TYR A 116 " =    1.357
peak=    3.418 closest distance to " CD  LYS A 119 " =    1.724
peak=    3.416 closest distance to " O   HOH Z 427 " =    3.113
peak=    3.413 closest distance to " NH1 ARG A  14 " =    1.125
peak=    3.412 closest distance to " O   HOH Z  47 " =    1.346
peak=    3.410 closest distance to " O   HOH Z 417 " =    3.148
peak=    3.410 closest distance to " O   PRO A 213 " =    1.469
peak=    3.409 closest distance to " NE2 HIS A 115 " =    1.025
peak=    3.407 closest distance to " O   GLN A 278 " =    1.337
peak=    3.404 closest distance to " CB  GLN A  88 " =    1.283
peak=    3.403 closest distance to " N   TYR A  15 " =    0.820
peak=    3.403 closest distance to " O   HOH Z 395 " =    1.354
peak=    3.398 closest distance to " CB  LEU A 228 " =    1.335
peak=    3.397 closest distance to " OG  SER A 206 " =    1.233
peak=    3.396 closest distance to " O   HOH Z 355 " =    1.894
peak=    3.394 closest distance to " NH2 ARG A  79 " =    1.273
peak=    3.391 closest distance to " O   HOH Z 352 " =    1.906
peak=    3.386 closest distance to " O   HOH Z 214 " =    1.398
peak=    3.382 closest distance to " C   ILE A 106 " =    1.874
peak=    3.382 closest distance to " O   HOH Z 189 " =    2.952
peak=    3.382 closest distance to " O   HOH Z 193 " =    1.653
peak=    3.380 closest distance to " CA  ASP A 140 " =    1.342
peak=    3.377 closest distance to " CG1 VAL A 257 " =    0.937
peak=    3.377 closest distance to " O   ALA A 158 " =    1.211
peak=    3.373 closest distance to " CA  GLY A 267 " =    0.751
peak=    3.370 closest distance to " O   HOH Z 126 " =    2.077
peak=    3.365 closest distance to " OD1 ASN A  69 " =    2.400
peak=    3.363 closest distance to " O   HOH Z 368 " =    2.058
peak=    3.361 closest distance to " O   HOH Z 419 " =    2.611
peak=    3.360 closest distance to " CB  ALA A   9 " =    1.616
peak=    3.351 closest distance to " NZ  LYS A 117 " =    3.002
peak=    3.350 closest distance to " OH  TYR A  30 " =    1.302
peak=    3.350 closest distance to " CA  ALA A 100 " =    1.083
peak=    3.348 closest distance to " O   PRO A  90 " =    1.252
peak=    3.348 closest distance to " O   HOH Z 148 " =    1.944
peak=    3.338 closest distance to " O   HOH Z  78 " =    1.707
peak=    3.338 closest distance to " O   HOH Z 166 " =    1.660
peak=    3.337 closest distance to " N   ASN A  39 " =    1.198
peak=    3.337 closest distance to " O   HOH Z 404 " =    2.270
peak=    3.336 closest distance to " CA  SER A  12 " =    1.600
peak=    3.336 closest distance to " CG1 VAL A 174 " =    1.307
peak=    3.336 closest distance to " O   HOH Z 109 " =    2.199
peak=    3.326 closest distance to " CG1BVAL A 121 " =    1.206
peak=    3.324 closest distance to " CD2 LEU A 297 " =    0.894
peak=    3.324 closest distance to " NE1 TRP A 274 " =    0.895
peak=    3.310 closest distance to " CG2 VAL A 126 " =    0.948
peak=    3.306 closest distance to " CA  ASN A 217 " =    1.372
peak=    3.306 closest distance to " O   HOH Z 155 " =    3.069
peak=    3.304 closest distance to " CG  GLU A  37 " =    0.924
peak=    3.303 closest distance to " O   HOH Z 128 " =    1.997
peak=    3.298 closest distance to " CZ3 TRP A 266 " =    1.027
peak=    3.286 closest distance to " O   HOH Z 437 " =    2.195
peak=    3.286 closest distance to " O   HOH Z  44 " =    1.694
peak=    3.285 closest distance to " CB  MET A 105 " =    1.244
peak=    3.283 closest distance to " O   HOH Z 139 " =    4.840
peak=    3.283 closest distance to " O   HOH Z 336 " =    1.753
peak=    3.277 closest distance to " OG BSER A 164 " =    2.023
peak=    3.275 closest distance to " O   ASN A  74 " =    1.606
peak=    3.274 closest distance to " CG  ARG A 138 " =    1.255
peak=    3.272 closest distance to " CG  GLN A  77 " =    0.835
peak=    3.269 closest distance to " CA  GLY A 196 " =    0.936
peak=    3.265 closest distance to " O   HOH Z 420 " =    2.193
peak=    3.264 closest distance to " O   HOH Z 345 " =    3.167
peak=    3.259 closest distance to " CG2 THR A 220 " =    0.734
peak=    3.259 closest distance to " CA  GLN A  88 " =    1.242
peak=    3.258 closest distance to " CD1 LEU A 101 " =    1.143
peak=    3.254 closest distance to " CB  GLU A  46 " =    1.025
peak=    3.252 closest distance to " CB  LEU A 261 " =    1.030
peak=    3.252 closest distance to " CD1 LEU A 222 " =    0.703
peak=    3.249 closest distance to " O   HOH Z 433 " =    2.101
peak=    3.249 closest distance to " CB  ARG A 219 " =    1.605
peak=    3.249 closest distance to " O   HOH Z 272 " =    1.961
peak=    3.248 closest distance to " CA  ALA A 291 " =    0.923
peak=    3.247 closest distance to " O   HOH Z 435 " =    1.930
peak=    3.244 closest distance to " CB  GLN A  89 " =    1.049
peak=    3.244 closest distance to " CB  ALA A 248 " =    1.339
peak=    3.240 closest distance to " CB  ALA A 137 " =    1.152
peak=    3.239 closest distance to " CB  SER A 273 " =    0.923
peak=    3.237 closest distance to " CB  TYR A 247 " =    1.007
peak=    3.231 closest distance to " CB  ALA A 256 " =    1.209
peak=    3.229 closest distance to " CG2 ILE A 234 " =    0.988
peak=    3.225 closest distance to " N   ALA A 256 " =    1.013
peak=    3.224 closest distance to " O   HOH Z  48 " =    2.132
peak=    3.223 closest distance to " O   HOH Z 423 " =    3.171
peak=    3.220 closest distance to " O   HOH Z 414 " =    1.746
peak=    3.220 closest distance to " O   HOH Z 125 " =    3.618
peak=    3.219 closest distance to " O   HOH Z 240 " =    2.456
peak=    3.218 closest distance to " CD  PRO A  54 " =    1.038
peak=    3.218 closest distance to " O   HOH Z 193 " =    1.850
peak=    3.217 closest distance to " O   HOH Z 176 " =    1.572
peak=    3.217 closest distance to " CA  ALA A 299 " =    0.889
peak=    3.216 closest distance to " O   HOH Z 326 " =    2.207
peak=    3.215 closest distance to " O   HOH Z 329 " =    3.680
peak=    3.210 closest distance to " OH  TYR A 116 " =    1.261
peak=    3.209 closest distance to " CG1BVAL A  72 " =    1.841
peak=    3.206 closest distance to " OG BSER A 134 " =    2.763
peak=    3.204 closest distance to " OD1 ASN A 301 " =    1.288
peak=    3.203 closest distance to " NH1 ARG A 269 " =    0.791
peak=    3.201 closest distance to " CD  ARG A 195 " =    0.952
peak=    3.198 closest distance to " CB  ILE A 199 " =    0.987
peak=    3.196 closest distance to " CG1 ILE A  49 " =    1.603
peak=    3.194 closest distance to " O   HOH Z 374 " =    2.882
peak=    3.192 closest distance to " CB  PRO A 243 " =    1.203
peak=    3.190 closest distance to " O   HOH Z 359 " =    1.893
peak=    3.183 closest distance to " O   HOH Z 313 " =    1.674
peak=    3.181 closest distance to " O   HOH Z  78 " =    2.236
peak=    3.174 closest distance to " CB  GLN A 103 " =    0.899
peak=    3.173 closest distance to " OD2 ASP A 298 " =    3.709
peak=    3.171 closest distance to " CA  ASN A 176 " =    1.292
peak=    3.171 closest distance to " CZ3 TRP A  92 " =    1.348
peak=    3.169 closest distance to " CD1 LEU A  96 " =    0.725
peak=    3.168 closest distance to " CB  ALA A 295 " =    1.364
peak=    3.166 closest distance to " CD1 ILE A 199 " =    0.993
peak=    3.166 closest distance to " O   GLY A  57 " =    2.585
peak=    3.157 closest distance to " CB  VAL A 265 " =    1.267
peak=    3.154 closest distance to " O   HOH Z 305 " =    3.708
peak=    3.148 closest distance to " CB  MET A  47 " =    1.105
peak=    3.144 closest distance to " O   HOH Z 377 " =    1.360
peak=    3.141 closest distance to " O  BHOH Z 338 " =    2.578
peak=    3.134 closest distance to " O   HOH Z 207 " =    2.724
peak=    3.133 closest distance to " O   HOH Z 158 " =    3.022
peak=    3.132 closest distance to " CA  MET A 105 " =    1.001
peak=    3.128 closest distance to " O   HOH Z 114 " =    1.236
peak=    3.122 closest distance to " CB  PHE A 283 " =    0.808
peak=    3.120 closest distance to " O   HOH Z 256 " =    2.219
peak=    3.120 closest distance to " N   LYS A 166 " =    0.923
peak=    3.117 closest distance to " O   HOH Z 124 " =    1.935
peak=    3.117 closest distance to " C   ASN A 209 " =    1.067
peak=    3.110 closest distance to " ND1 HIS A  81 " =    1.610
peak=    3.107 closest distance to " O   HOH Z  43 " =    1.575
peak=    3.102 closest distance to " CG  MET A 188 " =    0.833
peak=    3.093 closest distance to " O   HOH Z 409 " =    3.591
peak=    3.087 closest distance to " CA  GLU A  46 " =    0.772
peak=    3.083 closest distance to " O   HOH Z 301 " =    1.494
peak=    3.080 closest distance to " O   HOH Z  22 " =    2.592
peak=    3.079 closest distance to " CB  SER A 216 " =    0.866
peak=    3.074 closest distance to " O   HOH Z 301 " =    2.043
peak=    3.073 closest distance to " O   HOH Z  90 " =    3.396
peak=    3.066 closest distance to " O   HOH Z 199 " =    1.639
peak=    3.061 closest distance to " O   HOH Z 123 " =    2.091
peak=    3.060 closest distance to " N   GLY A  98 " =    1.015
peak=    3.060 closest distance to " OG  SER A  22 " =    2.880
peak=    3.056 closest distance to " CA  ASP A 149 " =    1.185
peak=    3.054 closest distance to " O   HOH Z  59 " =    1.843
peak=    3.054 closest distance to " CB  ARG A 138 " =    1.022
peak=    3.052 closest distance to " CB  SER A  62 " =    1.107
peak=    3.046 closest distance to " O   HOH Z 162 " =    1.671
peak=    3.046 closest distance to " N   VAL A 126 " =    1.643

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 226         
Filter by distance & map next to the model:
   mapped sites are within: 0.686 - 5.636
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 224 from: 226
   mapped sites are within: 0.707 - 5.636

peak=   -5.080 closest distance to " CG2 VAL A 230 " =    0.818
peak=   -4.462 closest distance to " O   HOH Z 166 " =    1.635
peak=   -4.323 closest distance to " NH2 ARG A  66 " =    1.261
peak=   -4.323 closest distance to " CG1 VAL A 250 " =    2.687
peak=   -4.270 closest distance to " O   HOH Z 184 " =    1.070
peak=   -4.267 closest distance to " CD1 PHE A  59 " =    1.906
peak=   -4.226 closest distance to " O   HOH Z 351 " =    1.592
peak=   -4.217 closest distance to " CG2BVAL A  41 " =    2.802
peak=   -4.208 closest distance to " CG  ASP A 231 " =    0.824
peak=   -4.102 closest distance to " CB  ALA A 291 " =    2.519
peak=   -4.063 closest distance to " O   HOH Z 266 " =    5.186
peak=   -4.051 closest distance to " CA  SER A 164 " =    2.117
peak=   -4.045 closest distance to " O   HOH Z   5 " =    1.633
peak=   -4.040 closest distance to " OXT GLY A 302 " =    2.961
peak=   -3.979 closest distance to " CD  GLN A  58 " =    1.093
peak=   -3.967 closest distance to " OD1 ASN A 148 " =    1.457
peak=   -3.947 closest distance to " O   HOH Z  52 " =    1.991
peak=   -3.939 closest distance to " O   HOH Z 103 " =    2.019
peak=   -3.932 closest distance to " O   HOH Z 290 " =    1.087
peak=   -3.915 closest distance to " O   SER A 271 " =    2.092
peak=   -3.868 closest distance to " N   ALA A 226 " =    2.110
peak=   -3.857 closest distance to " CD  GLN A 223 " =    1.291
peak=   -3.851 closest distance to " CE2 TYR A  30 " =    2.733
peak=   -3.841 closest distance to " CG  ARG A 269 " =    2.386
peak=   -3.834 closest distance to " OG  SER A  26 " =    1.271
peak=   -3.808 closest distance to " CD  ARG A 156 " =    2.139
peak=   -3.780 closest distance to " O   HOH Z 155 " =    1.665
peak=   -3.778 closest distance to " O   HOH Z 414 " =    1.968
peak=   -3.731 closest distance to " O   HOH Z 252 " =    3.952
peak=   -3.730 closest distance to " O   HOH Z 234 " =    4.270
peak=   -3.724 closest distance to " CG  ASP A  50 " =    2.343
peak=   -3.724 closest distance to " CG1 VAL A 112 " =    2.637
peak=   -3.720 closest distance to " CH2 TRP A 179 " =    1.166
peak=   -3.716 closest distance to " CD1 LEU A  25 " =    2.487
peak=   -3.697 closest distance to " OG1 THR A  82 " =    1.475
peak=   -3.695 closest distance to " CG2 VAL A 112 " =    2.562
peak=   -3.695 closest distance to " CD  GLN A  88 " =    0.914
peak=   -3.694 closest distance to " OG  SER A  97 " =    2.306
peak=   -3.686 closest distance to " O   HOH Z 151 " =    1.323
peak=   -3.684 closest distance to " O   HOH Z 200 " =    1.386
peak=   -3.680 closest distance to " O   HOH Z 377 " =    0.990
peak=   -3.659 closest distance to " SG  CYS A 254 " =    3.407
peak=   -3.657 closest distance to " CG2 THR A 221 " =    2.431
peak=   -3.657 closest distance to " O   HOH Z 210 " =    0.919
peak=   -3.652 closest distance to " O   HOH Z 407 " =    3.378
peak=   -3.651 closest distance to " O   HOH Z  19 " =    2.215
peak=   -3.644 closest distance to " O   HOH Z 348 " =    2.384
peak=   -3.632 closest distance to " O   HOH Z 165 " =    1.931
peak=   -3.621 closest distance to " O   HOH Z  49 " =    0.707
peak=   -3.618 closest distance to " C   ASN A 285 " =    2.411
peak=   -3.615 closest distance to " CA  ASP A 298 " =    1.027
peak=   -3.608 closest distance to " CA  TYR A  68 " =    2.846
peak=   -3.595 closest distance to " O   HOH Z 136 " =    2.494
peak=   -3.590 closest distance to " CB  ALA A 161 " =    2.658
peak=   -3.581 closest distance to " O   PRO A 198 " =    1.241
peak=   -3.575 closest distance to " O   HOH Z 283 " =    2.086
peak=   -3.573 closest distance to " N   THR A 235 " =    1.267
peak=   -3.569 closest distance to " CA  GLY A 203 " =    2.317
peak=   -3.557 closest distance to " CG1 VAL A 112 " =    2.736
peak=   -3.556 closest distance to " CG1 VAL A 296 " =    1.225
peak=   -3.554 closest distance to " C   ALA A 158 " =    1.300
peak=   -3.546 closest distance to " O   SER A 276 " =    1.669
peak=   -3.543 closest distance to " O   HOH Z 196 " =    2.198
peak=   -3.527 closest distance to " O   HOH Z 423 " =    1.189
peak=   -3.524 closest distance to " C   THR A 279 " =    1.180
peak=   -3.500 closest distance to " O   HOH Z 308 " =    1.596
peak=   -3.497 closest distance to " C   HIS A 108 " =    1.155
peak=   -3.483 closest distance to " CD1 TYR A 247 " =    2.276
peak=   -3.481 closest distance to " OH  TYR A 169 " =    0.981
peak=   -3.478 closest distance to " CG  ARG A 219 " =    2.459
peak=   -3.474 closest distance to " CG1 VAL A 197 " =    2.300
peak=   -3.474 closest distance to " O   HOH Z  43 " =    1.435
peak=   -3.468 closest distance to " O   HOH Z 222 " =    1.468
peak=   -3.467 closest distance to " O   HOH Z  30 " =    0.882
peak=   -3.461 closest distance to " CD1 LEU A 228 " =    2.441
peak=   -3.458 closest distance to " CG  PRO A 243 " =    1.661
peak=   -3.458 closest distance to " O   HOH Z 388 " =    1.749
peak=   -3.455 closest distance to " CG2 ILE A  49 " =    2.752
peak=   -3.454 closest distance to " O   HOH Z 231 " =    1.727
peak=   -3.454 closest distance to " CG  MET A 105 " =    0.851
peak=   -3.451 closest distance to " CD1 LEU A 101 " =    2.548
peak=   -3.447 closest distance to " CD  GLU A 236 " =    1.063
peak=   -3.447 closest distance to " O   HOH Z 171 " =    2.384
peak=   -3.445 closest distance to " CB  ALA A  10 " =    2.132
peak=   -3.438 closest distance to " O   HOH Z  39 " =    2.265
peak=   -3.436 closest distance to " OD2 ASP A 298 " =    0.986
peak=   -3.436 closest distance to " O   HOH Z 423 " =    2.248
peak=   -3.434 closest distance to " O   VAL A  67 " =    2.610
peak=   -3.433 closest distance to " CB  ASP A 162 " =    2.551
peak=   -3.427 closest distance to " C   SER A 206 " =    1.429
peak=   -3.424 closest distance to " CB  SER A 146 " =    2.172
peak=   -3.420 closest distance to " O   THR A  18 " =    1.718
peak=   -3.409 closest distance to " O   HOH Z 174 " =    1.975
peak=   -3.408 closest distance to " CA  VAL A 197 " =    1.028
peak=   -3.406 closest distance to " CD  PRO A 213 " =    2.235
peak=   -3.406 closest distance to " CB  PRO A 243 " =    2.758
peak=   -3.405 closest distance to " CD2 LEU A 167 " =    1.760
peak=   -3.400 closest distance to " OE1 GLN A  88 " =    0.845
peak=   -3.400 closest distance to " ND2 ASN A  45 " =    1.025
peak=   -3.398 closest distance to " CE3 TRP A 150 " =    2.150
peak=   -3.398 closest distance to " ND2BASN A 224 " =    1.879
peak=   -3.397 closest distance to " O   HOH Z  38 " =    1.325
peak=   -3.392 closest distance to " O   HOH Z  71 " =    1.500
peak=   -3.390 closest distance to " O   HOH Z 384 " =    1.953
peak=   -3.390 closest distance to " O   HOH Z  60 " =    2.156
peak=   -3.390 closest distance to " CG  TRP A 266 " =    1.939
peak=   -3.388 closest distance to " NH2AARG A 275 " =    5.105
peak=   -3.387 closest distance to " CD2 PHE A  61 " =    2.029
peak=   -3.385 closest distance to " O   HOH Z 400 " =    1.301
peak=   -3.379 closest distance to " O   HOH Z 394 " =    1.654
peak=   -3.375 closest distance to " O   VAL A 121 " =    1.279
peak=   -3.367 closest distance to " OG BSER A 210 " =    1.269
peak=   -3.366 closest distance to " O   HOH Z 120 " =    0.949
peak=   -3.364 closest distance to " CD1 LEU A   5 " =    2.478
peak=   -3.351 closest distance to " O   HOH Z 264 " =    1.876
peak=   -3.347 closest distance to " O   HOH Z 396 " =    1.556
peak=   -3.343 closest distance to " O   ALA A   7 " =    1.654
peak=   -3.342 closest distance to " O   HOH Z 231 " =    2.100
peak=   -3.341 closest distance to " O   HOH Z 150 " =    1.652
peak=   -3.339 closest distance to " O   HOH Z 285 " =    1.600
peak=   -3.339 closest distance to " O   HOH Z  58 " =    1.055
peak=   -3.333 closest distance to " O   ALA A   1 " =    2.063
peak=   -3.332 closest distance to " O   HOH Z 252 " =    1.311
peak=   -3.325 closest distance to " CA  GLY A 241 " =    3.246
peak=   -3.323 closest distance to " O   TYR A  15 " =    1.704
peak=   -3.319 closest distance to " O   HOH Z 132 " =    1.423
peak=   -3.317 closest distance to " O   HOH Z 227 " =    1.007
peak=   -3.311 closest distance to " CA  ASN A 127 " =    1.050
peak=   -3.310 closest distance to " SG  CYS A 260 " =    2.653
peak=   -3.310 closest distance to " CB  ALA A 291 " =    2.427
peak=   -3.306 closest distance to " ND2 ASN A  60 " =    1.759
peak=   -3.304 closest distance to " CD2 LEU A 300 " =    2.656
peak=   -3.304 closest distance to " O   HOH Z 113 " =    2.286
peak=   -3.302 closest distance to " O   HOH Z 246 " =    1.522
peak=   -3.297 closest distance to " ND2 ASN A  39 " =    1.289
peak=   -3.292 closest distance to " N   GLN A  58 " =    1.553
peak=   -3.291 closest distance to " ND2 ASN A  45 " =    2.223
peak=   -3.284 closest distance to " CA  SER A 276 " =    1.468
peak=   -3.277 closest distance to " O   GLY A 203 " =    2.470
peak=   -3.274 closest distance to " OG ASER A 134 " =    1.234
peak=   -3.271 closest distance to " NE1 TRP A 266 " =    2.313
peak=   -3.269 closest distance to " CD1 LEU A 167 " =    2.186
peak=   -3.266 closest distance to " O   HOH Z 185 " =    2.451
peak=   -3.264 closest distance to " O   HOH Z 118 " =    3.605
peak=   -3.264 closest distance to " CA  GLY A 133 " =    2.418
peak=   -3.258 closest distance to " CD  PRO A 243 " =    1.847
peak=   -3.254 closest distance to " O   HOH Z 198 " =    1.371
peak=   -3.249 closest distance to " CD2 TYR A 293 " =    2.028
peak=   -3.248 closest distance to " O   HOH Z 191 " =    5.636
peak=   -3.246 closest distance to " O   HOH Z 236 " =    1.648
peak=   -3.245 closest distance to " O   HOH Z  37 " =    1.492
peak=   -3.238 closest distance to " OD1 ASN A 187 " =    1.628
peak=   -3.234 closest distance to " O   HOH Z 301 " =    2.284
peak=   -3.233 closest distance to " OE2 GLU A   2 " =    1.651
peak=   -3.229 closest distance to " CA  GLY A 241 " =    2.267
peak=   -3.227 closest distance to " O   HOH Z 292 " =    4.434
peak=   -3.227 closest distance to " O   HOH Z 238 " =    1.254
peak=   -3.227 closest distance to " O   HOH Z 109 " =    3.463
peak=   -3.224 closest distance to " O   HOH Z 216 " =    2.192
peak=   -3.224 closest distance to " O   HOH Z 189 " =    1.875
peak=   -3.223 closest distance to " CZ  TYR A 169 " =    1.803
peak=   -3.217 closest distance to " O   HOH Z 177 " =    1.692
peak=   -3.214 closest distance to " OE2 GLU A 277 " =    2.802
peak=   -3.212 closest distance to " CA  HIS A  86 " =    2.333
peak=   -3.210 closest distance to " OD1 ASN A 173 " =    1.780
peak=   -3.210 closest distance to " NH2BARG A 145 " =    2.541
peak=   -3.209 closest distance to " O   HOH Z 353 " =    2.308
peak=   -3.208 closest distance to " CG  GLU A 277 " =    1.293
peak=   -3.208 closest distance to " O   HOH Z 111 " =    1.358
peak=   -3.207 closest distance to " NH2 ARG A  79 " =    2.050
peak=   -3.204 closest distance to " CG2 VAL A 296 " =    0.849
peak=   -3.204 closest distance to " CH2 TRP A 177 " =    2.103
peak=   -3.203 closest distance to " OG  SER A  87 " =    1.686
peak=   -3.200 closest distance to " O   HOH Z   6 " =    1.959
peak=   -3.200 closest distance to " CG  LEU A   5 " =    1.425
peak=   -3.199 closest distance to " CE  MET A 105 " =    2.122
peak=   -3.197 closest distance to " CG  ARG A 219 " =    2.618
peak=   -3.196 closest distance to " O   HOH Z 136 " =    1.155
peak=   -3.194 closest distance to " NZ  LYS A 119 " =    1.941
peak=   -3.191 closest distance to " C   GLY A 133 " =    1.276
peak=   -3.188 closest distance to " NH1 ARG A 195 " =    2.688
peak=   -3.186 closest distance to " O   HOH Z  90 " =    1.563
peak=   -3.183 closest distance to " N   SER A   3 " =    2.254
peak=   -3.180 closest distance to " CB  ALA A 291 " =    2.123
peak=   -3.177 closest distance to " O   HOH Z  17 " =    1.271
peak=   -3.176 closest distance to " OD1 ASN A  39 " =    2.266
peak=   -3.175 closest distance to " NE2 GLN A 103 " =    1.845
peak=   -3.173 closest distance to " O   HOH Z 392 " =    1.663
peak=   -3.171 closest distance to " CE2 PHE A  38 " =    2.043
peak=   -3.170 closest distance to " O   HOH Z 165 " =    2.065
peak=   -3.157 closest distance to " NH2 ARG A 159 " =    2.383
peak=   -3.152 closest distance to " CE3 TRP A 274 " =    2.436
peak=   -3.151 closest distance to " CD  ARG A 139 " =    1.475
peak=   -3.151 closest distance to " O   HOH Z 149 " =    1.934
peak=   -3.147 closest distance to " NH2 ARG A  79 " =    1.807
peak=   -3.146 closest distance to " O   HOH Z 275 " =    1.537
peak=   -3.146 closest distance to " OE1 GLN A  88 " =    0.839
peak=   -3.141 closest distance to " OG BSER A 134 " =    1.310
peak=   -3.140 closest distance to " O   HOH Z 111 " =    2.454
peak=   -3.135 closest distance to " O   HOH Z 385 " =    3.866
peak=   -3.130 closest distance to " NE2 GLN A  88 " =    1.021
peak=   -3.128 closest distance to " N   ASP A 272 " =    1.254
peak=   -3.120 closest distance to " O   HOH Z 409 " =    5.404
peak=   -3.120 closest distance to " O   HOH Z 326 " =    4.925
peak=   -3.119 closest distance to " C   LEU A 143 " =    1.216
peak=   -3.103 closest distance to " O   HOH Z 150 " =    2.080
peak=   -3.099 closest distance to " N   ALA A  43 " =    2.682
peak=   -3.098 closest distance to " O   HOH Z 422 " =    1.514
peak=   -3.098 closest distance to " CG2 VAL A 189 " =    2.121
peak=   -3.097 closest distance to " CE2 PHE A  61 " =    2.522
peak=   -3.097 closest distance to " CB  TRP A  85 " =    2.516
peak=   -3.096 closest distance to " O   HOH Z 109 " =    1.166
peak=   -3.096 closest distance to " CE3 TRP A  70 " =    1.744
peak=   -3.094 closest distance to " N   VAL A 230 " =    1.016
peak=   -3.092 closest distance to " C   VAL A 265 " =    0.883
peak=   -3.079 closest distance to " O   HOH Z 156 " =    3.662
peak=   -3.075 closest distance to " CD1 LEU A 101 " =    2.814
peak=   -3.070 closest distance to " ND2 ASN A  60 " =    1.604
peak=   -3.068 closest distance to " C   ALA A 165 " =    1.977
peak=   -3.052 closest distance to " O   HOH Z 259 " =    1.631
peak=   -3.045 closest distance to " CG1 VAL A 189 " =    2.554
peak=   -3.037 closest distance to " O   HOH Z 262 " =    2.239
peak=   -3.033 closest distance to " O   GLY A 211 " =    1.559
peak=   -3.030 closest distance to " CB  ASP A 124 " =    2.336

================= 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    :  0.4789 0.4600   6.280878e+00   6.259662e+00
   1_bss:  0.4713 0.4521   6.275208e+00   6.252281e+00
   1_xyz:  0.3890 0.4039   6.166202e+00   6.188316e+00
   1_adp:  0.3420 0.3817   6.080533e+00   6.152159e+00
   1_occ:  0.3415 0.3811   6.079417e+00   6.152193e+00
   2_bss:  0.3390 0.3772   6.080537e+00   6.150836e+00
   2_xyz:  0.2776 0.3307   5.920996e+00   6.049973e+00
   2_adp:  0.2642 0.3192   5.890210e+00   6.024435e+00
   2_occ:  0.2640 0.3192   5.889749e+00   6.024162e+00
   3_bss:  0.2635 0.3184   5.890816e+00   6.023087e+00
   3_xyz:  0.1857 0.2314   5.565560e+00   5.745851e+00
   3_adp:  0.1625 0.2090   5.455455e+00   5.659053e+00
   3_occ:  0.1623 0.2093   5.455185e+00   5.659917e+00
   4_bss:  0.1613 0.2085   5.453689e+00   5.657757e+00
   4_xyz:  0.1421 0.1868   5.341997e+00   5.554015e+00
   4_adp:  0.1376 0.1825   5.315558e+00   5.530037e+00
   4_occ:  0.1376 0.1824   5.315252e+00   5.529839e+00
   5_bss:  0.1378 0.1829   5.316592e+00   5.531435e+00
   5_xyz:  0.1265 0.1720   5.248051e+00   5.475224e+00
   5_adp:  0.1251 0.1706   5.238974e+00   5.466670e+00
   5_occ:  0.1251 0.1705   5.238682e+00   5.466467e+00
   5_bss:  0.1250 0.1704   5.238485e+00   5.466120e+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   6.775  11.701   7.135   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.775  11.701   7.135   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.775  11.701   7.135   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.775  11.701   7.135   0.000   0.000   0.000
   2_bss:  0.319  50.000   3.800   7.738   4.495   0.000   0.000   0.000
   2_xyz:  0.319  50.000   3.800   7.738   4.495   0.000   0.000   0.000
   2_adp:  0.319  50.000   3.800   7.738   4.495   0.000   0.000   0.000
   2_occ:  0.319  50.000   3.800   7.738   4.495   0.000   0.000   0.000
   3_bss:  0.307  50.000   2.511   5.248   3.282   0.000   0.000   0.000
   3_xyz:  0.307  50.000   2.511   5.248   3.282   0.000   0.000   0.000
   3_adp:  0.307  50.000   2.511   5.248   3.282   0.000   0.000   0.000
   3_occ:  0.307  50.000   2.511   5.248   3.282   0.000   0.000   0.000
   4_bss:  0.324  62.233   1.791   3.251   2.772   0.000   0.000   0.000
   4_xyz:  0.324  62.233   1.791   3.251   2.772   0.000   0.000   0.000
   4_adp:  0.324  62.233   1.791   3.251   2.772   0.000   0.000   0.000
   4_occ:  0.324  62.233   1.791   3.251   2.772   0.000   0.000   0.000
   5_bss:  0.325  64.889   1.626   2.693   2.750   0.000   0.000   0.000
   5_xyz:  0.325  64.889   1.626   2.693   2.750   0.000   0.000   0.000
   5_adp:  0.325  64.889   1.626   2.693   2.750   0.000   0.000   0.000
   5_occ:  0.325  64.889   1.626   2.693   2.750   0.000   0.000   0.000
   5_bss:  0.323  63.226  -0.669   0.181   0.488   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  55.477 0.4521  0.5118    65413.751
   1_bss:  55.823 0.4460  0.6449    64049.293
   1_xyz:  46.911 0.5576  0.7875    48043.023
   1_adp:  42.177 0.6164  0.9071    41320.299
   1_occ:  42.131 0.6169  0.9067    41226.160
   2_bss:  41.836 0.6205  0.8180    40855.783
   2_xyz:  35.527 0.6947  0.9083    30379.473
   2_adp:  33.938 0.7136  0.9265    28368.941
   2_occ:  33.916 0.7138  0.9264    28333.161
   3_bss:  33.785 0.7154  0.8763    28232.552
   3_xyz:  22.849 0.8330  0.9812    13689.738
   3_adp:  20.373 0.8578  0.9914    11306.681
   3_occ:  20.383 0.8578  0.9913    11337.238
   4_bss:  20.291 0.8587  0.9557    11263.062
   4_xyz:  17.609 0.8840  0.9682     8846.484
   4_adp:  16.942 0.8904  0.9677     8461.339
   4_occ:  16.934 0.8905  0.9676     8461.180
   5_bss:  16.946 0.8904  0.9594     8496.717
   5_xyz:  15.762 0.9007  0.9642     7628.351
   5_adp:  15.557 0.9026  0.9602     7542.891
   5_occ:  15.551 0.9027  0.9600     7541.995
   5_bss:  15.544 0.9027  0.9601     7534.035
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4394e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4394e+01
   1_xyz:   1.688  0.013  0.108 18.000  0.007  4.126   1.4188e-01
   1_adp:   1.688  0.013  0.108 18.000  0.007  4.126   1.4188e-01
   1_occ:   1.688  0.013  0.108 18.000  0.007  4.126   1.4188e-01
   2_bss:   1.688  0.013  0.108 18.000  0.007  4.126   1.4188e-01
   2_xyz:   1.188  0.008  0.078 16.038  0.004  4.128   7.8918e-02
   2_adp:   1.188  0.008  0.078 16.038  0.004  4.128   7.8918e-02
   2_occ:   1.188  0.008  0.078 16.038  0.004  4.128   7.8918e-02
   3_bss:   1.188  0.008  0.078 16.038  0.004  4.128   7.8918e-02
   3_xyz:   1.323  0.010  0.095 16.077  0.005  4.120   9.5826e-02
   3_adp:   1.323  0.010  0.095 16.077  0.005  4.120   9.5826e-02
   3_occ:   1.323  0.010  0.095 16.077  0.005  4.120   9.5826e-02
   4_bss:   1.323  0.010  0.095 16.077  0.005  4.120   9.5826e-02
   4_xyz:   0.970  0.007  0.074 15.266  0.003  4.127   6.0538e-02
   4_adp:   0.970  0.007  0.074 15.266  0.003  4.127   6.0538e-02
   4_occ:   0.970  0.007  0.074 15.266  0.003  4.127   6.0538e-02
   5_bss:   0.970  0.007  0.074 15.266  0.003  4.127   6.0538e-02
   5_xyz:   1.035  0.008  0.080 15.218  0.003  4.130   6.2784e-02
   5_adp:   1.035  0.008  0.080 15.218  0.003  4.130   6.2784e-02
   5_occ:   1.035  0.008  0.080 15.218  0.003  4.130   6.2784e-02
   5_bss:   1.035  0.008  0.080 15.218  0.003  4.130   6.2784e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0521e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0521e+00
   1_xyz:  15.252  0.159  0.490 88.233  0.047  2.234   1.0336e-01
   1_adp:  15.252  0.159  0.490 88.233  0.047  2.234   1.0336e-01
   1_occ:  15.252  0.159  0.490 88.233  0.047  2.234   1.0336e-01
   2_bss:  15.252  0.159  0.490 88.233  0.047  2.234   1.0336e-01
   2_xyz:   8.283  0.090  0.271 87.098  0.026  2.136   6.0133e-02
   2_adp:   8.283  0.090  0.271 87.098  0.026  2.136   6.0133e-02
   2_occ:   8.283  0.090  0.271 87.098  0.026  2.136   6.0133e-02
   3_bss:   8.283  0.090  0.271 87.098  0.026  2.136   6.0133e-02
   3_xyz:  10.453  0.058  0.377 82.257  0.034  2.228   8.2810e-02
   3_adp:  10.453  0.058  0.377 82.257  0.034  2.228   8.2810e-02
   3_occ:  10.453  0.058  0.377 82.257  0.034  2.228   8.2810e-02
   4_bss:  10.453  0.058  0.377 82.257  0.034  2.228   8.2810e-02
   4_xyz:   7.386  0.045  0.354 82.665  0.038  2.332   9.0914e-02
   4_adp:   7.386  0.045  0.354 82.665  0.038  2.332   9.0914e-02
   4_occ:   7.386  0.045  0.354 82.665  0.038  2.332   9.0914e-02
   5_bss:   7.386  0.045  0.354 82.665  0.038  2.332   9.0914e-02
   5_xyz:   7.300  0.041  0.463 82.482  0.031  2.314   3.6972e-02
   5_adp:   7.300  0.041  0.463 82.482  0.031  2.314   3.6972e-02
   5_occ:   7.300  0.041  0.463 82.482  0.031  2.314   3.6972e-02
   5_bss:   7.300  0.041  0.463 82.482  0.031  2.314   3.6972e-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: 111.12   0.00  13.26  78.64   0.00  10.75 111.12   0.00  26.93
   1_occ: 111.12   0.00  13.26  78.64   0.00  10.75 111.12   0.00  26.93
   2_bss: 111.12   0.00  13.26  78.64   0.00  10.75 111.12   0.00  26.93
   2_xyz: 111.12   0.00  13.26  78.64   0.00  10.75 111.12   0.00  26.93
   2_adp: 110.42   0.00  13.03  79.55   0.00   9.94 110.42   0.00  29.87
   2_occ: 110.42   0.00  13.03  79.55   0.00   9.94 110.42   0.00  29.87
   3_bss: 110.42   0.00  13.03  79.55   0.00   9.94 110.42   0.00  29.87
   3_xyz: 110.42   0.00  13.03  79.55   0.00   9.94 110.42   0.00  29.87
   3_adp: 103.80   0.00  13.80  90.09   0.00   9.38 103.80   0.00  37.88
   3_occ: 103.80   0.00  13.80  90.09   0.00   9.38 103.80   0.00  37.88
   4_bss: 103.80   0.00  13.80  90.09   0.00   9.38 103.80   0.00  37.88
   4_xyz: 103.80   0.00  13.80  90.09   0.00   9.38 103.80   0.00  37.88
   4_adp:  98.68   0.00  13.67  92.13   0.00   9.10  98.68   1.24  38.56
   4_occ:  98.68   0.00  13.67  92.13   0.00   9.10  98.68   1.24  38.56
   5_bss:  98.68   0.00  13.67  92.13   0.00   9.10  98.68   1.24  38.56
   5_xyz:  98.68   0.00  13.67  92.13   0.00   9.10  98.68   1.24  38.56
   5_adp:  93.62   0.00  13.37  91.51   0.00   8.87  93.62   1.32  37.89
   5_occ:  93.62   0.00  13.37  91.51   0.00   8.87  93.62   1.32  37.89
   5_bss:  95.97   2.35  15.72  93.86   2.35  11.22  95.97   3.67  40.24
------------------------------------------------------------------------
 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:    1.156    0.011    0.411
   1_adp:    1.156    0.011    0.411
   1_occ:    1.156    0.011    0.411
   2_bss:    1.156    0.011    0.411
   2_xyz:    1.692    0.035    0.545
   2_adp:    1.692    0.035    0.545
   2_occ:    1.692    0.035    0.545
   3_bss:    1.692    0.035    0.545
   3_xyz:    1.622    0.060    0.702
   3_adp:    1.622    0.060    0.702
   3_occ:    1.622    0.060    0.702
   4_bss:    1.622    0.060    0.702
   4_xyz:    1.788    0.038    0.735
   4_adp:    1.788    0.038    0.735
   4_occ:    1.788    0.038    0.735
   5_bss:    1.788    0.038    0.735
   5_xyz:    1.905    0.086    0.767
   5_adp:    1.905    0.086    0.767
   5_occ:    1.905    0.086    0.767
   5_bss:    1.905    0.086    0.767
------------------------------------------------------------------------

CPU time actual refinement: 336.07


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/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_951/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_951/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 335.92 
  Macro-tasks:
    bulk solvent and scale       = 41.35  
    individual site refinement   = 139.25 
    weights calculation          = 32.43  
    collect and process          = 6.57   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 219.73 
  Micro-tasks:
    mask                            = 2.35   
    f_calc                          = 103.13 
    alpha_beta                      = 8.01   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 114.40 
    fmodel                         = 7.64   
    r_factors                      = 0.23   
    phase_errors                   = 10.59  
    foms                           = 0.28   
    TOTAL for micro-tasks          = 247.77 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.697 micro seconds
Total CPU time: 5.82 minutes
from_scatterers_fft:    653 calls, 102.83 s
gradients_fft:          598 calls, 100.85 s

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

# Date 2008-01-16 Time 02:49:37 PST -0800 (1200480577.43 s)
Start R-work = 0.4789, R-free = 0.4600 (no bulk solvent and anisotropic scale)
Final R-work = 0.1408, R-free = 0.1853 (no bulk solvent and anisotropic scale)

Start R-work = 0.4713, R-free = 0.4521
Final R-work = 0.1250, R-free = 0.1704