# Date 2008-01-16 Time 01:34:24 PST -0800 (1200476064.37 s)
#phil __OFF__

Command line arguments: "../481.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 2521
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 481

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.5475, 48.1033, 87.6859, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0589 1.98081
Completeness in resolution range: 0.930417
Completeness with d_max=infinity: 0.927597

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0589
                             d_min =   1.9808

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0589 1.98081
Completeness in resolution range: 0.930417
Completeness with d_max=infinity: 0.927597

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0593 -  4.2388 [2211/2239]  1988   223  10.1%
  bin  2:  4.2388 -  3.3769 [2116/2139]  1904   212  10.0%
  bin  3:  3.3769 -  2.9537 [2090/2115]  1881   209  10.0%
  bin  4:  2.9537 -  2.6853 [2083/2099]  1875   208  10.0%
  bin  5:  2.6853 -  2.4938 [2034/2078]  1829   205  10.1%
  bin  6:  2.4938 -  2.3473 [2066/2094]  1864   202   9.8%
  bin  7:  2.3473 -  2.2302 [2034/2070]  1830   204  10.0%
  bin  8:  2.2302 -  2.1334 [2033/2075]  1828   205  10.1%
  bin  9:  2.1334 -  2.0514 [2024/2070]  1829   195   9.6%
  bin 10:  2.0514 -  1.9808 [ 898/2075]   802    96  10.7%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/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:
        1.78 -     2.41: 25
        2.41 -     3.03: 2078
        3.03 -     3.65: 4593
        3.65 -     4.28: 8928
        4.28 -     4.90: 12321
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 109 " - " O   HOH Z 417 "  1.783 3.040 -x+1,y-1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  81 " - " O   HOH Z 186 "  1.833 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.864 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 296 "  1.935 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 27940 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.01 -    17.19: 754
       17.19 -    34.36: 62
       34.36 -    51.54: 27
       51.54 -    68.71: 23
       68.71 -    85.89: 4
  Dihedral angle restraints sorted by residual:
  " CA  PHE A 192 "
  " CB  PHE A 192 "
  " CG  PHE A 192 "
  " CD1 PHE A 192 "
      ideal   model   delta periodicty    weight residual
      90.00    7.91   82.09     2       2.50e-03 1.68e+01
  " N   PRO A  54 "
  " CG  PRO A  54 "
  " CD  PRO A  54 "
  " CB  PRO A  54 "
      ideal   model   delta periodicty    weight residual
      30.00  -27.17   57.17     3       4.44e-03 1.45e+01
  " N   PRO A 280 "
  " CA  PRO A 280 "
  " CB  PRO A 280 "
  " CG  PRO A 280 "
      ideal   model   delta periodicty    weight residual
     -25.00   38.44   56.56     3       4.44e-03 1.42e+01
  ... (remaining 867 not shown)

==================== Fixing bad ADP in input model (if any) ===================


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   S      13     15.96       2
   O     902      7.97       2
   N     437      6.97       2
   C    1471      5.97       2
  sf(0) = scattering factor at diffraction angle 0.


====================== Modifying start model if requested =====================

Setting all isotropic ADP = 10.000: selected atoms: all (2823)
Shaking sites (RMS = 0.500): selected atoms: all (2823)

==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

individual_sites       = True
rigid_body             = False
individual_adp         = True
group_adp              = False
tls                    = False
individual_occupancies = True
group_occupancies      = False
group_anomalous        = False
size = 2823

n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/model_refine_001.geo

CPU time processing inputs: 9.22


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.5475 48.10325 87.68585 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


============================= ml refinement start =============================


   ----------structure factors based statistics (before refinement)----------  


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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5125   r_free= 0.5001   ksol= 0.00   Bsol= 0.00   scale= 0.760    |
|                                                                             |
| 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:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.309776                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0593 -  4.7279 0.99   1438  159 0.4212 0.4381      6.6554      6.6908|
|  2:  4.7279 -  3.7721 0.99   1383  155 0.4601 0.4755      6.8706      6.9235|
|  3:  3.7721 -  3.3010 0.99   1348  149 0.4835 0.4543      6.7214      6.6844|
|  4:  3.3010 -  3.0018 0.99   1349  144 0.5149 0.4786      6.5546      6.5237|
|  5:  3.0018 -  2.7881 0.98   1334  151 0.5473 0.5296      6.3898      6.4195|
|  6:  2.7881 -  2.6246 0.99   1332  148 0.5436 0.5116      6.2969      6.1825|
|  7:  2.6246 -  2.4938 0.98   1293  151 0.5234 0.4931      6.2442      6.1701|
|  8:  2.4938 -  2.3857 0.99   1334  139 0.5390 0.4852      6.1914      6.1593|
|  9:  2.3857 -  2.2942 0.99   1327  152 0.5488 0.6069      6.1169      6.2111|
| 10:  2.2942 -  2.2152 0.98   1317  141 0.5728 0.5311      6.1097      6.1053|
| 11:  2.2152 -  2.1462 0.97   1299  146 0.5521 0.5788      6.0361      6.0441|
| 12:  2.1462 -  2.0850 0.99   1297  153 0.5387 0.5121      5.9505      5.9651|
| 13:  2.0850 -  2.0302 0.92   1228  127 0.5436 0.5323      5.8746      5.8533|
| 14:  2.0302 -  1.9808 0.27    351   44 0.5835 0.4180      5.9412         5.7|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0593 -  4.7279  1438   159  0.62  40.78   0.78     0.64      94194.67|
|  2:  4.7279 -  3.7721  1383   155  0.61  42.72   0.84     0.67     138609.41|
|  3:  3.7721 -  3.3010  1348   149  0.51  51.49   0.78     0.62     143880.23|
|  4:  3.3010 -  3.0018  1349   144  0.41  58.66   0.76     0.51     120048.01|
|  5:  3.0018 -  2.7881  1334   151  0.35  63.92   0.70     0.43      92178.27|
|  6:  2.7881 -  2.6246  1332   148  0.34  64.28   0.69     0.40      76188.66|
|  7:  2.6246 -  2.4938  1293   151  0.32  65.70   0.72     0.37      70039.71|
|  8:  2.4938 -  2.3857  1334   139  0.30  67.75   0.71     0.35      63379.77|
|  9:  2.3857 -  2.2942  1327   152  0.23  72.64   0.68     0.28      63354.02|
| 10:  2.2942 -  2.2152  1317   141  0.22  73.52   0.71     0.27      55861.35|
| 11:  2.2152 -  2.1462  1299   146  0.22  73.90   0.72     0.28      54099.98|
| 12:  2.1462 -  2.0850  1297   153  0.25  71.06   0.73     0.34      46921.70|
| 13:  2.0850 -  2.0302  1228   127  0.27  69.91   0.70     0.35      39930.07|
| 14:  2.0302 -  1.9808   351    44  0.33  65.40   0.72     0.35      28351.33|
|alpha:            min =        0.27 max =            0.67 mean =         0.43|
|beta:             min =    28351.33 max =       143880.23 mean =     81132.28|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           90.00 mean =        62.54|
|phase err.(test): min =        0.00 max =           89.69 mean =        62.84|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.428925             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.880   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.036100              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.292   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      170 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      687 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1488 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2588 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3888 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4995 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6465 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7660 |
|-----------------------------------------------------------------------------|
|-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 |       54.266 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.884 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    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 = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 5 *************************

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5171   r_free= 0.5026   ksol= 0.00   Bsol= 0.00   scale= 0.732    |
|                                                                             |
| 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:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.310630                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5060   r_free= 0.5001   ksol= 0.29   Bsol= 0.00   scale= 0.960    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.12,11.96,9.46,0.00,0.00,0.00); trace/3= 9.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.303986                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.663325             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.113   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.903473              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.298   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5060      final r-factor (work) = 0.4464          |
| start r-factor (free) = 0.5001      final r-factor (free) = 0.4593          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 116.2808 = 19.66 * 0.50 * 6.3076 + 1.00 * 54.2661                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 61.6841 = 19.66 * 0.50 * 6.2588 + 1.00 * 0.1499                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4464      final r-factor (work) = 0.4061          |
| start r-factor (free) = 0.4593      final r-factor (free) = 0.4594          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9282 = 1.90 * 1.00 * 6.2588 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8393 = 1.90 * 1.00 * 6.2064 + 1.00 * 0.0257                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    119.23  17.49    None  None   None       |
|    all(noH): 2823   0      0.00    119.23  17.49    None  None   None       |
|    Sol.    : 438    0      0.00    119.23  28.09    None  None   None       |
|    Mac.    : 2385   0      0.00    91.96   15.54    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 -  11.923: 1275   |   5:    59.615 -  71.538:   34        |
|      1:    11.923 -  23.846:  803   |   6:    71.538 -  83.461:   10        |
|      2:    23.846 -  35.769:  406   |   7:    83.461 -  95.384:    5        |
|      3:    35.769 -  47.692:  217   |   8:    95.384 - 107.307:    1        |
|      4:    47.692 -  59.615:   70   |   9:   107.307 - 119.230:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4061 r_free = 0.4594             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4053 r_free = 0.4599             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4053   r_free= 0.4599   ksol= 0.29   Bsol= 0.00   scale= 1.117    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.12,11.96,9.46,0.00,0.00,0.00); trace/3= 9.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.197547                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4026   r_free= 0.4516   ksol= 0.28   Bsol= 20.00   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.98,6.54,4.84,0.00,0.00,0.00); trace/3= 4.45                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.197975                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.122751             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.787  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.577619              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 126.968  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4026      final r-factor (work) = 0.3364          |
| start r-factor (free) = 0.4516      final r-factor (free) = 0.4093          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 47.0384 = 15.12 * 0.50 * 6.2011 + 1.00 * 0.1494                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.4082 = 15.12 * 0.50 * 6.1225 + 1.00 * 0.1140                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3364      final r-factor (work) = 0.3247          |
| start r-factor (free) = 0.4093      final r-factor (free) = 0.3976          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5620 = 0.58 * 1.00 * 6.1225 + 1.00 * 0.0255                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5198 = 0.58 * 1.00 * 6.0760 + 1.00 * 0.0102                               |
|-----------------------------------------------------------------------------|
| number of iterations = 22      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.70  15.16    None  None   None       |
|    all(noH): 2823   0      0.00    112.70  15.16    None  None   None       |
|    Sol.    : 438    0      0.00    112.70  27.43    None  None   None       |
|    Mac.    : 2385   0      0.00    73.69   12.91    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 -  11.270: 1372   |   5:    56.348 -  67.618:   21        |
|      1:    11.270 -  22.539:  847   |   6:    67.618 -  78.888:    6        |
|      2:    22.539 -  33.809:  397   |   7:    78.888 -  90.158:    2        |
|      3:    33.809 -  45.079:  135   |   8:    90.158 - 101.427:    1        |
|      4:    45.079 -  56.348:   41   |   9:   101.427 - 112.697:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3247 r_free = 0.3976             target_work(ml) = 6.062         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3245 r_free = 0.3975             target_work(ml) = 6.062         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3245   r_free= 0.3975   ksol= 0.28   Bsol= 20.00   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.98,6.54,4.84,0.00,0.00,0.00); trace/3= 4.45                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.062279                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3240   r_free= 0.3961   ksol= 0.31   Bsol= 50.00   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,4.81,3.20,0.00,0.00,0.00); trace/3= 3.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.062072                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.739998              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.926  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.352672              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 114.886  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3240      final r-factor (work) = 0.2584          |
| start r-factor (free) = 0.3961      final r-factor (free) = 0.3091          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.7058 = 9.74 * 0.50 * 6.0763 + 1.00 * 0.1140                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.2363 = 9.74 * 0.50 * 5.9826 + 1.00 * 0.1013                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2584      final r-factor (work) = 0.2387          |
| start r-factor (free) = 0.3091      final r-factor (free) = 0.2896          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1201 = 0.35 * 1.00 * 5.9826 + 1.00 * 0.0102                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0828 = 0.35 * 1.00 * 5.8214 + 1.00 * 0.0297                               |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 33     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    150.50  14.79    None  None   None       |
|    all(noH): 2823   0      0.00    150.50  14.79    None  None   None       |
|    Sol.    : 438    0      1.00    109.04  31.19    None  None   None       |
|    Mac.    : 2385   0      0.00    150.50  11.78    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 -  15.050: 1819   |   5:    75.250 -  90.300:    1        |
|      1:    15.050 -  30.100:  663   |   6:    90.300 - 105.350:    1        |
|      2:    30.100 -  45.150:  263   |   7:   105.350 - 120.400:    1        |
|      3:    45.150 -  60.200:   53   |   8:   120.400 - 135.450:    0        |
|      4:    60.200 -  75.250:   21   |   9:   135.450 - 150.500:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2387 r_free = 0.2896             target_work(ml) = 5.798         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2383 r_free = 0.2897             target_work(ml) = 5.797         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2383   r_free= 0.2897   ksol= 0.31   Bsol= 50.00   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,4.81,3.20,0.00,0.00,0.00); trace/3= 3.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.797190                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2375   r_free= 0.2888   ksol= 0.32   Bsol= 50.00   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.10,2.80,2.16,0.00,0.00,0.00); trace/3= 1.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.796062                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.937858              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.953   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.545101              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.763   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2375      final r-factor (work) = 0.1935          |
| start r-factor (free) = 0.2888      final r-factor (free) = 0.2359          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.5669 = 3.94 * 0.50 * 5.8233 + 1.00 * 0.1013                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.3225 = 3.94 * 0.50 * 5.7093 + 1.00 * 0.0813                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1935      final r-factor (work) = 0.1759          |
| start r-factor (free) = 0.2359      final r-factor (free) = 0.2201          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1309 = 0.55 * 1.00 * 5.7093 + 1.00 * 0.0188                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0402 = 0.55 * 1.00 * 5.5529 + 1.00 * 0.0133                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.61   15.70    None  None   None       |
|    all(noH): 2823   0      0.00    93.61   15.70    None  None   None       |
|    Sol.    : 438    0      2.47    93.61   39.98    None  None   None       |
|    Mac.    : 2385   0      0.00    89.73   11.24    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 -   9.361: 1351   |   5:    46.807 -  56.168:   93        |
|      1:     9.361 -  18.723:  775   |   6:    56.168 -  65.529:   65        |
|      2:    18.723 -  28.084:  248   |   7:    65.529 -  74.891:   28        |
|      3:    28.084 -  37.445:  135   |   8:    74.891 -  84.252:   13        |
|      4:    37.445 -  46.807:  110   |   9:    84.252 -  93.613:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1759 r_free = 0.2201             target_work(ml) = 5.527         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1758 r_free = 0.2202             target_work(ml) = 5.526         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1758   r_free= 0.2202   ksol= 0.32   Bsol= 50.00   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.10,2.80,2.16,0.00,0.00,0.00); trace/3= 1.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.526374                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1759   r_free= 0.2211   ksol= 0.33   Bsol= 66.28   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.25,1.77,1.90,0.00,0.00,0.00); trace/3= 1.14                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.528143                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.402431              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 93.826   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.334055              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.487  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1759      final r-factor (work) = 0.1460          |
| start r-factor (free) = 0.2211      final r-factor (free) = 0.1923          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5300 = 3.40 * 0.50 * 5.5541 + 1.00 * 0.0813                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.3397 = 3.40 * 0.50 * 5.4455 + 1.00 * 0.0758                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1460      final r-factor (work) = 0.1397          |
| start r-factor (free) = 0.1923      final r-factor (free) = 0.1851          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8325 = 0.33 * 1.00 * 5.4455 + 1.00 * 0.0134                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7995 = 0.33 * 1.00 * 5.3512 + 1.00 * 0.0119                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.80   15.32    None  None   None       |
|    all(noH): 2823   0      0.00    91.80   15.32    None  None   None       |
|    Sol.    : 438    0      2.22    88.67   40.58    None  None   None       |
|    Mac.    : 2385   0      0.00    91.80   10.69    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 -   9.180: 1355   |   5:    45.902 -  55.082:   94        |
|      1:     9.180 -  18.361:  830   |   6:    55.082 -  64.263:   62        |
|      2:    18.361 -  27.541:  205   |   7:    64.263 -  73.443:   41        |
|      3:    27.541 -  36.722:  115   |   8:    73.443 -  82.624:   12        |
|      4:    36.722 -  45.902:  103   |   9:    82.624 -  91.804:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1397 r_free = 0.1851             target_work(ml) = 5.332         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1396 r_free = 0.1852             target_work(ml) = 5.332         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1396   r_free= 0.1852   ksol= 0.33   Bsol= 66.28   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.25,1.77,1.90,0.00,0.00,0.00); trace/3= 1.14                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.331511                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0593 -  4.7279 0.99   1438  159 0.1039 0.1392      5.4464      5.6466|
|  2:  4.7279 -  3.7721 0.99   1383  155 0.0981 0.1210      5.5506      5.7537|
|  3:  3.7721 -  3.3010 0.99   1348  149 0.1320 0.1878       5.666      6.0247|
|  4:  3.3010 -  3.0018 0.99   1349  144 0.1543 0.1881      5.6422      5.7751|
|  5:  3.0018 -  2.7881 0.98   1334  151 0.1733 0.1879      5.5388      5.6565|
|  6:  2.7881 -  2.6246 0.99   1332  148 0.1596 0.2450      5.4155      5.6523|
|  7:  2.6246 -  2.4938 0.98   1293  151 0.1600 0.1992      5.3662      5.5366|
|  8:  2.4938 -  2.3857 0.99   1334  139 0.1546 0.1989      5.2902      5.4804|
|  9:  2.3857 -  2.2942 0.99   1327  152 0.1530 0.2220      5.2071      5.4778|
| 10:  2.2942 -  2.2152 0.98   1317  141 0.1441 0.2082      5.1487      5.3552|
| 11:  2.2152 -  2.1462 0.97   1299  146 0.1453 0.2119      5.0904      5.3773|
| 12:  2.1462 -  2.0850 0.99   1297  153 0.1454 0.1862      5.0451      5.2487|
| 13:  2.0850 -  2.0302 0.92   1228  127 0.1479 0.2082      4.9563      5.1996|
| 14:  2.0302 -  1.9808 0.27    351   44 0.1304 0.1826      4.8609      4.9818|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0593 -  4.7279  1438   159  0.93  10.02   0.96     0.94       8206.56|
|  2:  4.7279 -  3.7721  1383   155  0.94   9.88   1.02     1.00      11408.16|
|  3:  3.7721 -  3.3010  1348   149  0.91  14.47   1.02     1.01      14845.94|
|  4:  3.3010 -  3.0018  1349   144  0.89  17.33   1.01     1.00      14738.82|
|  5:  3.0018 -  2.7881  1334   151  0.86  20.16   1.01     0.98      12601.88|
|  6:  2.7881 -  2.6246  1332   148  0.86  20.91   0.98     0.93      10503.07|
|  7:  2.6246 -  2.4938  1293   151  0.87  19.30   0.99     0.95       8950.73|
|  8:  2.4938 -  2.3857  1334   139  0.87  19.82   1.00     0.96       8178.02|
|  9:  2.3857 -  2.2942  1327   152  0.87  19.36   1.00     0.96       6956.20|
| 10:  2.2942 -  2.2152  1317   141  0.86  20.08   1.01     0.96       6556.82|
| 11:  2.2152 -  2.1462  1299   146  0.87  19.65   1.00     0.95       5862.71|
| 12:  2.1462 -  2.0850  1297   153  0.87  19.47   1.00     1.00       5410.57|
| 13:  2.0850 -  2.0302  1228   127  0.87  19.77   0.99     0.97       4500.66|
| 14:  2.0302 -  1.9808   351    44  0.89  17.33   0.96     0.91       3522.73|
|alpha:            min =        0.91 max =            1.01 mean =         0.97|
|beta:             min =     3522.73 max =        14845.94 mean =      9076.57|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.86 mean =        17.60|
|phase err.(test): min =        0.00 max =           89.68 mean =        16.92|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1400   r_free= 0.1860   ksol= 0.33   Bsol= 66.74   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.30,0.38,0.92,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.333704                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1400   r_free= 0.1860   ksol= 0.33   Bsol= 66.74   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.30,0.38,0.92,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.333704                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0593 -  4.7279 0.99   1438  159 0.1059 0.1441      5.4644      5.6554|
|  2:  4.7279 -  3.7721 0.99   1383  155 0.0988 0.1220      5.5589      5.7584|
|  3:  3.7721 -  3.3010 0.99   1348  149 0.1325 0.1884      5.6697       6.024|
|  4:  3.3010 -  3.0018 0.99   1349  144 0.1546 0.1886      5.6431      5.7776|
|  5:  3.0018 -  2.7881 0.98   1334  151 0.1736 0.1877      5.5397      5.6563|
|  6:  2.7881 -  2.6246 0.99   1332  148 0.1594 0.2444       5.414      5.6496|
|  7:  2.6246 -  2.4938 0.98   1293  151 0.1599 0.1991      5.3656      5.5359|
|  8:  2.4938 -  2.3857 0.99   1334  139 0.1542 0.1988      5.2893      5.4809|
|  9:  2.3857 -  2.2942 0.99   1327  152 0.1528 0.2222      5.2066      5.4777|
| 10:  2.2942 -  2.2152 0.98   1317  141 0.1439 0.2087      5.1481      5.3574|
| 11:  2.2152 -  2.1462 0.97   1299  146 0.1452 0.2116      5.0903      5.3759|
| 12:  2.1462 -  2.0850 0.99   1297  153 0.1454 0.1862      5.0451      5.2494|
| 13:  2.0850 -  2.0302 0.92   1228  127 0.1483 0.2073      4.9561      5.1978|
| 14:  2.0302 -  1.9808 0.27    351   44 0.1303 0.1821      4.8603      4.9811|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0593 -  4.7279  1438   159  0.93  10.44   0.96     0.93       8575.89|
|  2:  4.7279 -  3.7721  1383   155  0.94  10.00   1.01     1.00      11626.76|
|  3:  3.7721 -  3.3010  1348   149  0.91  14.48   1.02     1.01      14944.45|
|  4:  3.3010 -  3.0018  1349   144  0.89  17.35   1.01     0.99      14730.16|
|  5:  3.0018 -  2.7881  1334   151  0.86  20.13   1.00     0.97      12585.66|
|  6:  2.7881 -  2.6246  1332   148  0.86  20.85   0.97     0.93      10460.71|
|  7:  2.6246 -  2.4938  1293   151  0.87  19.28   0.99     0.95       8936.68|
|  8:  2.4938 -  2.3857  1334   139  0.87  19.80   0.99     0.95       8172.07|
|  9:  2.3857 -  2.2942  1327   152  0.87  19.35   0.99     0.95       6962.18|
| 10:  2.2942 -  2.2152  1317   141  0.86  20.08   1.00     0.95       6561.54|
| 11:  2.2152 -  2.1462  1299   146  0.87  19.65   0.99     0.94       5874.05|
| 12:  2.1462 -  2.0850  1297   153  0.87  19.45   0.99     0.99       5407.69|
| 13:  2.0850 -  2.0302  1228   127  0.87  19.73   0.97     0.96       4487.07|
| 14:  2.0302 -  1.9808   351    44  0.89  17.30   0.95     0.90       3504.93|
|alpha:            min =        0.90 max =            1.01 mean =         0.96|
|beta:             min =     3504.93 max =        14944.45 mean =      9124.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.76 mean =        17.63|
|phase err.(test): min =        0.00 max =           89.23 mean =        16.93|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.144)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.93    92.73   16.25    None  None   None       |
|    all(noH): 2823   0      0.93    92.73   16.25    None  None   None       |
|    Sol.    : 438    0      3.15    89.60   41.50    None  None   None       |
|    Mac.    : 2385   0      0.93    92.73   11.61    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:     0.927 -  10.108: 1355   |   5:    46.829 -  56.010:   94        |
|      1:    10.108 -  19.288:  830   |   6:    56.010 -  65.190:   62        |
|      2:    19.288 -  28.468:  205   |   7:    65.190 -  74.370:   41        |
|      3:    28.468 -  37.649:  115   |   8:    74.370 -  83.551:   12        |
|      4:    37.649 -  46.829:  103   |   9:    83.551 -  92.731:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 345         
Filter by distance & map next to the model:
   mapped sites are within: 0.659 - 5.235
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 343 from: 345
   mapped sites are within: 0.734 - 5.235

peak=    7.818 closest distance to " O   GLN A  11 " =    1.132
peak=    7.796 closest distance to " CB  VAL A 230 " =    1.444
peak=    7.386 closest distance to " O   HOH Z  57 " =    1.238
peak=    6.966 closest distance to " O   HOH Z 396 " =    1.409
peak=    6.505 closest distance to " OD1 ASN A 301 " =    1.113
peak=    6.359 closest distance to " O   HOH Z 120 " =    1.471
peak=    6.183 closest distance to " CG1 ILE A 234 " =    1.449
peak=    5.840 closest distance to " O   HOH Z 404 " =    1.564
peak=    5.675 closest distance to " O   HOH Z 117 " =    1.434
peak=    5.619 closest distance to " O   HOH Z 210 " =    1.680
peak=    5.572 closest distance to " O   HOH Z 403 " =    2.186
peak=    5.264 closest distance to " O   HOH Z 248 " =    1.732
peak=    5.094 closest distance to " CG1 VAL A 296 " =    1.241
peak=    5.006 closest distance to " O   HOH Z 128 " =    1.991
peak=    4.944 closest distance to " O   HOH Z 154 " =    1.912
peak=    4.927 closest distance to " O   HOH Z 116 " =    1.587
peak=    4.898 closest distance to " O   HOH Z 124 " =    1.550
peak=    4.836 closest distance to " CG  LEU A   5 " =    1.387
peak=    4.826 closest distance to " O   HOH Z 431 " =    1.790
peak=    4.813 closest distance to " O   HOH Z 422 " =    1.025
peak=    4.811 closest distance to " CG  PRO A 280 " =    0.901
peak=    4.798 closest distance to " O   HOH Z  53 " =    1.204
peak=    4.792 closest distance to " CD2 TRP A 179 " =    1.239
peak=    4.749 closest distance to " NH2 ARG A 156 " =    1.171
peak=    4.729 closest distance to " CB  SER A  63 " =    1.181
peak=    4.714 closest distance to " O   HOH Z 425 " =    1.720
peak=    4.670 closest distance to " CD2 LEU A 228 " =    1.276
peak=    4.623 closest distance to " CB  VAL A 230 " =    1.246
peak=    4.599 closest distance to " O   HOH Z 412 " =    3.311
peak=    4.567 closest distance to " O   HOH Z 126 " =    1.724
peak=    4.548 closest distance to " NE2 GLN A  11 " =    1.070
peak=    4.492 closest distance to " NH2 ARG A  56 " =    2.194
peak=    4.490 closest distance to " CG AARG A 275 " =    1.141
peak=    4.474 closest distance to " N   SER A 164 " =    0.969
peak=    4.446 closest distance to " CD  ARG A  36 " =    1.075
peak=    4.434 closest distance to " O   HOH Z  54 " =    1.121
peak=    4.431 closest distance to " O   HOH Z 146 " =    1.645
peak=    4.410 closest distance to " CB  VAL A 296 " =    1.428
peak=    4.399 closest distance to " CB  ARG A 275 " =    0.826
peak=    4.394 closest distance to " O   HOH Z 142 " =    2.531
peak=    4.391 closest distance to " O   HOH Z 102 " =    1.648
peak=    4.316 closest distance to " CB  GLN A 183 " =    1.201
peak=    4.309 closest distance to " OE1 GLU A   2 " =    1.333
peak=    4.266 closest distance to " CB  ALA A 299 " =    1.201
peak=    4.242 closest distance to " O   HOH Z 130 " =    2.533
peak=    4.232 closest distance to " O   HOH Z 193 " =    1.683
peak=    4.219 closest distance to " O   HOH Z 357 " =    2.197
peak=    4.208 closest distance to " CB  ASN A 285 " =    0.959
peak=    4.183 closest distance to " CB  TRP A 179 " =    1.350
peak=    4.182 closest distance to " O   HOH Z 234 " =    3.507
peak=    4.172 closest distance to " CB  GLN A 223 " =    1.491
peak=    4.146 closest distance to " O   HOH Z  76 " =    1.193
peak=    4.134 closest distance to " O   HOH Z 415 " =    1.246
peak=    4.123 closest distance to " O   HOH Z 183 " =    1.935
peak=    4.121 closest distance to " O   HOH Z 139 " =    1.313
peak=    4.118 closest distance to " OE1 GLN A  55 " =    1.518
peak=    4.115 closest distance to " NH1AARG A 145 " =    1.298
peak=    4.112 closest distance to " CG  PRO A  54 " =    1.288
peak=    4.100 closest distance to " O   HOH Z 426 " =    1.252
peak=    4.093 closest distance to " CE  LYS A 119 " =    1.398
peak=    4.086 closest distance to " CB  GLU A 175 " =    1.266
peak=    4.067 closest distance to " CD  ARG A  36 " =    1.150
peak=    4.065 closest distance to " NH2AARG A 145 " =    1.104
peak=    4.033 closest distance to " CG1 ILE A 120 " =    1.053
peak=    4.018 closest distance to " O   ASP A 124 " =    1.561
peak=    4.005 closest distance to " CB  SER A  62 " =    1.033
peak=    3.999 closest distance to " OE1 GLN A  11 " =    2.253
peak=    3.997 closest distance to " O   HOH Z 394 " =    1.836
peak=    3.987 closest distance to " ND2 ASN A 249 " =    2.270
peak=    3.980 closest distance to " NE2 HIS A 115 " =    1.209
peak=    3.975 closest distance to " CA  ARG A 195 " =    1.189
peak=    3.972 closest distance to " CD  ARG A  36 " =    1.292
peak=    3.971 closest distance to " CD  LYS A 166 " =    1.690
peak=    3.964 closest distance to " CB  ASN A 148 " =    1.313
peak=    3.937 closest distance to " CG  LEU A 228 " =    1.340
peak=    3.915 closest distance to " CB  THR A  31 " =    1.367
peak=    3.909 closest distance to " CA  TYR A  30 " =    0.955
peak=    3.906 closest distance to " CA  VAL A  41 " =    0.904
peak=    3.904 closest distance to " O   HOH Z  44 " =    2.320
peak=    3.899 closest distance to " CG2 VAL A 197 " =    1.202
peak=    3.885 closest distance to " O   HOH Z 415 " =    1.527
peak=    3.878 closest distance to " O   HOH Z  49 " =    1.473
peak=    3.841 closest distance to " CG  GLN A  77 " =    0.838
peak=    3.840 closest distance to " CE1 HIS A 108 " =    1.159
peak=    3.836 closest distance to " O   HOH Z  80 " =    2.365
peak=    3.820 closest distance to " O   ASP A 200 " =    1.592
peak=    3.802 closest distance to " CA  SER A  12 " =    1.356
peak=    3.800 closest distance to " CZ  PHE A 218 " =    1.177
peak=    3.799 closest distance to " O   ALA A 165 " =    1.284
peak=    3.796 closest distance to " O   HOH Z 401 " =    1.350
peak=    3.780 closest distance to " O   HOH Z 108 " =    1.364
peak=    3.777 closest distance to " O   HOH Z 209 " =    2.245
peak=    3.772 closest distance to " CB  GLN A  73 " =    1.504
peak=    3.772 closest distance to " CB  ASN A 187 " =    1.199
peak=    3.760 closest distance to " CG2 ILE A 234 " =    1.332
peak=    3.754 closest distance to " O   HOH Z 246 " =    1.488
peak=    3.753 closest distance to " O   HOH Z  38 " =    1.570
peak=    3.752 closest distance to " O   HOH Z  40 " =    1.898
peak=    3.751 closest distance to " O   HOH Z 327 " =    1.679
peak=    3.749 closest distance to " NZ  LYS A  76 " =    0.965
peak=    3.741 closest distance to " CB  VAL A 202 " =    1.276
peak=    3.737 closest distance to " O   HOH Z 111 " =    2.012
peak=    3.733 closest distance to " CA  GLN A  11 " =    0.933
peak=    3.732 closest distance to " CB  ASN A  45 " =    1.216
peak=    3.730 closest distance to " CD  PRO A  54 " =    1.032
peak=    3.720 closest distance to " O   HOH Z 227 " =    1.713
peak=    3.715 closest distance to " CB  MET A  40 " =    0.878
peak=    3.711 closest distance to " NE2 GLN A 194 " =    1.594
peak=    3.711 closest distance to " O   HOH Z 279 " =    1.044
peak=    3.699 closest distance to " CG2 VAL A 296 " =    1.017
peak=    3.696 closest distance to " O   HOH Z 359 " =    1.668
peak=    3.690 closest distance to " O   VAL A  72 " =    1.090
peak=    3.690 closest distance to " O   HOH Z  35 " =    1.765
peak=    3.689 closest distance to " CG  PRO A 243 " =    1.183
peak=    3.687 closest distance to " CG2 THR A 220 " =    0.791
peak=    3.687 closest distance to " O   HOH Z 273 " =    3.083
peak=    3.687 closest distance to " O   HOH Z 427 " =    2.945
peak=    3.685 closest distance to " O   HOH Z  43 " =    1.820
peak=    3.684 closest distance to " NE1 TRP A  92 " =    1.475
peak=    3.680 closest distance to " O   SER A  87 " =    2.383
peak=    3.671 closest distance to " CA  TRP A  85 " =    1.162
peak=    3.662 closest distance to " O   HOH Z 142 " =    1.799
peak=    3.654 closest distance to " CD  ARG A 159 " =    0.855
peak=    3.651 closest distance to " O   HOH Z 214 " =    1.491
peak=    3.647 closest distance to " O   HOH Z 369 " =    1.550
peak=    3.647 closest distance to " O   HOH Z 277 " =    1.263
peak=    3.639 closest distance to " O   ARG A  14 " =    1.630
peak=    3.633 closest distance to " O   HOH Z  63 " =    2.139
peak=    3.631 closest distance to " CB BVAL A  41 " =    1.235
peak=    3.624 closest distance to " O   HOH Z 141 " =    1.615
peak=    3.623 closest distance to " O   HOH Z 433 " =    2.067
peak=    3.623 closest distance to " CG1 ILE A  33 " =    1.270
peak=    3.612 closest distance to " CZ3 TRP A 266 " =    1.163
peak=    3.601 closest distance to " O   HOH Z 158 " =    1.354
peak=    3.591 closest distance to " CA  ALA A 100 " =    1.240
peak=    3.591 closest distance to " N   ASN A  39 " =    1.340
peak=    3.583 closest distance to " O   GLU A   2 " =    1.589
peak=    3.579 closest distance to " CD  LYS A 289 " =    1.125
peak=    3.578 closest distance to " O   HOH Z 435 " =    1.965
peak=    3.578 closest distance to " OD2 ASP A 298 " =    0.868
peak=    3.575 closest distance to " CD  GLN A  73 " =    1.223
peak=    3.573 closest distance to " CB  MET A 105 " =    1.124
peak=    3.559 closest distance to " O   HOH Z 423 " =    1.806
peak=    3.555 closest distance to " OG  SER A  62 " =    2.706
peak=    3.554 closest distance to " O   HOH Z 299 " =    4.181
peak=    3.553 closest distance to " O   HOH Z 213 " =    1.463
peak=    3.547 closest distance to " O   HOH Z 388 " =    1.200
peak=    3.543 closest distance to " O   HOH Z 277 " =    2.782
peak=    3.543 closest distance to " O   HOH Z 301 " =    1.685
peak=    3.540 closest distance to " CG2AVAL A  72 " =    1.776
peak=    3.538 closest distance to " ND2 ASN A 301 " =    0.962
peak=    3.537 closest distance to " CZ  PHE A  38 " =    1.137
peak=    3.535 closest distance to " CG  ARG A 138 " =    1.457
peak=    3.534 closest distance to " O   HOH Z 251 " =    1.496
peak=    3.532 closest distance to " CB  PRO A  54 " =    0.937
peak=    3.530 closest distance to " CG  GLN A  11 " =    0.875
peak=    3.529 closest distance to " CE1 TYR A 186 " =    1.376
peak=    3.528 closest distance to " CG1 ILE A  20 " =    1.301
peak=    3.526 closest distance to " O   HOH Z 409 " =    3.704
peak=    3.519 closest distance to " O   HOH Z  48 " =    1.764
peak=    3.513 closest distance to " CB  SER A 141 " =    1.126
peak=    3.513 closest distance to " CB  TRP A 150 " =    1.459
peak=    3.493 closest distance to " CA  ASP A 191 " =    1.204
peak=    3.493 closest distance to " O  BHOH Z 338 " =    2.420
peak=    3.490 closest distance to " CB  SER A  26 " =    1.701
peak=    3.486 closest distance to " CB  GLU A 152 " =    1.255
peak=    3.479 closest distance to " CG1 VAL A 153 " =    1.064
peak=    3.479 closest distance to " CB  ARG A 269 " =    1.770
peak=    3.477 closest distance to " O   HOH Z 134 " =    2.197
peak=    3.473 closest distance to " CG  ARG A  66 " =    1.002
peak=    3.463 closest distance to " NH1 ARG A  36 " =    1.306
peak=    3.462 closest distance to " O   ASP A 298 " =    0.942
peak=    3.460 closest distance to " O   HOH Z  88 " =    3.015
peak=    3.459 closest distance to " CG1BVAL A 121 " =    1.401
peak=    3.456 closest distance to " CD  GLN A  88 " =    0.972
peak=    3.452 closest distance to " ND2 ASN A 110 " =    1.340
peak=    3.447 closest distance to " O   HOH Z 131 " =    2.434
peak=    3.436 closest distance to " N   ASP A 162 " =    1.216
peak=    3.431 closest distance to " O   HOH Z 368 " =    3.207
peak=    3.431 closest distance to " O   HOH Z 365 " =    2.172
peak=    3.430 closest distance to " O   HOH Z 418 " =    1.712
peak=    3.428 closest distance to " CB  PHE A  16 " =    1.212
peak=    3.424 closest distance to " O   HOH Z 284 " =    2.946
peak=    3.423 closest distance to " CB  TRP A 179 " =    1.645
peak=    3.423 closest distance to " O   HOH Z 126 " =    2.511
peak=    3.422 closest distance to " O   HOH Z  92 " =    1.246
peak=    3.420 closest distance to " O   HOH Z 130 " =    1.080
peak=    3.419 closest distance to " OG  SER A  97 " =    3.279
peak=    3.409 closest distance to " CA  ALA A  51 " =    1.073
peak=    3.407 closest distance to " O   PRO A  90 " =    1.455
peak=    3.404 closest distance to " CA  ARG A  66 " =    0.925
peak=    3.403 closest distance to " CA  CYS A 260 " =    1.440
peak=    3.401 closest distance to " O   HOH Z 199 " =    1.575
peak=    3.393 closest distance to " CD1 TRP A 274 " =    1.181
peak=    3.393 closest distance to " CB  THR A 235 " =    1.270
peak=    3.386 closest distance to " CA  LEU A  83 " =    1.404
peak=    3.386 closest distance to " OG  SER A  62 " =    3.069
peak=    3.385 closest distance to " O   HOH Z 417 " =    3.047
peak=    3.375 closest distance to " O   HOH Z  39 " =    1.550
peak=    3.373 closest distance to " O   HOH Z 370 " =    1.118
peak=    3.373 closest distance to " O   HOH Z 298 " =    5.235
peak=    3.370 closest distance to " O   HOH Z 371 " =    2.837
peak=    3.366 closest distance to " CE3 TRP A  85 " =    1.289
peak=    3.363 closest distance to " CG2 THR A  42 " =    0.869
peak=    3.359 closest distance to " CD  LYS A 119 " =    2.153
peak=    3.356 closest distance to " O   HOH Z 421 " =    1.901
peak=    3.355 closest distance to " CA  THR A 246 " =    0.949
peak=    3.354 closest distance to " O   HOH Z 383 " =    2.112
peak=    3.354 closest distance to " O   HOH Z 414 " =    2.130
peak=    3.353 closest distance to " O   HOH Z 406 " =    1.511
peak=    3.352 closest distance to " CB  PRO A 243 " =    1.137
peak=    3.348 closest distance to " O   HOH Z 419 " =    1.940
peak=    3.345 closest distance to " O   HOH Z 339 " =    1.572
peak=    3.345 closest distance to " CA  ALA A 248 " =    1.159
peak=    3.334 closest distance to " CD  LYS A  76 " =    1.953
peak=    3.333 closest distance to " O   HOH Z  59 " =    1.987
peak=    3.331 closest distance to " CD2 LEU A   5 " =    1.326
peak=    3.319 closest distance to " O   HOH Z 265 " =    1.914
peak=    3.316 closest distance to " CB  VAL A 265 " =    1.291
peak=    3.315 closest distance to " O   HOH Z 342 " =    0.748
peak=    3.314 closest distance to " CB  SER A 146 " =    1.088
peak=    3.313 closest distance to " N   ALA A   1 " =    1.428
peak=    3.309 closest distance to " O   HOH Z 250 " =    1.218
peak=    3.307 closest distance to " O   HOH Z 144 " =    1.743
peak=    3.307 closest distance to " CA  TYR A 116 " =    1.491
peak=    3.307 closest distance to " O   HOH Z   4 " =    1.970
peak=    3.303 closest distance to " CB  GLN A  88 " =    1.354
peak=    3.301 closest distance to " CA  ALA A 295 " =    1.018
peak=    3.297 closest distance to " O   HOH Z 285 " =    2.061
peak=    3.294 closest distance to " O   HOH Z  42 " =    2.501
peak=    3.294 closest distance to " CB  TYR A 116 " =    1.327
peak=    3.294 closest distance to " OG  SER A 245 " =    1.489
peak=    3.294 closest distance to " CA  ILE A 106 " =    0.795
peak=    3.294 closest distance to " O   PRO A 198 " =    1.535
peak=    3.290 closest distance to " N   ASP A 298 " =    1.080
peak=    3.289 closest distance to " O   HOH Z 255 " =    1.413
peak=    3.283 closest distance to " O   HOH Z 132 " =    2.927
peak=    3.282 closest distance to " CG  PRO A 198 " =    1.277
peak=    3.281 closest distance to " CE1 TYR A  30 " =    1.101
peak=    3.280 closest distance to " O   GLY A  91 " =    1.202
peak=    3.279 closest distance to " O   HOH Z  47 " =    1.342
peak=    3.278 closest distance to " NZ  LYS A  48 " =    1.064
peak=    3.275 closest distance to " OG BSER A 164 " =    1.922
peak=    3.274 closest distance to " CB  ASN A  39 " =    0.789
peak=    3.269 closest distance to " O   HOH Z  78 " =    1.709
peak=    3.268 closest distance to " CD  ARG A  24 " =    1.155
peak=    3.267 closest distance to " CB  SER A 288 " =    1.410
peak=    3.266 closest distance to " O   HOH Z 163 " =    2.056
peak=    3.266 closest distance to " CG2 THR A  31 " =    1.034
peak=    3.264 closest distance to " O   HOH Z 289 " =    1.569
peak=    3.260 closest distance to " CB  TYR A  30 " =    1.043
peak=    3.260 closest distance to " CB  TRP A 266 " =    1.054
peak=    3.257 closest distance to " O   HOH Z 395 " =    1.395
peak=    3.257 closest distance to " O   HOH Z 147 " =    1.672
peak=    3.252 closest distance to " O   HOH Z 272 " =    1.932
peak=    3.248 closest distance to " O   HOH Z 196 " =    1.349
peak=    3.245 closest distance to " CA  ASP A 149 " =    1.182
peak=    3.244 closest distance to " CB  ARG A  79 " =    0.885
peak=    3.242 closest distance to " CZ3 TRP A  85 " =    0.906
peak=    3.241 closest distance to " O   HOH Z 132 " =    2.536
peak=    3.240 closest distance to " CD2 LEU A 297 " =    0.845
peak=    3.238 closest distance to " O   HOH Z 152 " =    2.105
peak=    3.237 closest distance to " CA  ILE A 120 " =    1.169
peak=    3.237 closest distance to " CG2 ILE A  33 " =    1.290
peak=    3.229 closest distance to " CA  GLY A 196 " =    0.765
peak=    3.228 closest distance to " CD2 TRP A 179 " =    2.398
peak=    3.225 closest distance to " OG ASER A 134 " =    2.900
peak=    3.221 closest distance to " O   HOH Z 136 " =    1.318
peak=    3.220 closest distance to " NH2 ARG A  56 " =    1.134
peak=    3.217 closest distance to " O   HOH Z   4 " =    1.564
peak=    3.216 closest distance to " CG  LYS A  76 " =    1.062
peak=    3.212 closest distance to " O   THR A 220 " =    1.119
peak=    3.211 closest distance to " O   HOH Z 158 " =    2.962
peak=    3.208 closest distance to " N   GLU A  44 " =    1.354
peak=    3.208 closest distance to " CA  ALA A  21 " =    1.338
peak=    3.207 closest distance to " O   HOH Z 150 " =    2.061
peak=    3.205 closest distance to " N   SER A 271 " =    1.090
peak=    3.204 closest distance to " O   HOH Z 232 " =    2.291
peak=    3.204 closest distance to " CB  SER A 210 " =    1.112
peak=    3.201 closest distance to " CB  GLN A  58 " =    1.199
peak=    3.201 closest distance to " CB  ASN A 142 " =    1.235
peak=    3.195 closest distance to " O   HOH Z 437 " =    2.354
peak=    3.194 closest distance to " NE  ARG A 138 " =    1.203
peak=    3.194 closest distance to " NH2BARG A 190 " =    1.989
peak=    3.189 closest distance to " CB  SER A  97 " =    1.683
peak=    3.187 closest distance to " O   HOH Z 344 " =    3.238
peak=    3.185 closest distance to " O   HOH Z 162 " =    2.432
peak=    3.185 closest distance to " O   HOH Z 155 " =    3.111
peak=    3.183 closest distance to " O   HOH Z  95 " =    1.464
peak=    3.183 closest distance to " O   HOH Z 298 " =    4.386
peak=    3.179 closest distance to " CB  VAL A 126 " =    0.854
peak=    3.179 closest distance to " CG2 ILE A  20 " =    1.486
peak=    3.177 closest distance to " CB  ALA A 100 " =    1.315
peak=    3.175 closest distance to " NZ  LYS A  76 " =    1.810
peak=    3.174 closest distance to " NZ  LYS A 117 " =    2.815
peak=    3.172 closest distance to " CB  ALA A 242 " =    1.026
peak=    3.172 closest distance to " NH1 ARG A 269 " =    0.903
peak=    3.171 closest distance to " OE1 GLN A  58 " =    3.531
peak=    3.169 closest distance to " CB  PRO A  90 " =    1.164
peak=    3.168 closest distance to " CB  GLN A  73 " =    1.316
peak=    3.168 closest distance to " NE2 HIS A 108 " =    0.768
peak=    3.167 closest distance to " CD2 TYR A  68 " =    0.954
peak=    3.166 closest distance to " O   HOH Z 185 " =    1.737
peak=    3.166 closest distance to " O   HOH Z 331 " =    1.134
peak=    3.166 closest distance to " CG2 VAL A 126 " =    1.082
peak=    3.158 closest distance to " NH1 ARG A  14 " =    1.185
peak=    3.158 closest distance to " CB  LYS A 119 " =    1.280
peak=    3.155 closest distance to " O   HOH Z 268 " =    1.573
peak=    3.149 closest distance to " O   HOH Z 236 " =    1.577
peak=    3.148 closest distance to " OH  TYR A 116 " =    1.298
peak=    3.146 closest distance to " OD2 ASP A 298 " =    3.427
peak=    3.143 closest distance to " O   HOH Z 128 " =    1.773
peak=    3.143 closest distance to " O   HOH Z 316 " =    3.060
peak=    3.141 closest distance to " CD1 LEU A   5 " =    1.447
peak=    3.131 closest distance to " O   HOH Z 299 " =    2.284
peak=    3.130 closest distance to " O   HOH Z 189 " =    1.509
peak=    3.128 closest distance to " ND2 ASN A 249 " =    0.921
peak=    3.109 closest distance to " CB  ARG A 156 " =    1.129
peak=    3.108 closest distance to " CB  GLU A 277 " =    0.931
peak=    3.099 closest distance to " O   HOH Z  57 " =    2.273
peak=    3.098 closest distance to " O   HOH Z 327 " =    3.257
peak=    3.097 closest distance to " O   HOH Z 373 " =    1.583
peak=    3.094 closest distance to " CB  GLU A  46 " =    1.100
peak=    3.092 closest distance to " CB  ARG A 190 " =    1.933
peak=    3.090 closest distance to " CB  TYR A 169 " =    0.809
peak=    3.085 closest distance to " O   HOH Z 197 " =    4.748
peak=    3.079 closest distance to " O   HOH Z 435 " =    2.558
peak=    3.079 closest distance to " CD ALYS A 290 " =    1.037
peak=    3.076 closest distance to " O   HOH Z 216 " =    5.116
peak=    3.070 closest distance to " CA  ASN A 217 " =    1.280
peak=    3.069 closest distance to " CD  ARG A 195 " =    1.187
peak=    3.069 closest distance to " O   HOH Z 394 " =    3.911
peak=    3.065 closest distance to " CA  CYS A 260 " =    0.734
peak=    3.059 closest distance to " O   HOH Z 402 " =    1.049
peak=    3.058 closest distance to " N   LYS A 166 " =    0.901
peak=    3.046 closest distance to " CB  SER A  62 " =    3.818
peak=    3.046 closest distance to " CB  LYS A 289 " =    1.205
peak=    3.040 closest distance to " O   HOH Z 214 " =    2.452
peak=    3.027 closest distance to " CB  SER A  26 " =    0.925
peak=    3.027 closest distance to " CB  SER A  97 " =    1.084
peak=    3.025 closest distance to " CZ3 TRP A 274 " =    4.363
peak=    3.025 closest distance to " CG  PHE A 204 " =    0.974
peak=    3.014 closest distance to " CA  SER A  62 " =    0.816

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 222         
Filter by distance & map next to the model:
   mapped sites are within: 0.553 - 5.434
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 222
   mapped sites are within: 0.701 - 5.434

peak=   -5.550 closest distance to " CG2 VAL A 230 " =    0.808
peak=   -4.803 closest distance to " OD1 ASN A 301 " =    0.745
peak=   -4.730 closest distance to " O   GLN A  11 " =    0.879
peak=   -4.505 closest distance to " CD  GLN A  58 " =    0.895
peak=   -4.481 closest distance to " O   HOH Z 400 " =    0.771
peak=   -4.408 closest distance to " CD  ARG A  14 " =    3.169
peak=   -4.349 closest distance to " NH2 ARG A  36 " =    1.076
peak=   -4.236 closest distance to " CD1 PHE A  59 " =    1.904
peak=   -4.194 closest distance to " CG  PRO A 243 " =    1.727
peak=   -4.187 closest distance to " O   HOH Z 411 " =    5.189
peak=   -4.183 closest distance to " CG1 VAL A 112 " =    2.555
peak=   -4.150 closest distance to " CG2BVAL A  41 " =    2.761
peak=   -4.149 closest distance to " O   PRO A 198 " =    1.256
peak=   -4.123 closest distance to " CD  GLN A 223 " =    1.401
peak=   -4.088 closest distance to " CG2 ILE A  49 " =    2.622
peak=   -4.050 closest distance to " CG2BVAL A  41 " =    2.107
peak=   -4.034 closest distance to " O   HOH Z  67 " =    1.307
peak=   -4.024 closest distance to " CG1 VAL A 296 " =    1.017
peak=   -3.983 closest distance to " O   HOH Z  13 " =    1.687
peak=   -3.982 closest distance to " O   HOH Z 221 " =    0.968
peak=   -3.976 closest distance to " C   VAL A 265 " =    1.018
peak=   -3.963 closest distance to " CA  ASP A 298 " =    1.067
peak=   -3.948 closest distance to " CD  GLN A  11 " =    1.137
peak=   -3.880 closest distance to " O   ASP A 298 " =    1.665
peak=   -3.825 closest distance to " O   HOH Z 151 " =    0.951
peak=   -3.821 closest distance to " N   ALA A   1 " =    2.662
peak=   -3.821 closest distance to " O   HOH Z 351 " =    1.790
peak=   -3.817 closest distance to " O   HOH Z  52 " =    2.145
peak=   -3.811 closest distance to " O   HOH Z  37 " =    1.298
peak=   -3.811 closest distance to " O   HOH Z 250 " =    1.833
peak=   -3.810 closest distance to " ND2 ASN A  60 " =    1.431
peak=   -3.806 closest distance to " CB  ALA A 161 " =    2.450
peak=   -3.803 closest distance to " O   HOH Z 174 " =    1.774
peak=   -3.758 closest distance to " O   HOH Z  30 " =    1.473
peak=   -3.749 closest distance to " C   GLY A 133 " =    1.171
peak=   -3.742 closest distance to " CG2 VAL A 189 " =    2.113
peak=   -3.738 closest distance to " CD  ARG A  36 " =    1.003
peak=   -3.738 closest distance to " CZ3 TRP A  70 " =    1.391
peak=   -3.729 closest distance to " O   HOH Z 110 " =    1.454
peak=   -3.728 closest distance to " CA  SER A 276 " =    1.522
peak=   -3.725 closest distance to " O   GLY A 241 " =    2.396
peak=   -3.721 closest distance to " O   HOH Z 388 " =    1.866
peak=   -3.708 closest distance to " N   ALA A 226 " =    2.190
peak=   -3.708 closest distance to " O   HOH Z  60 " =    2.024
peak=   -3.698 closest distance to " O   HOH Z 166 " =    1.565
peak=   -3.681 closest distance to " O   HOH Z 290 " =    0.890
peak=   -3.677 closest distance to " C   ASN A 285 " =    2.262
peak=   -3.672 closest distance to " O   HOH Z 425 " =    0.988
peak=   -3.670 closest distance to " CG  GLN A 103 " =    2.277
peak=   -3.646 closest distance to " OD1 ASN A 148 " =    1.265
peak=   -3.634 closest distance to " O   HOH Z 422 " =    1.237
peak=   -3.627 closest distance to " O   HOH Z 196 " =    1.573
peak=   -3.623 closest distance to " O   HOH Z 103 " =    2.298
peak=   -3.617 closest distance to " O   HOH Z 119 " =    1.878
peak=   -3.614 closest distance to " CA  GLU A 277 " =    1.158
peak=   -3.614 closest distance to " O   HOH Z   7 " =    1.261
peak=   -3.613 closest distance to " O   HOH Z 361 " =    4.357
peak=   -3.612 closest distance to " OD1 ASP A 298 " =    2.368
peak=   -3.604 closest distance to " CD  LYS A 289 " =    2.362
peak=   -3.575 closest distance to " O   HOH Z 401 " =    1.178
peak=   -3.574 closest distance to " CD  ARG A 269 " =    2.570
peak=   -3.569 closest distance to " CZ  TYR A 172 " =    1.934
peak=   -3.568 closest distance to " O   HOH Z 265 " =    1.104
peak=   -3.556 closest distance to " C   THR A 279 " =    1.124
peak=   -3.551 closest distance to " CD2 TYR A  30 " =    2.644
peak=   -3.548 closest distance to " O   HOH Z 432 " =    0.966
peak=   -3.543 closest distance to " O   HOH Z 407 " =    3.083
peak=   -3.542 closest distance to " O   SER A 258 " =    2.381
peak=   -3.540 closest distance to " O   HOH Z 136 " =    1.223
peak=   -3.539 closest distance to " O   HOH Z 124 " =    1.381
peak=   -3.534 closest distance to " OE1 GLN A  88 " =    1.055
peak=   -3.523 closest distance to " O   HOH Z 231 " =    1.999
peak=   -3.520 closest distance to " O   HOH Z 368 " =    1.920
peak=   -3.512 closest distance to " N   ALA A 295 " =    0.949
peak=   -3.507 closest distance to " O   HOH Z 107 " =    0.983
peak=   -3.499 closest distance to " OD2 ASP A 298 " =    0.882
peak=   -3.494 closest distance to " CB  SER A  62 " =    1.120
peak=   -3.489 closest distance to " O   HOH Z 210 " =    0.861
peak=   -3.485 closest distance to " CG2 THR A 182 " =    2.264
peak=   -3.476 closest distance to " CA  GLY A 229 " =    2.440
peak=   -3.461 closest distance to " CE2 PHE A  61 " =    2.568
peak=   -3.449 closest distance to " OXT GLY A 302 " =    2.833
peak=   -3.449 closest distance to " CB  ALA A 248 " =    2.328
peak=   -3.448 closest distance to " O   HOH Z 179 " =    2.262
peak=   -3.441 closest distance to " O   HOH Z 109 " =    3.663
peak=   -3.441 closest distance to " O   HOH Z  17 " =    1.466
peak=   -3.441 closest distance to " O   HOH Z 227 " =    0.786
peak=   -3.436 closest distance to " CG2 VAL A 202 " =    2.681
peak=   -3.432 closest distance to " O   HOH Z 384 " =    1.497
peak=   -3.430 closest distance to " CD2 HIS A 115 " =    1.153
peak=   -3.422 closest distance to " OG  SER A  97 " =    2.354
peak=   -3.415 closest distance to " CA  TRP A 274 " =    1.030
peak=   -3.415 closest distance to " CB  HIS A  86 " =    2.389
peak=   -3.411 closest distance to " CD1 TRP A 179 " =    1.150
peak=   -3.411 closest distance to " CE3 TRP A 150 " =    2.536
peak=   -3.409 closest distance to " O   HOH Z 234 " =    4.044
peak=   -3.408 closest distance to " O   HOH Z 196 " =    2.382
peak=   -3.406 closest distance to " CB  ALA A  43 " =    2.752
peak=   -3.401 closest distance to " CG  GLN A  73 " =    0.919
peak=   -3.401 closest distance to " CA  GLY A 241 " =    3.256
peak=   -3.391 closest distance to " O   HOH Z 423 " =    2.916
peak=   -3.389 closest distance to " O   HOH Z 401 " =    1.404
peak=   -3.388 closest distance to " CG  LEU A   5 " =    0.935
peak=   -3.386 closest distance to " OE2 GLU A 277 " =    2.694
peak=   -3.385 closest distance to " CD  GLN A 223 " =    0.832
peak=   -3.377 closest distance to " O   TRP A  92 " =    2.215
peak=   -3.377 closest distance to " C   LYS A  76 " =    1.797
peak=   -3.368 closest distance to " CA  VAL A 197 " =    0.940
peak=   -3.363 closest distance to " OG  SER A  87 " =    1.799
peak=   -3.362 closest distance to " CZ  ARG A 259 " =    0.879
peak=   -3.362 closest distance to " CD  GLN A  77 " =    0.952
peak=   -3.343 closest distance to " OE2 GLU A 128 " =    1.912
peak=   -3.335 closest distance to " O   SER A 276 " =    1.508
peak=   -3.332 closest distance to " O   HOH Z  10 " =    1.820
peak=   -3.332 closest distance to " CB  ALA A   9 " =    2.505
peak=   -3.330 closest distance to " O   HOH Z  44 " =    0.949
peak=   -3.328 closest distance to " CG  PRO A 280 " =    2.056
peak=   -3.320 closest distance to " O   SER A  95 " =    1.886
peak=   -3.316 closest distance to " OG BSER A 210 " =    1.195
peak=   -3.314 closest distance to " O   HOH Z  31 " =    2.150
peak=   -3.314 closest distance to " O   HOH Z  81 " =    1.459
peak=   -3.308 closest distance to " O   HOH Z 216 " =    1.024
peak=   -3.304 closest distance to " O   HOH Z 157 " =    3.498
peak=   -3.300 closest distance to " N   THR A 235 " =    1.152
peak=   -3.300 closest distance to " O   HOH Z 411 " =    1.593
peak=   -3.295 closest distance to " NE  ARG A 156 " =    1.864
peak=   -3.292 closest distance to " O   HOH Z 131 " =    4.378
peak=   -3.292 closest distance to " O   SER A 273 " =    1.020
peak=   -3.291 closest distance to " O   HOH Z 331 " =    1.390
peak=   -3.289 closest distance to " NE2 GLN A  58 " =    2.129
peak=   -3.287 closest distance to " O   HOH Z 378 " =    1.059
peak=   -3.285 closest distance to " CG1 VAL A 197 " =    2.459
peak=   -3.281 closest distance to " N   SER A   3 " =    2.513
peak=   -3.276 closest distance to " O   HOH Z 313 " =    1.168
peak=   -3.275 closest distance to " O   HOH Z 435 " =    1.155
peak=   -3.274 closest distance to " O   HOH Z   6 " =    2.395
peak=   -3.269 closest distance to " O   HOH Z 114 " =    3.339
peak=   -3.268 closest distance to " CA  GLY A 203 " =    2.341
peak=   -3.265 closest distance to " O   SER A   3 " =    0.896
peak=   -3.262 closest distance to " O   HOH Z 137 " =    1.361
peak=   -3.261 closest distance to " CE  MET A 105 " =    2.232
peak=   -3.261 closest distance to " CG  ASP A 231 " =    0.701
peak=   -3.258 closest distance to " O   HOH Z 269 " =    1.262
peak=   -3.255 closest distance to " O   HOH Z  19 " =    2.246
peak=   -3.255 closest distance to " CG2 ILE A 263 " =    2.135
peak=   -3.254 closest distance to " O   HOH Z  39 " =    2.302
peak=   -3.252 closest distance to " OD2 ASP A 171 " =    1.987
peak=   -3.249 closest distance to " SD  MET A 105 " =    2.489
peak=   -3.247 closest distance to " CD1 ILE A 106 " =    2.129
peak=   -3.238 closest distance to " CD1 LEU A  25 " =    2.597
peak=   -3.237 closest distance to " O   LEU A 300 " =    2.427
peak=   -3.237 closest distance to " O   HOH Z 150 " =    1.563
peak=   -3.235 closest distance to " O   HOH Z 418 " =    1.392
peak=   -3.235 closest distance to " O   HOH Z 144 " =    1.398
peak=   -3.234 closest distance to " CD1 LEU A 167 " =    2.025
peak=   -3.234 closest distance to " CG  ASP A 286 " =    1.305
peak=   -3.229 closest distance to " O   HOH Z 109 " =    1.114
peak=   -3.227 closest distance to " CG  LEU A  83 " =    2.102
peak=   -3.226 closest distance to " O   HOH Z  57 " =    0.886
peak=   -3.219 closest distance to " O   HOH Z 151 " =    1.445
peak=   -3.219 closest distance to " O   HOH Z  35 " =    0.952
peak=   -3.212 closest distance to " O   ALA A  34 " =    2.424
peak=   -3.210 closest distance to " O   HOH Z 153 " =    3.158
peak=   -3.206 closest distance to " CA  SER A 164 " =    2.122
peak=   -3.206 closest distance to " O   HOH Z 108 " =    2.283
peak=   -3.205 closest distance to " O   HOH Z 198 " =    1.251
peak=   -3.204 closest distance to " C   MET A 188 " =    1.093
peak=   -3.203 closest distance to " CD  ARG A 139 " =    1.159
peak=   -3.201 closest distance to " O   HOH Z 176 " =    1.799
peak=   -3.199 closest distance to " NE1 TRP A 266 " =    2.001
peak=   -3.193 closest distance to " O   HOH Z 127 " =    1.578
peak=   -3.192 closest distance to " NE  ARG A  66 " =    4.702
peak=   -3.190 closest distance to " CG  PHE A 283 " =    2.559
peak=   -3.187 closest distance to " O   ASP A 200 " =    1.167
peak=   -3.186 closest distance to " O   ASP A 298 " =    0.900
peak=   -3.174 closest distance to " CD1 TYR A 247 " =    2.479
peak=   -3.173 closest distance to " CB  PHE A 130 " =    1.196
peak=   -3.169 closest distance to " O   ASN A 187 " =    1.611
peak=   -3.168 closest distance to " CD2 LEU A 237 " =    2.398
peak=   -3.164 closest distance to " OD2 ASP A 132 " =    2.497
peak=   -3.164 closest distance to " CG  LYS A 119 " =    2.888
peak=   -3.162 closest distance to " O   HOH Z 426 " =    2.022
peak=   -3.160 closest distance to " CB  ALA A 114 " =    2.623
peak=   -3.158 closest distance to " CA  ASN A 127 " =    1.048
peak=   -3.157 closest distance to " OG  SER A  63 " =    1.001
peak=   -3.153 closest distance to " CA  VAL A 232 " =    2.280
peak=   -3.153 closest distance to " CG  ASN A 110 " =    0.858
peak=   -3.148 closest distance to " SG  CYS A 260 " =    1.884
peak=   -3.148 closest distance to " O   HOH Z 166 " =    1.299
peak=   -3.145 closest distance to " CB  ALA A  10 " =    2.091
peak=   -3.142 closest distance to " O   PHE A  59 " =    2.247
peak=   -3.140 closest distance to " CD2 TYR A 293 " =    1.780
peak=   -3.137 closest distance to " O   VAL A 174 " =    2.228
peak=   -3.127 closest distance to " O   HOH Z 285 " =    1.938
peak=   -3.127 closest distance to " CG  ARG A  24 " =    2.070
peak=   -3.126 closest distance to " O   HOH Z 145 " =    2.655
peak=   -3.125 closest distance to " O   LYS A 117 " =    1.808
peak=   -3.123 closest distance to " CZ  ARG A 156 " =    1.660
peak=   -3.120 closest distance to " O   HOH Z 111 " =    1.981
peak=   -3.119 closest distance to " O   HOH Z 219 " =    4.422
peak=   -3.117 closest distance to " O   HOH Z 269 " =    1.527
peak=   -3.110 closest distance to " O   HOH Z 189 " =    2.143
peak=   -3.108 closest distance to " N   VAL A  72 " =    1.029
peak=   -3.106 closest distance to " CZ  ARG A  79 " =    1.783
peak=   -3.103 closest distance to " O   TYR A  15 " =    1.825
peak=   -3.097 closest distance to " N   VAL A 230 " =    1.024
peak=   -3.095 closest distance to " N   ASP A 272 " =    1.155
peak=   -3.095 closest distance to " C   THR A 264 " =    1.375
peak=   -3.093 closest distance to " O   HOH Z  29 " =    1.351
peak=   -3.089 closest distance to " CG1BVAL A  72 " =    5.434
peak=   -3.087 closest distance to " CG  PRO A 163 " =    2.078
peak=   -3.085 closest distance to " CB  ASN A  45 " =    2.038
peak=   -3.084 closest distance to " C   LEU A 222 " =    0.866
peak=   -3.081 closest distance to " O   HOH Z 236 " =    1.200
peak=   -3.063 closest distance to " O   HOH Z  90 " =    3.252
peak=   -3.063 closest distance to " O   HOH Z 417 " =    1.325
peak=   -3.036 closest distance to " NH2 ARG A  66 " =    1.784

================= 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    :  0.5125 0.5001   6.309776e+00   6.298501e+00
   1_bss:  0.5060 0.5001   6.303986e+00   6.298795e+00
   1_xyz:  0.4464 0.4593   6.248492e+00   6.261660e+00
   1_adp:  0.4061 0.4594   6.197989e+00   6.255875e+00
   1_occ:  0.4053 0.4599   6.197547e+00   6.256509e+00
   2_bss:  0.4026 0.4516   6.197975e+00   6.254762e+00
   2_xyz:  0.3364 0.4093   6.083089e+00   6.198601e+00
   2_adp:  0.3247 0.3976   6.062427e+00   6.177667e+00
   2_occ:  0.3245 0.3975   6.062279e+00   6.177764e+00
   3_bss:  0.3240 0.3961   6.062072e+00   6.177630e+00
   3_xyz:  0.2584 0.3091   5.856436e+00   6.007259e+00
   3_adp:  0.2387 0.2896   5.797800e+00   5.958405e+00
   3_occ:  0.2383 0.2897   5.797190e+00   5.959246e+00
   4_bss:  0.2375 0.2888   5.796062e+00   5.957876e+00
   4_xyz:  0.1935 0.2359   5.599647e+00   5.776827e+00
   4_adp:  0.1759 0.2201   5.526523e+00   5.714663e+00
   4_occ:  0.1758 0.2202   5.526374e+00   5.714727e+00
   5_bss:  0.1759 0.2211   5.528143e+00   5.715906e+00
   5_xyz:  0.1460 0.1923   5.370648e+00   5.584091e+00
   5_adp:  0.1397 0.1851   5.331693e+00   5.545048e+00
   5_occ:  0.1396 0.1852   5.331511e+00   5.545063e+00
   5_bss:  0.1400 0.1860   5.333704e+00   5.546027e+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:  0.291   0.000   6.120  11.959   9.456   0.000   0.000   0.000
   1_xyz:  0.291   0.000   6.120  11.959   9.456   0.000   0.000   0.000
   1_adp:  0.291   0.000   6.120  11.959   9.456   0.000   0.000   0.000
   1_occ:  0.291   0.000   6.120  11.959   9.456   0.000   0.000   0.000
   2_bss:  0.283  20.001   1.982   6.540   4.840   0.000   0.000   0.000
   2_xyz:  0.283  20.001   1.982   6.540   4.840   0.000   0.000   0.000
   2_adp:  0.283  20.001   1.982   6.540   4.840   0.000   0.000   0.000
   2_occ:  0.283  20.001   1.982   6.540   4.840   0.000   0.000   0.000
   3_bss:  0.312  50.000   1.260   4.808   3.202   0.000   0.000   0.000
   3_xyz:  0.312  50.000   1.260   4.808   3.202   0.000   0.000   0.000
   3_adp:  0.312  50.000   1.260   4.808   3.202   0.000   0.000   0.000
   3_occ:  0.312  50.000   1.260   4.808   3.202   0.000   0.000   0.000
   4_bss:  0.319  50.000   0.098   2.797   2.162   0.000   0.000   0.000
   4_xyz:  0.319  50.000   0.098   2.797   2.162   0.000   0.000   0.000
   4_adp:  0.319  50.000   0.098   2.797   2.162   0.000   0.000   0.000
   4_occ:  0.319  50.000   0.098   2.797   2.162   0.000   0.000   0.000
   5_bss:  0.330  66.283  -0.248   1.771   1.902   0.000   0.000   0.000
   5_xyz:  0.330  66.283  -0.248   1.771   1.902   0.000   0.000   0.000
   5_adp:  0.330  66.283  -0.248   1.771   1.902   0.000   0.000   0.000
   5_occ:  0.330  66.283  -0.248   1.771   1.902   0.000   0.000   0.000
   5_bss:  0.331  66.736  -1.297   0.378   0.919   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.573 0.3612  0.4254    81118.569
   1_bss:  63.154 0.3526  0.5370    81215.387
   1_xyz:  55.049 0.4562  0.6799    64924.998
   1_adp:  53.835 0.4714  0.7865    63371.864
   1_occ:  53.921 0.4703  0.7833    63524.961
   2_bss:  53.294 0.4784  0.6874    62798.889
   2_xyz:  47.633 0.5487  0.7897    51047.514
   2_adp:  45.175 0.5797  0.8162    47361.679
   2_occ:  45.203 0.5794  0.8154    47386.165
   3_bss:  44.949 0.5825  0.7838    46976.104
   3_xyz:  33.428 0.7188  0.9326    27437.605
   3_adp:  30.771 0.7495  0.9526    24118.079
   3_occ:  30.792 0.7492  0.9518    24140.722
   4_bss:  30.645 0.7508  0.9080    23939.506
   4_xyz:  23.611 0.8255  0.9617    14760.074
   4_adp:  21.740 0.8448  0.9658    12859.368
   4_occ:  21.747 0.8447  0.9660    12878.278
   5_bss:  21.778 0.8446  0.9481    12958.653
   5_xyz:  18.516 0.8755  0.9684     9670.997
   5_adp:  17.537 0.8848  0.9691     9064.628
   5_occ:  17.535 0.8849  0.9691     9074.755
   5_bss:  17.565 0.8847  0.9621     9123.109
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4266e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4266e+01
   1_xyz:   1.732  0.013  0.108 18.349  0.007  4.122   1.4992e-01
   1_adp:   1.732  0.013  0.108 18.349  0.007  4.122   1.4992e-01
   1_occ:   1.732  0.013  0.108 18.349  0.007  4.122   1.4992e-01
   2_bss:   1.732  0.013  0.108 18.349  0.007  4.122   1.4992e-01
   2_xyz:   1.393  0.010  0.092 17.223  0.005  4.110   1.1399e-01
   2_adp:   1.393  0.010  0.092 17.223  0.005  4.110   1.1399e-01
   2_occ:   1.393  0.010  0.092 17.223  0.005  4.110   1.1399e-01
   3_bss:   1.393  0.010  0.092 17.223  0.005  4.110   1.1399e-01
   3_xyz:   1.315  0.011  0.093 16.070  0.005  4.110   1.0127e-01
   3_adp:   1.315  0.011  0.093 16.070  0.005  4.110   1.0127e-01
   3_occ:   1.315  0.011  0.093 16.070  0.005  4.110   1.0127e-01
   4_bss:   1.315  0.011  0.093 16.070  0.005  4.110   1.0127e-01
   4_xyz:   1.088  0.009  0.076 15.399  0.005  4.126   8.1335e-02
   4_adp:   1.088  0.009  0.076 15.399  0.005  4.126   8.1335e-02
   4_occ:   1.088  0.009  0.076 15.399  0.005  4.126   8.1335e-02
   5_bss:   1.088  0.009  0.076 15.399  0.005  4.126   8.1335e-02
   5_xyz:   1.135  0.009  0.085 15.331  0.004  4.117   7.5813e-02
   5_adp:   1.135  0.009  0.085 15.331  0.004  4.117   7.5813e-02
   5_occ:   1.135  0.009  0.085 15.331  0.004  4.117   7.5813e-02
   5_bss:   1.135  0.009  0.085 15.331  0.004  4.117   7.5813e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0344e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0344e+00
   1_xyz:  15.595  0.158  0.481 87.627  0.059  2.248   1.0526e-01
   1_adp:  15.595  0.158  0.481 87.627  0.059  2.248   1.0526e-01
   1_occ:  15.595  0.158  0.481 87.627  0.059  2.248   1.0526e-01
   2_bss:  15.595  0.158  0.481 87.627  0.059  2.248   1.0526e-01
   2_xyz:   8.459  0.088  0.289 87.405  0.036  2.132   6.9219e-02
   2_adp:   8.459  0.088  0.289 87.405  0.036  2.132   6.9219e-02
   2_occ:   8.459  0.088  0.289 87.405  0.036  2.132   6.9219e-02
   3_bss:   8.459  0.088  0.289 87.405  0.036  2.132   6.9219e-02
   3_xyz:   8.292  0.071  0.352 84.661  0.039  2.161   1.0470e-01
   3_adp:   8.292  0.071  0.352 84.661  0.039  2.161   1.0470e-01
   3_occ:   8.292  0.071  0.352 84.661  0.039  2.161   1.0470e-01
   4_bss:   8.292  0.071  0.352 84.661  0.039  2.161   1.0470e-01
   4_xyz:   6.691  0.076  0.245 84.835  0.043  2.200   1.8570e-01
   4_adp:   6.691  0.076  0.245 84.835  0.043  2.200   1.8570e-01
   4_occ:   6.691  0.076  0.245 84.835  0.043  2.200   1.8570e-01
   5_bss:   6.691  0.076  0.245 84.835  0.043  2.200   1.8570e-01
   5_xyz:   7.486  0.049  0.421 79.699  0.033  2.211   5.2282e-02
   5_adp:   7.486  0.049  0.421 79.699  0.033  2.211   5.2282e-02
   5_occ:   7.486  0.049  0.421 79.699  0.033  2.211   5.2282e-02
   5_bss:   7.486  0.049  0.421 79.699  0.033  2.211   5.2282e-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: 119.23   0.00  17.49  91.96   0.00  15.54 119.23   0.00  28.09
   1_occ: 119.23   0.00  17.49  91.96   0.00  15.54 119.23   0.00  28.09
   2_bss: 119.23   0.00  17.49  91.96   0.00  15.54 119.23   0.00  28.09
   2_xyz: 119.23   0.00  17.49  91.96   0.00  15.54 119.23   0.00  28.09
   2_adp: 112.70   0.00  15.16  73.69   0.00  12.91 112.70   0.00  27.43
   2_occ: 112.70   0.00  15.16  73.69   0.00  12.91 112.70   0.00  27.43
   3_bss: 112.70   0.00  15.16  73.69   0.00  12.91 112.70   0.00  27.43
   3_xyz: 112.70   0.00  15.16  73.69   0.00  12.91 112.70   0.00  27.43
   3_adp: 150.50   0.00  14.79 150.50   0.00  11.78 109.04   1.00  31.19
   3_occ: 150.50   0.00  14.79 150.50   0.00  11.78 109.04   1.00  31.19
   4_bss: 150.50   0.00  14.79 150.50   0.00  11.78 109.04   1.00  31.19
   4_xyz: 150.50   0.00  14.79 150.50   0.00  11.78 109.04   1.00  31.19
   4_adp:  93.61   0.00  15.70  89.73   0.00  11.24  93.61   2.47  39.98
   4_occ:  93.61   0.00  15.70  89.73   0.00  11.24  93.61   2.47  39.98
   5_bss:  93.61   0.00  15.70  89.73   0.00  11.24  93.61   2.47  39.98
   5_xyz:  93.61   0.00  15.70  89.73   0.00  11.24  93.61   2.47  39.98
   5_adp:  91.80   0.00  15.32  91.80   0.00  10.69  88.67   2.22  40.58
   5_occ:  91.80   0.00  15.32  91.80   0.00  10.69  88.67   2.22  40.58
   5_bss:  92.73   0.93  16.25  92.73   0.93  11.61  89.60   3.15  41.50
------------------------------------------------------------------------
 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:    1.209    0.015    0.410
   1_adp:    1.209    0.015    0.410
   1_occ:    1.209    0.015    0.410
   2_bss:    1.209    0.015    0.410
   2_xyz:    1.550    0.039    0.601
   2_adp:    1.550    0.039    0.601
   2_occ:    1.550    0.039    0.601
   3_bss:    1.550    0.039    0.601
   3_xyz:    1.794    0.041    0.771
   3_adp:    1.794    0.041    0.771
   3_occ:    1.794    0.041    0.771
   4_bss:    1.794    0.041    0.771
   4_xyz:    2.084    0.081    0.853
   4_adp:    2.084    0.081    0.853
   4_occ:    2.084    0.081    0.853
   5_bss:    2.084    0.081    0.853
   5_xyz:    2.153    0.055    0.914
   5_adp:    2.153    0.055    0.914
   5_occ:    2.153    0.055    0.914
   5_bss:    2.153    0.055    0.914
------------------------------------------------------------------------

CPU time actual refinement: 373.03


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/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_481/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_481/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 372.88 
  Macro-tasks:
    bulk solvent and scale       = 48.56  
    individual site refinement   = 159.98 
    weights calculation          = 32.54  
    collect and process          = 6.47   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 247.67 
  Micro-tasks:
    mask                            = 2.98   
    f_calc                          = 116.85 
    alpha_beta                      = 8.47   
    target                          = 1.17   
    gradients_wrt_atomic_parameters = 128.56 
    fmodel                         = 8.22   
    r_factors                      = 0.32   
    phase_errors                   = 9.96   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 276.77 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.098 micro seconds
Total CPU time: 6.44 minutes
from_scatterers_fft:    679 calls, 116.39 s
gradients_fft:          624 calls, 114.20 s

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

# Date 2008-01-16 Time 01:40:51 PST -0800 (1200476451.09 s)
Start R-work = 0.5125, R-free = 0.5001 (no bulk solvent and anisotropic scale)
Final R-work = 0.1569, R-free = 0.2007 (no bulk solvent and anisotropic scale)

Start R-work = 0.5060, R-free = 0.5001
Final R-work = 0.1400, R-free = 0.1860