# Date 2008-01-16 Time 02:46:03 PST -0800 (1200480363.71 s)
#phil __OFF__

Command line arguments: "../970.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 32157
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 970

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.3037, 45.7567, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.30, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 45.7567, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0929 1.95275
Completeness in resolution range: 0.940965
Completeness with d_max=infinity: 0.93826

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0929
                             d_min =   1.9527

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 45.7567, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0929 1.95275
Completeness in resolution range: 0.940965
Completeness with d_max=infinity: 0.93826

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0933 -  4.1801 [2183/2210]  1967   216   9.9%
  bin  2:  4.1801 -  3.3296 [2095/2115]  1885   210  10.0%
  bin  3:  3.3296 -  2.9121 [2078/2097]  1869   209  10.1%
  bin  4:  2.9121 -  2.6474 [2042/2072]  1835   207  10.1%
  bin  5:  2.6474 -  2.4585 [2054/2073]  1858   196   9.5%
  bin  6:  2.4585 -  2.3141 [2021/2046]  1805   216  10.7%
  bin  7:  2.3141 -  2.1986 [2033/2061]  1832   201   9.9%
  bin  8:  2.1986 -  2.1032 [1999/2035]  1805   194   9.7%
  bin  9:  2.1032 -  2.0224 [1999/2051]  1802   197   9.9%
  bin 10:  2.0224 -  1.9527 [1085/2058]   972   113  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/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:
        1.38 -     2.09: 16
        2.09 -     2.79: 712
        2.79 -     3.49: 4577
        3.49 -     4.20: 9464
        4.20 -     4.90: 13927
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.385 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.643 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " OG BSER A 216 " - " O   HOH Z 113 "  1.779 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28691 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_970/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/model_refine_001.geo

CPU time processing inputs: 9.54


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 45.75675 85.09415 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5117   r_free= 0.5060   ksol= 0.00   Bsol= 0.00   scale= 0.774    |
|                                                                             |
| 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:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.309496                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0933 -  4.6630 0.99   1416  161 0.4428 0.4703       6.658      6.7363|
|  2:  4.6630 -  3.7194 0.99   1366  148 0.4554 0.4283      6.8774      6.8338|
|  3:  3.7194 -  3.2546 0.99   1330  144 0.4841 0.4654      6.7261      6.7606|
|  4:  3.2546 -  2.9595 0.99   1346  158 0.5145 0.4969      6.5743      6.5074|
|  5:  2.9595 -  2.7488 0.99   1315  145 0.5270 0.5642      6.3912      6.4269|
|  6:  2.7488 -  2.5875 0.99   1331  142 0.5438 0.5347      6.2983      6.2253|
|  7:  2.5875 -  2.4585 0.99   1310  140 0.5449 0.4943      6.2613      6.2019|
|  8:  2.4585 -  2.3519 0.98   1282  154 0.5418 0.5213      6.1815      6.1925|
|  9:  2.3519 -  2.2617 0.98   1303  144 0.5417 0.5083      6.1438      6.1382|
| 10:  2.2617 -  2.1839 1.00   1291  153 0.5381 0.5529      6.0959      6.0951|
| 11:  2.1839 -  2.1158 0.98   1308  135 0.5323 0.5327      6.0463      6.0703|
| 12:  2.1158 -  2.0555 0.98   1269  151 0.5324 0.5931      5.9598      5.9911|
| 13:  2.0555 -  2.0015 0.93   1217  124 0.5644 0.5004      5.8817      5.8233|
| 14:  2.0015 -  1.9527 0.41    546   60 0.5673 0.4547      5.8612      5.8271|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0933 -  4.6630  1416   161  0.57  45.25   0.77     0.64     113205.53|
|  2:  4.6630 -  3.7194  1366   148  0.61  42.77   0.84     0.71     149673.40|
|  3:  3.7194 -  3.2546  1330   144  0.49  52.83   0.81     0.64     152660.44|
|  4:  3.2546 -  2.9595  1346   158  0.38  61.37   0.77     0.49     132753.47|
|  5:  2.9595 -  2.7488  1315   145  0.27  69.46   0.73     0.35     103558.75|
|  6:  2.7488 -  2.5875  1331   142  0.26  70.85   0.70     0.31      87333.35|
|  7:  2.5875 -  2.4585  1310   140  0.27  70.12   0.73     0.32      73640.29|
|  8:  2.4585 -  2.3519  1282   154  0.29  68.56   0.72     0.35      64779.59|
|  9:  2.3519 -  2.2617  1303   144  0.28  68.77   0.72     0.34      58281.57|
| 10:  2.2617 -  2.1839  1291   153  0.26  70.84   0.74     0.32      54676.24|
| 11:  2.1839 -  2.1158  1308   135  0.21  74.11   0.77     0.27      53766.47|
| 12:  2.1158 -  2.0555  1269   151  0.19  75.83   0.75     0.25      49722.02|
| 13:  2.0555 -  2.0015  1217   124  0.20  74.80   0.72     0.28      41213.60|
| 14:  2.0015 -  1.9527   546    60  0.32  65.95   0.71     0.38      30311.85|
|alpha:            min =        0.25 max =            0.71 mean =         0.41|
|beta:             min =    30311.85 max =       152660.44 mean =     86504.43|
|figures of merit: min =        0.00 max =            1.00 mean =         0.33|
|phase err.(work): min =        0.00 max =           89.99 mean =        64.78|
|phase err.(test): min =        0.00 max =           89.97 mean =        64.90|
|-----------------------------------------------------------------------------|

============================== 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 = 27.087073             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.638   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.371038              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.681   (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:       34 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      180 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      728 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1531 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2678 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3972 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5150 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6616 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7859 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.126 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.382 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    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 = 11.589)------------------------------------------|
|    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: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5147   r_free= 0.5092   ksol= 0.00   Bsol= 0.00   scale= 0.746    |
|                                                                             |
| 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:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.309812                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5035   r_free= 0.4973   ksol= 0.39   Bsol= 20.00   scale= 0.949   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.07,8.58,6.96,0.00,0.00,0.00); trace/3= 7.54                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.306026                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.923767             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.758   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.083854              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.862   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5035      final r-factor (work) = 0.4508          |
| start r-factor (free) = 0.4973      final r-factor (free) = 0.4827          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 122.2380 = 21.92 * 0.50 * 6.3048 + 1.00 * 53.1257                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 68.8428 = 21.92 * 0.50 * 6.2661 + 1.00 * 0.1550                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4508      final r-factor (work) = 0.4180          |
| start r-factor (free) = 0.4827      final r-factor (free) = 0.4814          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.0719 = 2.08 * 1.00 * 6.2661 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.0029 = 2.08 * 1.00 * 6.2295 + 1.00 * 0.0216                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.96   16.48    None  None   None       |
|    all(noH): 2823   0      0.00    99.96   16.48    None  None   None       |
|    Sol.    : 438    0      0.00    95.06   22.75    None  None   None       |
|    Mac.    : 2385   0      0.00    99.96   15.33    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.996: 1040   |   5:    49.982 -  59.979:   46        |
|      1:     9.996 -  19.993:  893   |   6:    59.979 -  69.975:   14        |
|      2:    19.993 -  29.989:  511   |   7:    69.975 -  79.971:    6        |
|      3:    29.989 -  39.986:  203   |   8:    79.971 -  89.968:    2        |
|      4:    39.986 -  49.982:  104   |   9:    89.968 -  99.964:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4180 r_free = 0.4814             target_work(ml) = 6.226         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4179 r_free = 0.4821             target_work(ml) = 6.225         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4179   r_free= 0.4821   ksol= 0.39   Bsol= 20.00   scale= 1.094   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.07,8.58,6.96,0.00,0.00,0.00); trace/3= 7.54                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.225067                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4168   r_free= 0.4770   ksol= 0.36   Bsol= 40.97   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.04,4.88,4.20,0.00,0.00,0.00); trace/3= 4.38                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.225398                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.571588             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.591  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.931188              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.220  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4168      final r-factor (work) = 0.3732          |
| start r-factor (free) = 0.4770      final r-factor (free) = 0.4451          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.1798 = 11.57 * 0.50 * 6.2264 + 1.00 * 0.1550                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.8834 = 11.57 * 0.50 * 6.1858 + 1.00 * 0.0938                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3732      final r-factor (work) = 0.3617          |
| start r-factor (free) = 0.4451      final r-factor (free) = 0.4332          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7822 = 0.93 * 1.00 * 6.1858 + 1.00 * 0.0220                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7334 = 0.93 * 1.00 * 6.1435 + 1.00 * 0.0127                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.69  15.85    None  None   None       |
|    all(noH): 2823   0      0.00    102.69  15.85    None  None   None       |
|    Sol.    : 438    0      0.00    95.84   24.26    None  None   None       |
|    Mac.    : 2385   0      0.00    102.69  14.31    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.269: 1094   |   5:    51.343 -  61.612:   27        |
|      1:    10.269 -  20.537:  958   |   6:    61.612 -  71.881:    7        |
|      2:    20.537 -  30.806:  476   |   7:    71.881 -  82.149:    5        |
|      3:    30.806 -  41.075:  185   |   8:    82.149 -  92.418:    2        |
|      4:    41.075 -  51.343:   66   |   9:    92.418 - 102.687:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3617 r_free = 0.4332             target_work(ml) = 6.133         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3615 r_free = 0.4338             target_work(ml) = 6.133         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3615   r_free= 0.4338   ksol= 0.36   Bsol= 40.97   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.04,4.88,4.20,0.00,0.00,0.00); trace/3= 4.38                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.132790                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3618   r_free= 0.4333   ksol= 0.34   Bsol= 40.97   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.74,2.85,3.14,0.00,0.00,0.00); trace/3= 2.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.134666                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.119819             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.691   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.787939              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.599  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3618      final r-factor (work) = 0.2960          |
| start r-factor (free) = 0.4333      final r-factor (free) = 0.3768          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.5392 = 15.12 * 0.50 * 6.1436 + 1.00 * 0.0939                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.0081 = 15.12 * 0.50 * 6.0709 + 1.00 * 0.1127                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2960      final r-factor (work) = 0.2757          |
| start r-factor (free) = 0.3768      final r-factor (free) = 0.3608          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7959 = 0.79 * 1.00 * 6.0709 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7103 = 0.79 * 1.00 * 5.9609 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.62  15.95    None  None   None       |
|    all(noH): 2823   0      0.00    103.62  15.95    None  None   None       |
|    Sol.    : 438    0      0.00    103.62  30.61    None  None   None       |
|    Mac.    : 2385   0      0.00    99.71   13.26    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.362: 1168   |   5:    51.808 -  62.170:   42        |
|      1:    10.362 -  20.723:  892   |   6:    62.170 -  72.531:    9        |
|      2:    20.723 -  31.085:  425   |   7:    72.531 -  82.893:    2        |
|      3:    31.085 -  41.446:  194   |   8:    82.893 -  93.254:    1        |
|      4:    41.446 -  51.808:   86   |   9:    93.254 - 103.616:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2757 r_free = 0.3608             target_work(ml) = 5.937         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2752 r_free = 0.3602             target_work(ml) = 5.936         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2752   r_free= 0.3602   ksol= 0.34   Bsol= 40.97   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.74,2.85,3.14,0.00,0.00,0.00); trace/3= 2.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.936045                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2744   r_free= 0.3581   ksol= 0.35   Bsol= 52.60   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.52,1.13,1.90,0.00,0.00,0.00); trace/3= 1.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.934647                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.479455              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.582  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.161159              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.294  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2744      final r-factor (work) = 0.2369          |
| start r-factor (free) = 0.3581      final r-factor (free) = 0.3094          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.4618 = 4.48 * 0.50 * 5.9601 + 1.00 * 0.1127                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.2290 = 4.48 * 0.50 * 5.8780 + 1.00 * 0.0640                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2369      final r-factor (work) = 0.2186          |
| start r-factor (free) = 0.3094      final r-factor (free) = 0.2935          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.8388 = 1.16 * 1.00 * 5.8780 + 1.00 * 0.0136                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.7192 = 1.16 * 1.00 * 5.7724 + 1.00 * 0.0166                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.13  16.33    None  None   None       |
|    all(noH): 2823   0      0.00    109.13  16.33    None  None   None       |
|    Sol.    : 438    0      0.68    109.13  38.53    None  None   None       |
|    Mac.    : 2385   0      0.00    104.04  12.25    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.913: 1401   |   5:    54.566 -  65.479:   52        |
|      1:    10.913 -  21.826:  743   |   6:    65.479 -  76.392:   22        |
|      2:    21.826 -  32.740:  262   |   7:    76.392 -  87.305:    1        |
|      3:    32.740 -  43.653:  191   |   8:    87.305 -  98.218:    3        |
|      4:    43.653 -  54.566:  144   |   9:    98.218 - 109.132:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2186 r_free = 0.2935             target_work(ml) = 5.748         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2184 r_free = 0.2930             target_work(ml) = 5.747         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2184   r_free= 0.2930   ksol= 0.35   Bsol= 52.60   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.52,1.13,1.90,0.00,0.00,0.00); trace/3= 1.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.746604                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2185   r_free= 0.2934   ksol= 0.34   Bsol= 52.60   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.98,0.54,1.52,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.746655                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.772935              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.914  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.616032              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.346  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2185      final r-factor (work) = 0.1780          |
| start r-factor (free) = 0.2934      final r-factor (free) = 0.2440          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9521 = 3.77 * 0.50 * 5.7717 + 1.00 * 0.0640                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.7505 = 3.77 * 0.50 * 5.6638 + 1.00 * 0.0659                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1780      final r-factor (work) = 0.1633          |
| start r-factor (free) = 0.2440      final r-factor (free) = 0.2287          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 20.4968 = 3.62 * 1.00 * 5.6638 + 1.00 * 0.0164                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 20.0000 = 3.62 * 1.00 * 5.5260 + 1.00 * 0.0179                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.13  16.88    None  None   None       |
|    all(noH): 2823   0      0.00    118.13  16.88    None  None   None       |
|    Sol.    : 438    0      2.54    114.47  46.94    None  None   None       |
|    Mac.    : 2385   0      0.00    118.13  11.36    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 -  11.813: 1651   |   5:    59.066 -  70.879:   95        |
|      1:    11.813 -  23.626:  605   |   6:    70.879 -  82.692:   44        |
|      2:    23.626 -  35.439:  177   |   7:    82.692 -  94.505:   17        |
|      3:    35.439 -  47.253:  121   |   8:    94.505 - 106.318:    4        |
|      4:    47.253 -  59.066:  105   |   9:   106.318 - 118.131:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1633 r_free = 0.2287             target_work(ml) = 5.492         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1632 r_free = 0.2282             target_work(ml) = 5.491         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1632   r_free= 0.2282   ksol= 0.34   Bsol= 52.60   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.98,0.54,1.52,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.490897                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0933 -  4.6630 0.99   1416  161 0.1127 0.1574      5.5348      5.7609|
|  2:  4.6630 -  3.7194 0.99   1366  148 0.1093 0.1600      5.6817      5.9814|
|  3:  3.7194 -  3.2546 0.99   1330  144 0.1545 0.2117      5.7967      6.1037|
|  4:  3.2546 -  2.9595 0.99   1346  158 0.1762 0.2401      5.7809      5.9616|
|  5:  2.9595 -  2.7488 0.99   1315  145 0.1913 0.2587      5.6679      5.9063|
|  6:  2.7488 -  2.5875 0.99   1331  142 0.1795 0.2710      5.5634      5.7474|
|  7:  2.5875 -  2.4585 0.99   1310  140 0.1937 0.2466      5.5274      5.7256|
|  8:  2.4585 -  2.3519 0.98   1282  154 0.1865 0.2643      5.4743      5.7188|
|  9:  2.3519 -  2.2617 0.98   1303  144 0.1853 0.2577      5.4102      5.6211|
| 10:  2.2617 -  2.1839 1.00   1291  153 0.1688 0.2634      5.3182      5.5663|
| 11:  2.1839 -  2.1158 0.98   1308  135 0.1693 0.2634      5.3038      5.6461|
| 12:  2.1158 -  2.0555 0.98   1269  151 0.1740 0.2480      5.2394      5.4936|
| 13:  2.0555 -  2.0015 0.93   1217  124 0.1900 0.2561      5.1857      5.3702|
| 14:  2.0015 -  1.9527 0.41    546   60 0.1800 0.2364       5.102      5.3301|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0933 -  4.6630  1416   161  0.92  12.08   0.97     0.95      10593.69|
|  2:  4.6630 -  3.7194  1366   148  0.93  11.92   1.04     1.03      15464.06|
|  3:  3.7194 -  3.2546  1330   144  0.88  17.93   1.07     1.07      20794.67|
|  4:  3.2546 -  2.9595  1346   158  0.84  22.27   1.04     1.01      22091.14|
|  5:  2.9595 -  2.7488  1315   145  0.82  24.64   1.01     0.97      18286.08|
|  6:  2.7488 -  2.5875  1331   142  0.81  25.91   1.01     0.93      15975.16|
|  7:  2.5875 -  2.4585  1310   140  0.80  26.30   1.01     0.96      14750.82|
|  8:  2.4585 -  2.3519  1282   154  0.81  25.57   1.00     0.94      12921.92|
|  9:  2.3519 -  2.2617  1303   144  0.81  25.64   1.01     0.94      11415.21|
| 10:  2.2617 -  2.1839  1291   153  0.82  24.65   1.01     0.95       9769.27|
| 11:  2.1839 -  2.1158  1308   135  0.82  25.03   1.04     0.98       9827.23|
| 12:  2.1158 -  2.0555  1269   151  0.81  25.44   1.01     0.97       8880.25|
| 13:  2.0555 -  2.0015  1217   124  0.80  26.85   1.01     0.95       7685.78|
| 14:  2.0015 -  1.9527   546    60  0.82  24.73   1.01     0.94       6133.92|
|alpha:            min =        0.93 max =            1.07 mean =         0.97|
|beta:             min =     6133.92 max =        22091.14 mean =     13557.95|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           90.00 mean =        22.56|
|phase err.(test): min =        0.00 max =           89.57 mean =        21.33|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1635   r_free= 0.2281   ksol= 0.32   Bsol= 53.47   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.73,0.60,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.489716                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1635   r_free= 0.2281   ksol= 0.32   Bsol= 53.47   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.73,0.60,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.489716                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0933 -  4.6630 0.99   1416  161 0.1131 0.1559      5.5218      5.7552|
|  2:  4.6630 -  3.7194 0.99   1366  148 0.1104 0.1586       5.682      5.9783|
|  3:  3.7194 -  3.2546 0.99   1330  144 0.1548 0.2131      5.7984      6.1074|
|  4:  3.2546 -  2.9595 0.99   1346  158 0.1765 0.2406      5.7812      5.9622|
|  5:  2.9595 -  2.7488 0.99   1315  145 0.1908 0.2575      5.6666      5.9048|
|  6:  2.7488 -  2.5875 0.99   1331  142 0.1792 0.2709      5.5624       5.748|
|  7:  2.5875 -  2.4585 0.99   1310  140 0.1939 0.2470      5.5276      5.7263|
|  8:  2.4585 -  2.3519 0.98   1282  154 0.1863 0.2648      5.4745      5.7206|
|  9:  2.3519 -  2.2617 0.98   1303  144 0.1853 0.2574        5.41      5.6192|
| 10:  2.2617 -  2.1839 1.00   1291  153 0.1685 0.2641      5.3179      5.5678|
| 11:  2.1839 -  2.1158 0.98   1308  135 0.1693 0.2634      5.3038      5.6472|
| 12:  2.1158 -  2.0555 0.98   1269  151 0.1738 0.2480       5.239      5.4944|
| 13:  2.0555 -  2.0015 0.93   1217  124 0.1901 0.2554      5.1856      5.3683|
| 14:  2.0015 -  1.9527 0.41    546   60 0.1796 0.2358      5.0992      5.3287|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0933 -  4.6630  1416   161  0.92  11.72   0.97     0.95      10055.68|
|  2:  4.6630 -  3.7194  1366   148  0.93  11.73   1.04     1.02      15164.84|
|  3:  3.7194 -  3.2546  1330   144  0.88  18.01   1.07     1.07      20949.42|
|  4:  3.2546 -  2.9595  1346   158  0.84  22.31   1.04     1.00      22117.33|
|  5:  2.9595 -  2.7488  1315   145  0.82  24.61   1.01     0.96      18249.98|
|  6:  2.7488 -  2.5875  1331   142  0.81  25.89   1.00     0.92      15947.68|
|  7:  2.5875 -  2.4585  1310   140  0.80  26.27   1.01     0.96      14751.29|
|  8:  2.4585 -  2.3519  1282   154  0.81  25.61   0.99     0.94      12954.67|
|  9:  2.3519 -  2.2617  1303   144  0.81  25.67   1.00     0.93      11432.88|
| 10:  2.2617 -  2.1839  1291   153  0.82  24.66   1.01     0.94       9777.65|
| 11:  2.1839 -  2.1158  1308   135  0.82  25.04   1.03     0.97       9845.77|
| 12:  2.1158 -  2.0555  1269   151  0.81  25.45   1.01     0.96       8879.37|
| 13:  2.0555 -  2.0015  1217   124  0.80  26.82   1.00     0.94       7679.96|
| 14:  2.0015 -  1.9527   546    60  0.82  24.61   0.99     0.93       6088.29|
|alpha:            min =        0.92 max =            1.07 mean =         0.97|
|beta:             min =     6088.29 max =        22117.33 mean =     13504.30|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.93 mean =        22.52|
|phase err.(test): min =        0.00 max =           89.95 mean =        21.28|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.589)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.86    118.99  17.75    None  None   None       |
|    all(noH): 2823   0      0.86    118.99  17.75    None  None   None       |
|    Sol.    : 438    0      3.40    115.34  47.81    None  None   None       |
|    Mac.    : 2385   0      0.86    118.99  12.23    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:     0.863 -  12.676: 1651   |   5:    59.928 -  71.741:   95        |
|      1:    12.676 -  24.489:  605   |   6:    71.741 -  83.555:   44        |
|      2:    24.489 -  36.302:  177   |   7:    83.555 -  95.368:   17        |
|      3:    36.302 -  48.115:  121   |   8:    95.368 - 107.181:    4        |
|      4:    48.115 -  59.928:  105   |   9:   107.181 - 118.994:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 347         
Filter by distance & map next to the model:
   mapped sites are within: 0.527 - 5.990
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 344 from: 347
   mapped sites are within: 0.751 - 5.990

peak=    8.484 closest distance to " CB  VAL A 296 " =    1.397
peak=    7.174 closest distance to " O   HOH Z 390 " =    1.856
peak=    6.577 closest distance to " CG2 VAL A 230 " =    1.361
peak=    6.305 closest distance to " O   HOH Z 130 " =    1.705
peak=    6.146 closest distance to " O   HOH Z 415 " =    1.665
peak=    6.087 closest distance to " O   HOH Z 381 " =    1.373
peak=    5.943 closest distance to " O   HOH Z  45 " =    1.187
peak=    5.717 closest distance to " O   SER A  62 " =    1.007
peak=    5.704 closest distance to " NH1 ARG A 138 " =    1.052
peak=    5.700 closest distance to " O   HOH Z 113 " =    1.818
peak=    5.623 closest distance to " O   HOH Z  15 " =    1.182
peak=    5.582 closest distance to " O   HOH Z 268 " =    1.261
peak=    5.577 closest distance to " O   HOH Z 289 " =    1.726
peak=    5.520 closest distance to " O   HOH Z 117 " =    1.448
peak=    5.499 closest distance to " NH2 ARG A  24 " =    0.931
peak=    5.457 closest distance to " CD  ARG A 138 " =    0.997
peak=    5.416 closest distance to " O   HOH Z 178 " =    1.303
peak=    5.415 closest distance to " O   HOH Z 375 " =    1.678
peak=    5.405 closest distance to " O   HOH Z 255 " =    1.208
peak=    5.294 closest distance to " O   HOH Z  61 " =    1.598
peak=    5.153 closest distance to " O   HOH Z 120 " =    1.326
peak=    5.120 closest distance to " O   HOH Z  86 " =    0.961
peak=    5.116 closest distance to " O   HOH Z 387 " =    1.622
peak=    5.008 closest distance to " CE2 PHE A  16 " =    1.110
peak=    4.999 closest distance to " NH1 ARG A  24 " =    0.904
peak=    4.960 closest distance to " O   HOH Z 111 " =    1.575
peak=    4.797 closest distance to " O   HOH Z 138 " =    0.991
peak=    4.784 closest distance to " CB  PRO A  54 " =    1.250
peak=    4.773 closest distance to " O   HOH Z 401 " =    1.405
peak=    4.752 closest distance to " O   HOH Z 403 " =    1.871
peak=    4.740 closest distance to " O   HOH Z 182 " =    1.350
peak=    4.726 closest distance to " OG  SER A 276 " =    0.991
peak=    4.724 closest distance to " O   HOH Z   9 " =    1.567
peak=    4.704 closest distance to " O   PRO A 198 " =    1.429
peak=    4.700 closest distance to " O   HOH Z 400 " =    1.092
peak=    4.679 closest distance to " CD1AILE A 234 " =    1.113
peak=    4.676 closest distance to " O   HOH Z 250 " =    2.074
peak=    4.675 closest distance to " NZ ALYS A 290 " =    1.355
peak=    4.666 closest distance to " O   HOH Z 416 " =    1.733
peak=    4.664 closest distance to " CD1 LEU A   5 " =    1.009
peak=    4.635 closest distance to " O   HOH Z 410 " =    2.027
peak=    4.597 closest distance to " O   HOH Z  65 " =    1.805
peak=    4.579 closest distance to " O   HOH Z 183 " =    1.420
peak=    4.557 closest distance to " CG  ARG A 138 " =    1.164
peak=    4.551 closest distance to " CG  LEU A   5 " =    1.608
peak=    4.543 closest distance to " O   HOH Z  27 " =    1.272
peak=    4.540 closest distance to " CB  ALA A  10 " =    1.098
peak=    4.537 closest distance to " O   HOH Z 124 " =    1.981
peak=    4.532 closest distance to " N   GLY A 287 " =    0.922
peak=    4.508 closest distance to " N   ASN A 285 " =    0.751
peak=    4.468 closest distance to " O   HOH Z  97 " =    1.429
peak=    4.436 closest distance to " O   HOH Z 137 " =    1.216
peak=    4.420 closest distance to " N   SER A  63 " =    0.857
peak=    4.410 closest distance to " O   HOH Z  63 " =    1.803
peak=    4.388 closest distance to " O   HOH Z 363 " =    1.247
peak=    4.383 closest distance to " O   HOH Z 272 " =    1.909
peak=    4.361 closest distance to " OD1 ASP A 286 " =    1.037
peak=    4.360 closest distance to " CB  SER A 216 " =    1.151
peak=    4.359 closest distance to " O   HOH Z  46 " =    1.308
peak=    4.357 closest distance to " OE1 GLN A  88 " =    1.047
peak=    4.353 closest distance to " O   HOH Z 293 " =    1.195
peak=    4.352 closest distance to " O   HOH Z 226 " =    1.264
peak=    4.341 closest distance to " CG  LEU A 167 " =    1.431
peak=    4.330 closest distance to " O   HOH Z  57 " =    1.401
peak=    4.327 closest distance to " O   HOH Z 139 " =    1.843
peak=    4.313 closest distance to " O   HOH Z 359 " =    1.469
peak=    4.298 closest distance to " O   HOH Z  78 " =    1.959
peak=    4.297 closest distance to " N   TYR A  15 " =    1.053
peak=    4.290 closest distance to " NE2 GLN A  11 " =    1.277
peak=    4.286 closest distance to " O   HOH Z 179 " =    0.964
peak=    4.273 closest distance to " O   HOH Z 103 " =    0.875
peak=    4.264 closest distance to " CG1AVAL A 121 " =    1.037
peak=    4.247 closest distance to " ND2 ASN A 285 " =    1.001
peak=    4.244 closest distance to " O   HOH Z   7 " =    1.921
peak=    4.216 closest distance to " O   ASN A 285 " =    0.923
peak=    4.205 closest distance to " O   HOH Z 291 " =    0.944
peak=    4.149 closest distance to " O   HOH Z 144 " =    1.774
peak=    4.139 closest distance to " O   HOH Z  37 " =    1.370
peak=    4.138 closest distance to " OE1 GLU A   2 " =    1.707
peak=    4.125 closest distance to " CD1 LEU A   5 " =    1.325
peak=    4.095 closest distance to " CB  ARG A 275 " =    1.371
peak=    4.086 closest distance to " O   HOH Z 214 " =    1.707
peak=    4.086 closest distance to " CE AMET A  47 " =    1.468
peak=    4.067 closest distance to " O   HOH Z 363 " =    2.573
peak=    4.065 closest distance to " OD1 ASP A  50 " =    1.031
peak=    4.057 closest distance to " O   HOH Z  54 " =    1.608
peak=    4.052 closest distance to " CE1 PHE A  16 " =    1.058
peak=    4.039 closest distance to " O   HOH Z 246 " =    1.602
peak=    4.030 closest distance to " O   HOH Z 424 " =    1.964
peak=    4.025 closest distance to " O   HOH Z 271 " =    2.462
peak=    4.019 closest distance to " O   HOH Z  69 " =    1.462
peak=    4.018 closest distance to " O   HOH Z 357 " =    1.939
peak=    4.012 closest distance to " O   HOH Z  28 " =    1.917
peak=    4.006 closest distance to " NH1 ARG A  56 " =    1.303
peak=    3.991 closest distance to " CZ3 TRP A  70 " =    0.984
peak=    3.990 closest distance to " O   HOH Z  81 " =    1.011
peak=    3.973 closest distance to " CA  ASN A 127 " =    1.232
peak=    3.967 closest distance to " CD2 LEU A 228 " =    1.272
peak=    3.953 closest distance to " CG  PRO A 213 " =    1.240
peak=    3.953 closest distance to " NE2 GLN A  58 " =    5.253
peak=    3.931 closest distance to " O   HOH Z  30 " =    1.596
peak=    3.931 closest distance to " O   HOH Z 361 " =    1.752
peak=    3.929 closest distance to " CB  LEU A 300 " =    0.884
peak=    3.915 closest distance to " O   HOH Z 127 " =    2.007
peak=    3.913 closest distance to " OD1 ASN A  45 " =    1.259
peak=    3.911 closest distance to " O   HOH Z  53 " =    2.162
peak=    3.905 closest distance to " CB  LYS A 290 " =    1.018
peak=    3.903 closest distance to " N   CYS A 260 " =    1.314
peak=    3.900 closest distance to " O   HOH Z 185 " =    1.377
peak=    3.891 closest distance to " N   ARG A  24 " =    1.034
peak=    3.887 closest distance to " OG  SER A  26 " =    1.229
peak=    3.884 closest distance to " CG2 THR A 279 " =    1.239
peak=    3.884 closest distance to " OD1 ASP A 298 " =    2.454
peak=    3.882 closest distance to " CE  MET A  93 " =    1.428
peak=    3.868 closest distance to " N   GLN A  73 " =    1.334
peak=    3.859 closest distance to " O   HOH Z 238 " =    1.257
peak=    3.856 closest distance to " CB  ASN A  60 " =    0.894
peak=    3.847 closest distance to " O   HOH Z 417 " =    1.497
peak=    3.847 closest distance to " O   HOH Z 240 " =    1.802
peak=    3.844 closest distance to " O   HOH Z 374 " =    1.098
peak=    3.844 closest distance to " CD2 TRP A 179 " =    2.235
peak=    3.832 closest distance to " O   HOH Z 368 " =    1.766
peak=    3.821 closest distance to " O   HOH Z  57 " =    2.168
peak=    3.818 closest distance to " O   HOH Z 411 " =    3.277
peak=    3.814 closest distance to " O   HOH Z 350 " =    1.219
peak=    3.811 closest distance to " N   GLY A 136 " =    1.072
peak=    3.806 closest distance to " O   HOH Z 184 " =    2.103
peak=    3.806 closest distance to " CB  VAL A 202 " =    1.706
peak=    3.800 closest distance to " N   GLN A 278 " =    0.999
peak=    3.798 closest distance to " CB  ASP A 124 " =    1.061
peak=    3.796 closest distance to " O   HOH Z 225 " =    1.515
peak=    3.795 closest distance to " OG ASER A 258 " =    3.110
peak=    3.795 closest distance to " CG  GLN A  88 " =    0.908
peak=    3.795 closest distance to " CG2 ILE A 151 " =    1.068
peak=    3.791 closest distance to " O   HOH Z  41 " =    1.069
peak=    3.773 closest distance to " CG2 THR A 294 " =    1.266
peak=    3.773 closest distance to " O   HOH Z 147 " =    2.007
peak=    3.771 closest distance to " CA  LEU A 282 " =    1.031
peak=    3.767 closest distance to " CG  PRO A 243 " =    1.224
peak=    3.761 closest distance to " CG  ARG A  24 " =    0.914
peak=    3.757 closest distance to " NH2 ARG A 269 " =    0.900
peak=    3.742 closest distance to " O   HOH Z 259 " =    2.261
peak=    3.738 closest distance to " CB  VAL A 230 " =    1.327
peak=    3.730 closest distance to " CD ALYS A 290 " =    1.271
peak=    3.729 closest distance to " CD  ARG A  66 " =    2.175
peak=    3.703 closest distance to " O   HOH Z 353 " =    2.085
peak=    3.698 closest distance to " CB  PHE A 225 " =    1.539
peak=    3.692 closest distance to " N   ALA A 154 " =    0.779
peak=    3.691 closest distance to " O   HOH Z 427 " =    2.466
peak=    3.673 closest distance to " N   GLU A   2 " =    1.502
peak=    3.671 closest distance to " CZ3 TRP A 123 " =    1.549
peak=    3.667 closest distance to " CB  ASP A 132 " =    3.729
peak=    3.663 closest distance to " ND2 ASN A 249 " =    1.751
peak=    3.663 closest distance to " O   HOH Z 222 " =    2.040
peak=    3.663 closest distance to " O   HOH Z  59 " =    1.475
peak=    3.662 closest distance to " O   HOH Z 116 " =    1.343
peak=    3.662 closest distance to " O   HOH Z 368 " =    1.071
peak=    3.649 closest distance to " O   HOH Z 358 " =    1.675
peak=    3.641 closest distance to " CB  ILE A 234 " =    0.984
peak=    3.636 closest distance to " CB  PHE A  16 " =    1.129
peak=    3.636 closest distance to " OD2 ASP A 270 " =    1.060
peak=    3.632 closest distance to " O   HOH Z 279 " =    2.773
peak=    3.625 closest distance to " OE1 GLN A 278 " =    1.458
peak=    3.622 closest distance to " C   THR A  18 " =    1.166
peak=    3.622 closest distance to " O   HOH Z 287 " =    2.176
peak=    3.619 closest distance to " CG2 ILE A 234 " =    0.938
peak=    3.616 closest distance to " O   HOH Z 159 " =    1.034
peak=    3.613 closest distance to " O   HOH Z 284 " =    1.436
peak=    3.611 closest distance to " CA  ALA A 295 " =    0.921
peak=    3.609 closest distance to " CB  MET A  47 " =    1.327
peak=    3.605 closest distance to " O   HOH Z 119 " =    1.629
peak=    3.604 closest distance to " CG  LEU A 297 " =    1.042
peak=    3.603 closest distance to " O   HOH Z  43 " =    1.488
peak=    3.602 closest distance to " CA  ASN A 284 " =    1.025
peak=    3.601 closest distance to " O   HOH Z 222 " =    1.454
peak=    3.597 closest distance to " O   ARG A 275 " =    1.003
peak=    3.597 closest distance to " CG1 ILE A 120 " =    1.521
peak=    3.597 closest distance to " O   HOH Z 135 " =    1.926
peak=    3.587 closest distance to " O   HOH Z 126 " =    1.746
peak=    3.585 closest distance to " OG BSER A 258 " =    1.084
peak=    3.581 closest distance to " O   HOH Z 127 " =    1.161
peak=    3.571 closest distance to " N   PHE A 130 " =    1.288
peak=    3.568 closest distance to " O   HOH Z  24 " =    1.949
peak=    3.568 closest distance to " CA  TYR A  30 " =    1.069
peak=    3.567 closest distance to " O   HOH Z 105 " =    1.290
peak=    3.563 closest distance to " OG BSER A  12 " =    0.961
peak=    3.555 closest distance to " ND2 ASN A 284 " =    0.845
peak=    3.541 closest distance to " CA  ARG A  36 " =    1.488
peak=    3.541 closest distance to " O   HOH Z 414 " =    2.099
peak=    3.539 closest distance to " O   HOH Z 233 " =    1.384
peak=    3.536 closest distance to " N   SER A  26 " =    0.807
peak=    3.536 closest distance to " O   HOH Z 172 " =    1.464
peak=    3.535 closest distance to " CB  GLN A 183 " =    1.141
peak=    3.524 closest distance to " CG2 THR A 251 " =    1.727
peak=    3.520 closest distance to " N   LEU A  25 " =    0.857
peak=    3.520 closest distance to " CB  PRO A 198 " =    1.687
peak=    3.520 closest distance to " CG2 THR A 264 " =    0.786
peak=    3.517 closest distance to " O   HOH Z 215 " =    1.603
peak=    3.517 closest distance to " CD2 TYR A 169 " =    1.371
peak=    3.515 closest distance to " N   ALA A  64 " =    0.797
peak=    3.515 closest distance to " CB  LEU A   5 " =    1.206
peak=    3.513 closest distance to " O   HOH Z 431 " =    1.062
peak=    3.510 closest distance to " O   HOH Z 158 " =    2.078
peak=    3.509 closest distance to " CA  TRP A  92 " =    1.318
peak=    3.506 closest distance to " O   ARG A  14 " =    1.082
peak=    3.504 closest distance to " O   HOH Z 161 " =    1.019
peak=    3.499 closest distance to " OD2 ASP A 132 " =    1.971
peak=    3.497 closest distance to " O   HOH Z 225 " =    1.573
peak=    3.495 closest distance to " O   HOH Z 383 " =    1.092
peak=    3.493 closest distance to " CB  GLU A   2 " =    1.139
peak=    3.484 closest distance to " O   ASN A 217 " =    1.180
peak=    3.481 closest distance to " N   SER A 210 " =    0.979
peak=    3.481 closest distance to " O   HOH Z 423 " =    1.789
peak=    3.480 closest distance to " OG ASER A 134 " =    1.314
peak=    3.479 closest distance to " CB  ARG A  79 " =    1.426
peak=    3.477 closest distance to " O   HOH Z 132 " =    1.751
peak=    3.472 closest distance to " NE2 GLN A  73 " =    1.609
peak=    3.464 closest distance to " CB  MET A  40 " =    0.808
peak=    3.464 closest distance to " CB  ASN A 148 " =    1.460
peak=    3.462 closest distance to " O   HOH Z 263 " =    1.399
peak=    3.458 closest distance to " CG1BVAL A 121 " =    1.884
peak=    3.451 closest distance to " NE BARG A 275 " =    1.249
peak=    3.449 closest distance to " CB  ASP A 140 " =    1.266
peak=    3.446 closest distance to " CB  ALA A 233 " =    1.260
peak=    3.443 closest distance to " O   HOH Z 112 " =    1.140
peak=    3.436 closest distance to " CG  PRO A 198 " =    1.419
peak=    3.435 closest distance to " CA  ASP A 124 " =    0.797
peak=    3.429 closest distance to " O  BHOH Z 338 " =    2.220
peak=    3.427 closest distance to " CG2 THR A 246 " =    1.020
peak=    3.426 closest distance to " O   HOH Z 373 " =    1.886
peak=    3.418 closest distance to " CG2 VAL A 296 " =    1.522
peak=    3.418 closest distance to " SD  MET A 188 " =    1.398
peak=    3.414 closest distance to " CA  GLY A  57 " =    1.581
peak=    3.411 closest distance to " O   HOH Z 244 " =    1.685
peak=    3.408 closest distance to " NH1 ARG A  79 " =    0.997
peak=    3.405 closest distance to " CE1 TYR A  15 " =    1.133
peak=    3.395 closest distance to " O   THR A 251 " =    1.080
peak=    3.394 closest distance to " ND2 ASN A  74 " =    0.866
peak=    3.391 closest distance to " O   HOH Z   6 " =    1.839
peak=    3.390 closest distance to " CG2 THR A 221 " =    1.384
peak=    3.377 closest distance to " O   HOH Z 361 " =    2.789
peak=    3.370 closest distance to " O   HOH Z  51 " =    1.627
peak=    3.369 closest distance to " CG  GLN A  77 " =    1.944
peak=    3.368 closest distance to " CB  SER A 276 " =    1.427
peak=    3.366 closest distance to " OD1 ASN A  69 " =    0.949
peak=    3.359 closest distance to " O   HOH Z 186 " =    1.373
peak=    3.358 closest distance to " O   HOH Z 114 " =    1.996
peak=    3.351 closest distance to " O   HOH Z 133 " =    2.166
peak=    3.349 closest distance to " O   HOH Z 429 " =    0.897
peak=    3.349 closest distance to " CZ2 TRP A 266 " =    1.038
peak=    3.346 closest distance to " CB  TRP A 123 " =    1.050
peak=    3.335 closest distance to " O   HOH Z 207 " =    2.597
peak=    3.334 closest distance to " N   ASN A  74 " =    0.769
peak=    3.329 closest distance to " CB  ALA A   8 " =    1.090
peak=    3.327 closest distance to " CG2 THR A 178 " =    1.606
peak=    3.322 closest distance to " CB  ALA A 256 " =    0.915
peak=    3.321 closest distance to " CE3 TRP A 274 " =    1.532
peak=    3.317 closest distance to " O   HOH Z 344 " =    1.137
peak=    3.311 closest distance to " CB  ALA A  43 " =    1.181
peak=    3.309 closest distance to " CB  ASN A 284 " =    0.893
peak=    3.308 closest distance to " O   HOH Z 158 " =    2.156
peak=    3.306 closest distance to " CB  SER A 271 " =    1.238
peak=    3.302 closest distance to " O   HOH Z  32 " =    1.720
peak=    3.301 closest distance to " CB  LYS A  76 " =    0.982
peak=    3.300 closest distance to " O   HOH Z 143 " =    2.179
peak=    3.300 closest distance to " O   ALA A 165 " =    1.246
peak=    3.298 closest distance to " O   HOH Z 302 " =    1.578
peak=    3.295 closest distance to " OE1 GLN A 240 " =    1.516
peak=    3.293 closest distance to " CB  SER A   3 " =    1.345
peak=    3.290 closest distance to " CB  GLN A  73 " =    1.022
peak=    3.285 closest distance to " CB  ASP A 298 " =    1.109
peak=    3.280 closest distance to " SD  MET A  93 " =    1.059
peak=    3.279 closest distance to " CG2 THR A 246 " =    1.954
peak=    3.277 closest distance to " CA  ASN A  74 " =    1.437
peak=    3.270 closest distance to " CB  SER A 210 " =    1.197
peak=    3.269 closest distance to " ND2 ASN A  60 " =    3.116
peak=    3.267 closest distance to " O   HOH Z 418 " =    1.351
peak=    3.262 closest distance to " O   HOH Z 143 " =    1.500
peak=    3.258 closest distance to " O   HOH Z 384 " =    2.227
peak=    3.258 closest distance to " CB  ALA A 137 " =    1.029
peak=    3.256 closest distance to " O   HOH Z  15 " =    2.134
peak=    3.253 closest distance to " O   HOH Z 106 " =    2.455
peak=    3.248 closest distance to " NH2BARG A 145 " =    1.752
peak=    3.245 closest distance to " CD2 LEU A 167 " =    1.363
peak=    3.242 closest distance to " O   HOH Z 279 " =    1.123
peak=    3.241 closest distance to " NE2 GLN A  55 " =    1.066
peak=    3.241 closest distance to " N   VAL A 296 " =    1.943
peak=    3.238 closest distance to " CB  LYS A 181 " =    1.518
peak=    3.236 closest distance to " NH1AARG A 145 " =    1.091
peak=    3.235 closest distance to " CB  ASP A 200 " =    1.131
peak=    3.234 closest distance to " O   HOH Z  69 " =    1.615
peak=    3.234 closest distance to " O   HOH Z 434 " =    5.593
peak=    3.231 closest distance to " N   LYS A 119 " =    0.911
peak=    3.224 closest distance to " NH2 ARG A 138 " =    1.206
peak=    3.221 closest distance to " C   ASN A 209 " =    1.570
peak=    3.221 closest distance to " O   HOH Z 205 " =    0.890
peak=    3.219 closest distance to " CB  TRP A 266 " =    0.987
peak=    3.218 closest distance to " CE  LYS A 166 " =    1.873
peak=    3.216 closest distance to " CB  PHE A  61 " =    1.242
peak=    3.213 closest distance to " O   HOH Z  37 " =    2.298
peak=    3.212 closest distance to " CD1 LEU A 281 " =    0.988
peak=    3.210 closest distance to " CA  ALA A  51 " =    1.327
peak=    3.209 closest distance to " CZ3 TRP A 177 " =    1.002
peak=    3.207 closest distance to " O   HOH Z 371 " =    1.708
peak=    3.203 closest distance to " N   ALA A 295 " =    1.657
peak=    3.201 closest distance to " O   ALA A  84 " =    1.509
peak=    3.198 closest distance to " CD2 LEU A 297 " =    0.903
peak=    3.197 closest distance to " O   HOH Z 380 " =    2.259
peak=    3.197 closest distance to " O   HOH Z 157 " =    2.190
peak=    3.195 closest distance to " O   HOH Z 167 " =    1.732
peak=    3.193 closest distance to " O   HOH Z  94 " =    2.110
peak=    3.192 closest distance to " CG1BVAL A 121 " =    2.273
peak=    3.190 closest distance to " OG1 THR A 246 " =    1.262
peak=    3.187 closest distance to " O   HOH Z 334 " =    1.803
peak=    3.187 closest distance to " NH1BARG A 190 " =    1.556
peak=    3.178 closest distance to " O   HOH Z 204 " =    1.492
peak=    3.164 closest distance to " CA  ALA A  21 " =    1.464
peak=    3.155 closest distance to " O   HOH Z  22 " =    1.962
peak=    3.152 closest distance to " CD  ARG A 269 " =    1.354
peak=    3.149 closest distance to " O   HOH Z 172 " =    5.990
peak=    3.147 closest distance to " O   HOH Z 278 " =    1.260
peak=    3.144 closest distance to " OD1 ASN A  69 " =    3.013
peak=    3.143 closest distance to " O   GLU A   2 " =    1.690
peak=    3.139 closest distance to " CD1 LEU A   5 " =    1.817
peak=    3.131 closest distance to " CB  ALA A   1 " =    1.036
peak=    3.128 closest distance to " CB  HIS A 108 " =    0.899
peak=    3.126 closest distance to " CA  GLY A 267 " =    1.126
peak=    3.121 closest distance to " CA  LEU A  25 " =    0.975
peak=    3.119 closest distance to " CA  GLN A 278 " =    1.203
peak=    3.116 closest distance to " O   THR A 220 " =    1.832
peak=    3.108 closest distance to " CG  LYS A  76 " =    1.485
peak=    3.105 closest distance to " CA  ALA A   1 " =    1.450
peak=    3.102 closest distance to " C   SER A  63 " =    0.975
peak=    3.094 closest distance to " O   HOH Z 146 " =    1.130
peak=    3.091 closest distance to " O   HOH Z 392 " =    3.096
peak=    3.087 closest distance to " OG1 THR A 246 " =    3.201
peak=    3.081 closest distance to " O   HOH Z 135 " =    1.612
peak=    3.080 closest distance to " CG  LYS A 119 " =    1.098
peak=    3.068 closest distance to " O   GLY A 302 " =    1.416
peak=    3.064 closest distance to " OE2 GLU A 236 " =    1.256
peak=    3.061 closest distance to " O   HOH Z 406 " =    1.788
peak=    3.058 closest distance to " CA  SER A  87 " =    1.015
peak=    3.048 closest distance to " N   GLY A 196 " =    1.033
peak=    3.012 closest distance to " CD1 TRP A 266 " =    1.342

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 217         
Filter by distance & map next to the model:
   mapped sites are within: 0.693 - 5.622
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 216 from: 217
   mapped sites are within: 0.725 - 5.622

peak=   -5.008 closest distance to " CD  ARG A 138 " =    0.998
peak=   -4.774 closest distance to " C   SER A  63 " =    0.920
peak=   -4.688 closest distance to " OG  SER A  97 " =    2.298
peak=   -4.540 closest distance to " O   HOH Z 381 " =    0.906
peak=   -4.401 closest distance to " O   SER A  62 " =    1.080
peak=   -4.279 closest distance to " CB  ASN A 285 " =    2.065
peak=   -4.274 closest distance to " OG ASER A 134 " =    1.018
peak=   -4.227 closest distance to " O   HOH Z  86 " =    0.770
peak=   -4.209 closest distance to " O   ALA A  51 " =    1.396
peak=   -4.199 closest distance to " O   GLY A  80 " =    2.570
peak=   -4.087 closest distance to " O   GLY A  98 " =    2.065
peak=   -4.059 closest distance to " CG2 VAL A 230 " =    1.211
peak=   -4.000 closest distance to " CD2 TRP A 150 " =    1.435
peak=   -4.000 closest distance to " OG  SER A 206 " =    1.741
peak=   -3.974 closest distance to " NH2 ARG A  24 " =    2.087
peak=   -3.970 closest distance to " O   HOH Z 390 " =    2.585
peak=   -3.939 closest distance to " O   HOH Z 286 " =    1.329
peak=   -3.934 closest distance to " C   ASP A  50 " =    1.029
peak=   -3.931 closest distance to " O   LYS A  76 " =    0.926
peak=   -3.930 closest distance to " CD  ARG A  14 " =    3.051
peak=   -3.923 closest distance to " O   ARG A 275 " =    0.861
peak=   -3.910 closest distance to " OG  SER A  63 " =    1.229
peak=   -3.908 closest distance to " CD1 LEU A   5 " =    1.046
peak=   -3.861 closest distance to " CB  ASP A  27 " =    2.600
peak=   -3.821 closest distance to " ND2 ASN A 285 " =    1.971
peak=   -3.817 closest distance to " O   ASN A 301 " =    1.678
peak=   -3.803 closest distance to " CA  GLY A 133 " =    2.103
peak=   -3.791 closest distance to " O   HOH Z  82 " =    1.390
peak=   -3.787 closest distance to " OD1 ASN A 249 " =    1.275
peak=   -3.787 closest distance to " CG  ASP A 200 " =    1.013
peak=   -3.786 closest distance to " O   HOH Z 401 " =    1.031
peak=   -3.762 closest distance to " O   PRO A 198 " =    1.387
peak=   -3.760 closest distance to " N   VAL A 125 " =    1.026
peak=   -3.745 closest distance to " O   SER A 135 " =    1.531
peak=   -3.740 closest distance to " O   HOH Z 435 " =    2.242
peak=   -3.740 closest distance to " CE1 PHE A  38 " =    2.432
peak=   -3.735 closest distance to " CG  MET A 105 " =    0.896
peak=   -3.731 closest distance to " O  BHOH Z  74 " =    2.261
peak=   -3.700 closest distance to " O   TRP A  70 " =    1.305
peak=   -3.672 closest distance to " NH1 ARG A 138 " =    0.913
peak=   -3.659 closest distance to " O   ALA A 226 " =    1.224
peak=   -3.657 closest distance to " O   HOH Z 117 " =    1.369
peak=   -3.650 closest distance to " N   ARG A 156 " =    0.981
peak=   -3.642 closest distance to " CA  TYR A  68 " =    2.646
peak=   -3.639 closest distance to " CA  GLY A  98 " =    1.793
peak=   -3.638 closest distance to " O   SER A  22 " =    1.106
peak=   -3.637 closest distance to " O   HOH Z 102 " =    2.118
peak=   -3.623 closest distance to " CG2 ILE A 120 " =    1.452
peak=   -3.621 closest distance to " O   HOH Z 236 " =    2.127
peak=   -3.615 closest distance to " CB  ALA A 244 " =    2.159
peak=   -3.611 closest distance to " O   HOH Z 114 " =    4.764
peak=   -3.611 closest distance to " OG1 THR A 178 " =    1.046
peak=   -3.610 closest distance to " CB  ALA A 100 " =    2.232
peak=   -3.609 closest distance to " OE1 GLN A 223 " =    2.504
peak=   -3.608 closest distance to " O   HOH Z  75 " =    1.751
peak=   -3.598 closest distance to " O   HOH Z  71 " =    1.005
peak=   -3.594 closest distance to " CG  GLU A   2 " =    2.193
peak=   -3.583 closest distance to " O   HOH Z 117 " =    1.325
peak=   -3.583 closest distance to " CA  ILE A 120 " =    1.073
peak=   -3.578 closest distance to " O   THR A 178 " =    1.007
peak=   -3.572 closest distance to " C   PHE A 155 " =    0.880
peak=   -3.572 closest distance to " CB  ALA A 248 " =    1.933
peak=   -3.572 closest distance to " CA  VAL A 296 " =    1.291
peak=   -3.570 closest distance to " CB  PHE A  61 " =    1.141
peak=   -3.569 closest distance to " O   HOH Z 266 " =    4.437
peak=   -3.561 closest distance to " NH2 ARG A  79 " =    1.848
peak=   -3.555 closest distance to " O   PHE A 208 " =    1.690
peak=   -3.549 closest distance to " CB  ARG A  24 " =    0.934
peak=   -3.546 closest distance to " O   ASP A 191 " =    1.750
peak=   -3.545 closest distance to " O   LYS A 119 " =    0.725
peak=   -3.540 closest distance to " O   GLY A 287 " =    2.107
peak=   -3.540 closest distance to " O   HOH Z 163 " =    1.544
peak=   -3.539 closest distance to " OE2 GLU A 277 " =    2.480
peak=   -3.538 closest distance to " O   HOH Z 234 " =    4.920
peak=   -3.537 closest distance to " CD2 LEU A 228 " =    0.929
peak=   -3.535 closest distance to " C   ILE A 239 " =    1.952
peak=   -3.527 closest distance to " O   HOH Z 380 " =    5.166
peak=   -3.524 closest distance to " O   HOH Z 313 " =    1.197
peak=   -3.520 closest distance to " N   ASN A 285 " =    1.076
peak=   -3.512 closest distance to " O   HOH Z 251 " =    4.670
peak=   -3.505 closest distance to " O   HOH Z   1 " =    3.358
peak=   -3.502 closest distance to " OE1 GLN A  77 " =    1.226
peak=   -3.499 closest distance to " OG  SER A   3 " =    1.420
peak=   -3.493 closest distance to " O   HOH Z 139 " =    2.217
peak=   -3.488 closest distance to " O   HOH Z  24 " =    1.194
peak=   -3.487 closest distance to " O   ALA A  84 " =    1.426
peak=   -3.478 closest distance to " O   HOH Z 138 " =    1.032
peak=   -3.477 closest distance to " CA  ARG A  56 " =    1.056
peak=   -3.477 closest distance to " CB  ASN A 284 " =    1.144
peak=   -3.476 closest distance to " CG1 VAL A 257 " =    2.088
peak=   -3.454 closest distance to " N   ALA A   9 " =    1.489
peak=   -3.451 closest distance to " CE1 PHE A  16 " =    1.307
peak=   -3.443 closest distance to " O   HOH Z 350 " =    2.138
peak=   -3.439 closest distance to " O   HOH Z  52 " =    1.503
peak=   -3.438 closest distance to " O   GLN A 240 " =    1.216
peak=   -3.435 closest distance to " O   SER A 273 " =    0.916
peak=   -3.427 closest distance to " CG2 ILE A 239 " =    2.245
peak=   -3.421 closest distance to " O   HOH Z 257 " =    1.248
peak=   -3.412 closest distance to " O   LEU A 101 " =    1.088
peak=   -3.392 closest distance to " CB  ALA A 291 " =    1.783
peak=   -3.391 closest distance to " O   GLN A  73 " =    1.144
peak=   -3.390 closest distance to " CG  PRO A 163 " =    2.379
peak=   -3.386 closest distance to " CG BLYS A 290 " =    0.861
peak=   -3.385 closest distance to " O   HOH Z 135 " =    0.875
peak=   -3.384 closest distance to " CE2 TYR A  30 " =    2.585
peak=   -3.376 closest distance to " O   HOH Z 404 " =    1.017
peak=   -3.376 closest distance to " O   LEU A  25 " =    0.924
peak=   -3.367 closest distance to " O   HOH Z 151 " =    2.943
peak=   -3.364 closest distance to " O   HOH Z 290 " =    1.046
peak=   -3.363 closest distance to " N   ASN A  60 " =    1.014
peak=   -3.358 closest distance to " CB  ALA A 227 " =    2.095
peak=   -3.358 closest distance to " O   ASP A 286 " =    1.112
peak=   -3.353 closest distance to " CD2 LEU A 143 " =    2.485
peak=   -3.347 closest distance to " O   HOH Z  77 " =    1.687
peak=   -3.346 closest distance to " OE1 GLN A 278 " =    1.504
peak=   -3.345 closest distance to " CG  ARG A 139 " =    1.343
peak=   -3.345 closest distance to " CB  LEU A 297 " =    1.184
peak=   -3.339 closest distance to " O   HOH Z 409 " =    1.559
peak=   -3.327 closest distance to " CD2 LEU A 237 " =    2.505
peak=   -3.322 closest distance to " CA  MET A 113 " =    1.236
peak=   -3.318 closest distance to " CD2 TYR A 116 " =    2.135
peak=   -3.318 closest distance to " O   ALA A  10 " =    1.681
peak=   -3.317 closest distance to " CB  ASN A  60 " =    1.215
peak=   -3.309 closest distance to " O  BHOH Z 338 " =    1.655
peak=   -3.309 closest distance to " O   HOH Z 324 " =    2.313
peak=   -3.306 closest distance to " OD2 ASP A 140 " =    0.959
peak=   -3.305 closest distance to " NH2AARG A 275 " =    5.622
peak=   -3.295 closest distance to " O   SER A  22 " =    2.648
peak=   -3.295 closest distance to " CD1 LEU A  96 " =    2.165
peak=   -3.293 closest distance to " CG  PRO A 243 " =    1.677
peak=   -3.286 closest distance to " O   HOH Z 100 " =    1.662
peak=   -3.281 closest distance to " CB  THR A 246 " =    2.462
peak=   -3.280 closest distance to " CA  GLY A 241 " =    2.066
peak=   -3.277 closest distance to " O   HOH Z 368 " =    1.725
peak=   -3.277 closest distance to " CB  SER A 271 " =    1.943
peak=   -3.274 closest distance to " OG  SER A  26 " =    1.125
peak=   -3.270 closest distance to " O   ASP A  65 " =    1.255
peak=   -3.268 closest distance to " CA  SER A  63 " =    1.194
peak=   -3.266 closest distance to " N   GLN A  11 " =    0.980
peak=   -3.266 closest distance to " CE1 TYR A  15 " =    2.025
peak=   -3.265 closest distance to " CZ  ARG A  66 " =    0.883
peak=   -3.265 closest distance to " CD  LYS A 289 " =    2.169
peak=   -3.263 closest distance to " O   HOH Z 103 " =    0.818
peak=   -3.261 closest distance to " CD1 LEU A 222 " =    2.420
peak=   -3.261 closest distance to " O   HOH Z 264 " =    1.539
peak=   -3.258 closest distance to " O   HOH Z  28 " =    1.065
peak=   -3.257 closest distance to " O   HOH Z 303 " =    1.531
peak=   -3.251 closest distance to " O   HOH Z 154 " =    1.781
peak=   -3.248 closest distance to " O   HOH Z  60 " =    1.795
peak=   -3.244 closest distance to " O   HOH Z 159 " =    1.906
peak=   -3.238 closest distance to " NH1 ARG A  56 " =    2.544
peak=   -3.237 closest distance to " NZ  LYS A 181 " =    1.889
peak=   -3.234 closest distance to " O   HOH Z  47 " =    1.395
peak=   -3.230 closest distance to " O   GLY A 136 " =    1.370
peak=   -3.227 closest distance to " O   HOH Z  39 " =    1.201
peak=   -3.224 closest distance to " O   LEU A 167 " =    1.711
peak=   -3.223 closest distance to " CD  ARG A 259 " =    2.918
peak=   -3.222 closest distance to " CB  VAL A 125 " =    1.476
peak=   -3.219 closest distance to " CD  ARG A 259 " =    1.474
peak=   -3.217 closest distance to " CD2 LEU A 282 " =    2.226
peak=   -3.215 closest distance to " O   GLY A 203 " =    2.510
peak=   -3.214 closest distance to " O   HOH Z 406 " =    1.171
peak=   -3.213 closest distance to " OG  SER A  87 " =    1.430
peak=   -3.213 closest distance to " NE2 GLN A 122 " =    1.410
peak=   -3.210 closest distance to " CG  PRO A 213 " =    2.189
peak=   -3.200 closest distance to " O   HOH Z  56 " =    0.780
peak=   -3.196 closest distance to " O   VAL A  41 " =    1.358
peak=   -3.194 closest distance to " NH1 ARG A  24 " =    0.892
peak=   -3.192 closest distance to " CZ  PHE A  16 " =    2.099
peak=   -3.191 closest distance to " CZ  PHE A  61 " =    2.322
peak=   -3.189 closest distance to " CB  ALA A   9 " =    2.609
peak=   -3.185 closest distance to " O   HOH Z 385 " =    0.881
peak=   -3.183 closest distance to " O   HOH Z  60 " =    1.486
peak=   -3.180 closest distance to " CG  LYS A  48 " =    2.271
peak=   -3.179 closest distance to " CG1AVAL A  72 " =    1.948
peak=   -3.179 closest distance to " O   HOH Z 268 " =    1.196
peak=   -3.169 closest distance to " O   SER A  97 " =    1.280
peak=   -3.164 closest distance to " O   HOH Z  31 " =    2.197
peak=   -3.161 closest distance to " CG  GLN A  88 " =    0.778
peak=   -3.159 closest distance to " C   PHE A  61 " =    1.101
peak=   -3.155 closest distance to " C   ARG A  24 " =    1.012
peak=   -3.153 closest distance to " CE3 TRP A 274 " =    2.376
peak=   -3.150 closest distance to " O   HOH Z 388 " =    1.509
peak=   -3.149 closest distance to " O   LEU A 222 " =    1.518
peak=   -3.149 closest distance to " O   HOH Z 349 " =    1.177
peak=   -3.149 closest distance to " OE1 GLN A 103 " =    2.415
peak=   -3.146 closest distance to " C   GLY A  13 " =    1.207
peak=   -3.136 closest distance to " CE BMET A  47 " =    0.979
peak=   -3.135 closest distance to " NE2 GLN A 194 " =    2.830
peak=   -3.129 closest distance to " CG  ARG A 139 " =    1.797
peak=   -3.126 closest distance to " CG  ASP A 298 " =    1.122
peak=   -3.126 closest distance to " O   TRP A 150 " =    1.598
peak=   -3.124 closest distance to " O   HOH Z 300 " =    1.037
peak=   -3.123 closest distance to " N   LYS A 119 " =    1.358
peak=   -3.120 closest distance to " CG  ASP A  50 " =    0.820
peak=   -3.110 closest distance to " O   HOH Z 376 " =    2.420
peak=   -3.109 closest distance to " O   HOH Z 131 " =    3.856
peak=   -3.101 closest distance to " CB  PHE A 192 " =    1.643
peak=   -3.099 closest distance to " CA  SER A  63 " =    0.886
peak=   -3.098 closest distance to " N   ARG A 275 " =    0.734
peak=   -3.094 closest distance to " C   MET A 188 " =    1.515
peak=   -3.094 closest distance to " O   HOH Z  52 " =    0.900
peak=   -3.092 closest distance to " CD  GLN A 194 " =    1.040
peak=   -3.090 closest distance to " O   HOH Z 427 " =    2.510
peak=   -3.090 closest distance to " CB  TRP A  85 " =    1.340
peak=   -3.089 closest distance to " O   HOH Z 280 " =    1.896
peak=   -3.088 closest distance to " O   TYR A  30 " =    1.781
peak=   -3.081 closest distance to " CZ  PHE A  59 " =    1.562
peak=   -3.076 closest distance to " OE1 GLN A 183 " =    1.468
peak=   -3.074 closest distance to " CA  ASN A 217 " =    1.669
peak=   -3.070 closest distance to " NE  ARG A  24 " =    2.321
peak=   -3.068 closest distance to " CA  GLY A  35 " =    1.832
peak=   -3.066 closest distance to " CB  PHE A 218 " =    1.179
peak=   -3.066 closest distance to " O   ASN A 285 " =    1.175
peak=   -3.039 closest distance to " O   ARG A 138 " =    1.164
peak=   -3.022 closest distance to " CG2 ILE A  20 " =    2.064

================= 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    :  0.5117 0.5060   6.309496e+00   6.303098e+00
   1_bss:  0.5035 0.4973   6.306026e+00   6.297035e+00
   1_xyz:  0.4508 0.4827   6.256348e+00   6.279179e+00
   1_adp:  0.4180 0.4814   6.225501e+00   6.280157e+00
   1_occ:  0.4179 0.4821   6.225067e+00   6.280067e+00
   2_bss:  0.4168 0.4770   6.225398e+00   6.278583e+00
   2_xyz:  0.3732 0.4451   6.147278e+00   6.242851e+00
   2_adp:  0.3617 0.4332   6.133106e+00   6.231818e+00
   2_occ:  0.3615 0.4338   6.132790e+00   6.231581e+00
   3_bss:  0.3618 0.4333   6.134666e+00   6.231596e+00
   3_xyz:  0.2960 0.3768   5.988537e+00   6.136492e+00
   3_adp:  0.2757 0.3608   5.937106e+00   6.101893e+00
   3_occ:  0.2752 0.3602   5.936045e+00   6.101039e+00
   4_bss:  0.2744 0.3581   5.934647e+00   6.098520e+00
   4_xyz:  0.2369 0.3094   5.803389e+00   5.986736e+00
   4_adp:  0.2186 0.2935   5.747970e+00   5.947008e+00
   4_occ:  0.2184 0.2930   5.746604e+00   5.946110e+00
   5_bss:  0.2185 0.2934   5.746655e+00   5.946200e+00
   5_xyz:  0.1780 0.2440   5.561328e+00   5.793110e+00
   5_adp:  0.1633 0.2287   5.492194e+00   5.732651e+00
   5_occ:  0.1632 0.2282   5.490897e+00   5.730999e+00
   5_bss:  0.1635 0.2281   5.489716e+00   5.730676e+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:  0.394  20.000   7.073   8.582   6.961   0.000   0.000   0.000
   1_xyz:  0.394  20.000   7.073   8.582   6.961   0.000   0.000   0.000
   1_adp:  0.394  20.000   7.073   8.582   6.961   0.000   0.000   0.000
   1_occ:  0.394  20.000   7.073   8.582   6.961   0.000   0.000   0.000
   2_bss:  0.360  40.968   4.045   4.882   4.203   0.000   0.000   0.000
   2_xyz:  0.360  40.968   4.045   4.882   4.203   0.000   0.000   0.000
   2_adp:  0.360  40.968   4.045   4.882   4.203   0.000   0.000   0.000
   2_occ:  0.360  40.968   4.045   4.882   4.203   0.000   0.000   0.000
   3_bss:  0.338  40.969   2.742   2.849   3.137   0.000   0.000   0.000
   3_xyz:  0.338  40.969   2.742   2.849   3.137   0.000   0.000   0.000
   3_adp:  0.338  40.969   2.742   2.849   3.137   0.000   0.000   0.000
   3_occ:  0.338  40.969   2.742   2.849   3.137   0.000   0.000   0.000
   4_bss:  0.348  52.603   1.516   1.132   1.901   0.000   0.000   0.000
   4_xyz:  0.348  52.603   1.516   1.132   1.901   0.000   0.000   0.000
   4_adp:  0.348  52.603   1.516   1.132   1.901   0.000   0.000   0.000
   4_occ:  0.348  52.603   1.516   1.132   1.901   0.000   0.000   0.000
   5_bss:  0.340  52.603   0.977   0.540   1.520   0.000   0.000   0.000
   5_xyz:  0.340  52.603   0.977   0.540   1.520   0.000   0.000   0.000
   5_adp:  0.340  52.603   0.977   0.540   1.520   0.000   0.000   0.000
   5_occ:  0.340  52.603   0.977   0.540   1.520   0.000   0.000   0.000
   5_bss:  0.324  53.466   0.131  -0.734   0.603  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  64.789 0.3324  0.4080    86505.983
   1_bss:  64.699 0.3327  0.5065    84970.782
   1_xyz:  60.661 0.3841  0.5731    75481.399
   1_adp:  60.627 0.3841  0.6340    75660.330
   1_occ:  60.590 0.3848  0.6350    75861.162
   2_bss:  60.312 0.3882  0.5780    75077.032
   2_xyz:  53.804 0.4706  0.6990    61561.007
   2_adp:  51.199 0.5044  0.7584    58346.135
   2_occ:  51.210 0.5043  0.7576    58357.614
   3_bss:  51.154 0.5049  0.7212    58275.372
   3_xyz:  41.205 0.6273  0.8790    40693.326
   3_adp:  38.166 0.6641  0.9201    36707.576
   3_occ:  38.143 0.6643  0.9200    36593.308
   4_bss:  37.996 0.6659  0.8773    36273.727
   4_xyz:  32.119 0.7332  0.9363    25778.943
   4_adp:  29.841 0.7592  0.9413    23025.601
   4_occ:  29.790 0.7596  0.9414    22933.616
   5_bss:  29.806 0.7594  0.9243    22972.057
   5_xyz:  24.391 0.8166  0.9710    15447.706
   5_adp:  22.493 0.8366  0.9713    13630.035
   5_occ:  22.438 0.8371  0.9714    13559.036
   5_bss:  22.399 0.8373  0.9663    13505.347
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3126e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3126e+01
   1_xyz:   1.755  0.014  0.108 18.547  0.007  4.106   1.5502e-01
   1_adp:   1.755  0.014  0.108 18.547  0.007  4.106   1.5502e-01
   1_occ:   1.755  0.014  0.108 18.547  0.007  4.106   1.5502e-01
   2_bss:   1.755  0.014  0.108 18.547  0.007  4.106   1.5502e-01
   2_xyz:   1.156  0.009  0.078 16.406  0.005  4.120   9.3836e-02
   2_adp:   1.156  0.009  0.078 16.406  0.005  4.120   9.3836e-02
   2_occ:   1.156  0.009  0.078 16.406  0.005  4.120   9.3836e-02
   3_bss:   1.156  0.009  0.078 16.406  0.005  4.120   9.3836e-02
   3_xyz:   1.364  0.010  0.100 16.787  0.005  4.099   1.1273e-01
   3_adp:   1.364  0.010  0.100 16.787  0.005  4.099   1.1273e-01
   3_occ:   1.364  0.010  0.100 16.787  0.005  4.099   1.1273e-01
   4_bss:   1.364  0.010  0.100 16.787  0.005  4.099   1.1273e-01
   4_xyz:   0.969  0.007  0.065 15.408  0.004  4.111   6.3984e-02
   4_adp:   0.969  0.007  0.065 15.408  0.004  4.111   6.3984e-02
   4_occ:   0.969  0.007  0.065 15.408  0.004  4.111   6.3984e-02
   5_bss:   0.969  0.007  0.065 15.408  0.004  4.111   6.3984e-02
   5_xyz:   0.999  0.007  0.070 15.251  0.003  4.105   6.5944e-02
   5_adp:   0.999  0.007  0.070 15.251  0.003  4.105   6.5944e-02
   5_occ:   0.999  0.007  0.070 15.251  0.003  4.105   6.5944e-02
   5_bss:   0.999  0.007  0.070 15.251  0.003  4.105   6.5944e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8830e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8830e+00
   1_xyz:  13.636  0.180  0.450 87.190  0.049  2.128   1.0291e-01
   1_adp:  13.636  0.180  0.450 87.190  0.049  2.128   1.0291e-01
   1_occ:  13.636  0.180  0.450 87.190  0.049  2.128   1.0291e-01
   2_bss:  13.636  0.180  0.450 87.190  0.049  2.128   1.0291e-01
   2_xyz:   6.865  0.071  0.225 77.299  0.052  2.054   1.2706e-01
   2_adp:   6.865  0.071  0.225 77.299  0.052  2.054   1.2706e-01
   2_occ:   6.865  0.071  0.225 77.299  0.052  2.054   1.2706e-01
   3_bss:   6.865  0.071  0.225 77.299  0.052  2.054   1.2706e-01
   3_xyz:  10.351  0.055  0.326 73.642  0.039  2.033   9.1742e-02
   3_adp:  10.351  0.055  0.326 73.642  0.039  2.033   9.1742e-02
   3_occ:  10.351  0.055  0.326 73.642  0.039  2.033   9.1742e-02
   4_bss:  10.351  0.055  0.326 73.642  0.039  2.033   9.1742e-02
   4_xyz:   7.121  0.050  0.227 72.940  0.021  2.357   5.6673e-02
   4_adp:   7.121  0.050  0.227 72.940  0.021  2.357   5.6673e-02
   4_occ:   7.121  0.050  0.227 72.940  0.021  2.357   5.6673e-02
   5_bss:   7.121  0.050  0.227 72.940  0.021  2.357   5.6673e-02
   5_xyz:   7.257  0.051  0.256 81.863  0.029  2.233   1.0248e-01
   5_adp:   7.257  0.051  0.256 81.863  0.029  2.233   1.0248e-01
   5_occ:   7.257  0.051  0.256 81.863  0.029  2.233   1.0248e-01
   5_bss:   7.257  0.051  0.256 81.863  0.029  2.233   1.0248e-01
------------------------------------------------------------------------
           |-----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:  99.96   0.00  16.48  99.96   0.00  15.33  95.06   0.00  22.75
   1_occ:  99.96   0.00  16.48  99.96   0.00  15.33  95.06   0.00  22.75
   2_bss:  99.96   0.00  16.48  99.96   0.00  15.33  95.06   0.00  22.75
   2_xyz:  99.96   0.00  16.48  99.96   0.00  15.33  95.06   0.00  22.75
   2_adp: 102.69   0.00  15.85 102.69   0.00  14.31  95.84   0.00  24.26
   2_occ: 102.69   0.00  15.85 102.69   0.00  14.31  95.84   0.00  24.26
   3_bss: 102.69   0.00  15.85 102.69   0.00  14.31  95.84   0.00  24.26
   3_xyz: 102.69   0.00  15.85 102.69   0.00  14.31  95.84   0.00  24.26
   3_adp: 103.62   0.00  15.95  99.71   0.00  13.26 103.62   0.00  30.61
   3_occ: 103.62   0.00  15.95  99.71   0.00  13.26 103.62   0.00  30.61
   4_bss: 103.62   0.00  15.95  99.71   0.00  13.26 103.62   0.00  30.61
   4_xyz: 103.62   0.00  15.95  99.71   0.00  13.26 103.62   0.00  30.61
   4_adp: 109.13   0.00  16.33 104.04   0.00  12.25 109.13   0.68  38.53
   4_occ: 109.13   0.00  16.33 104.04   0.00  12.25 109.13   0.68  38.53
   5_bss: 109.13   0.00  16.33 104.04   0.00  12.25 109.13   0.68  38.53
   5_xyz: 109.13   0.00  16.33 104.04   0.00  12.25 109.13   0.68  38.53
   5_adp: 118.13   0.00  16.88 118.13   0.00  11.36 114.47   2.54  46.94
   5_occ: 118.13   0.00  16.88 118.13   0.00  11.36 114.47   2.54  46.94
   5_bss: 118.99   0.86  17.75 118.99   0.86  12.23 115.34   3.40  47.81
------------------------------------------------------------------------
 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:    1.278    0.021    0.414
   1_adp:    1.278    0.021    0.414
   1_occ:    1.278    0.021    0.414
   2_bss:    1.278    0.021    0.414
   2_xyz:    1.643    0.023    0.560
   2_adp:    1.643    0.023    0.560
   2_occ:    1.643    0.023    0.560
   3_bss:    1.643    0.023    0.560
   3_xyz:    1.709    0.023    0.732
   3_adp:    1.709    0.023    0.732
   3_occ:    1.709    0.023    0.732
   4_bss:    1.709    0.023    0.732
   4_xyz:    2.141    0.014    0.813
   4_adp:    2.141    0.014    0.813
   4_occ:    2.141    0.014    0.813
   5_bss:    2.141    0.014    0.813
   5_xyz:    2.259    0.076    0.906
   5_adp:    2.259    0.076    0.906
   5_occ:    2.259    0.076    0.906
   5_bss:    2.259    0.076    0.906
------------------------------------------------------------------------

CPU time actual refinement: 355.02


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/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_970/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_970/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 354.86 
  Macro-tasks:
    bulk solvent and scale       = 42.54  
    individual site refinement   = 147.98 
    weights calculation          = 33.17  
    collect and process          = 6.22   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 230.03 
  Micro-tasks:
    mask                            = 3.15   
    f_calc                          = 113.99 
    alpha_beta                      = 8.47   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 121.91 
    fmodel                         = 6.97   
    r_factors                      = 0.19   
    phase_errors                   = 9.32   
    foms                           = 0.25   
    TOTAL for micro-tasks          = 265.44 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.045 micro seconds
Total CPU time: 6.15 minutes
from_scatterers_fft:    629 calls, 113.71 s
gradients_fft:          573 calls, 109.27 s

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

# Date 2008-01-16 Time 02:52:10 PST -0800 (1200480730.96 s)
Start R-work = 0.5117, R-free = 0.5060 (no bulk solvent and anisotropic scale)
Final R-work = 0.1771, R-free = 0.2405 (no bulk solvent and anisotropic scale)

Start R-work = 0.5035, R-free = 0.4973
Final R-work = 0.1635, R-free = 0.2281