# Date 2008-01-16 Time 02:10:16 PST -0800 (1200478216.06 s)
#phil __OFF__

Command line arguments: "../727.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 = 14114
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 727

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 45.7567, 84.6622, 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: 3.28, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9645 1.95157
Completeness in resolution range: 0.954211
Completeness with d_max=infinity: 0.951384

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9645
                             d_min =   1.9516

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9645 1.95157
Completeness in resolution range: 0.954211
Completeness with d_max=infinity: 0.951384

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9649 -  4.1769 [2150/2176]  1939   211   9.8%
  bin  2:  4.1769 -  3.3273 [2078/2098]  1866   212  10.2%
  bin  3:  3.3273 -  2.9102 [2044/2063]  1839   205  10.0%
  bin  4:  2.9102 -  2.6458 [2016/2046]  1818   198   9.8%
  bin  5:  2.6458 -  2.4570 [2028/2047]  1828   200   9.9%
  bin  6:  2.4570 -  2.3127 [2003/2028]  1791   212  10.6%
  bin  7:  2.3127 -  2.1973 [1990/2018]  1798   192   9.6%
  bin  8:  2.1973 -  2.1019 [1982/2018]  1783   199  10.0%
  bin  9:  2.1019 -  2.0212 [1977/2019]  1780   197  10.0%
  bin 10:  2.0212 -  1.9516 [1321/2016]  1188   133  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.41 -     2.11: 22
        2.11 -     2.80: 837
        2.80 -     3.50: 4566
        3.50 -     4.20: 9518
        4.20 -     4.90: 13961
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.407 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
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.771 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.791 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28899 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_727/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/model_refine_001.geo

CPU time processing inputs: 9.81


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 45.75675 84.6622 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 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5106   r_free= 0.5146   ksol= 0.00   Bsol= 0.00   scale= 0.778    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.308763                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9649 -  4.6592 0.99   1401  159 0.4438 0.4705      6.6617      6.7502|
|  2:  4.6592 -  3.7168 0.99   1345  145 0.4611 0.4409      6.8785      6.8123|
|  3:  3.7168 -  3.2525 0.99   1321  143 0.4866 0.4631       6.736      6.7932|
|  4:  3.2525 -  2.9576 0.99   1315  157 0.5072 0.4832      6.5832      6.5222|
|  5:  2.9576 -  2.7470 0.99   1300  142 0.5336 0.5702      6.3913      6.3891|
|  6:  2.7470 -  2.5859 0.99   1305  143 0.5265 0.5644      6.3019      6.2706|
|  7:  2.5859 -  2.4570 0.99   1303  137 0.5374 0.4965      6.2665      6.2153|
|  8:  2.4570 -  2.3505 0.98   1258  148 0.5530 0.5178      6.1825      6.1735|
|  9:  2.3505 -  2.2603 0.98   1297  150 0.5379 0.5658      6.1406       6.178|
| 10:  2.2603 -  2.1825 1.00   1292  139 0.5355 0.5781      6.1092      6.1181|
| 11:  2.1825 -  2.1145 0.98   1271  135 0.5289 0.5166      6.0492      6.0623|
| 12:  2.1145 -  2.0542 0.98   1268  143 0.5206 0.5840      5.9765      6.0244|
| 13:  2.0542 -  2.0003 0.98   1266  143 0.5607 0.5409      5.8887      5.8175|
| 14:  2.0003 -  1.9516 0.53    688   75 0.5675 0.4713      5.8562      5.8241|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9649 -  4.6592  1401   159  0.55  46.81   0.77     0.62     119105.94|
|  2:  4.6592 -  3.7168  1345   145  0.60  43.69   0.84     0.70     153976.93|
|  3:  3.7168 -  3.2525  1321   143  0.49  52.77   0.82     0.64     153932.57|
|  4:  3.2525 -  2.9576  1315   157  0.40  60.00   0.79     0.51     131905.24|
|  5:  2.9576 -  2.7470  1300   142  0.28  68.92   0.73     0.36     101926.50|
|  6:  2.7470 -  2.5859  1305   143  0.26  70.36   0.71     0.32      87634.87|
|  7:  2.5859 -  2.4570  1303   137  0.23  72.47   0.74     0.28      74872.66|
|  8:  2.4570 -  2.3505  1258   148  0.21  74.00   0.72     0.27      69635.07|
|  9:  2.3505 -  2.2603  1297   150  0.20  75.24   0.73     0.23      62685.27|
| 10:  2.2603 -  2.1825  1292   139  0.19  75.80   0.75     0.24      58806.93|
| 11:  2.1825 -  2.1145  1271   135  0.17  77.54   0.78     0.21      55395.86|
| 12:  2.1145 -  2.0542  1268   143  0.17  77.28   0.78     0.23      50836.06|
| 13:  2.0542 -  2.0003  1266   143  0.19  76.27   0.72     0.25      42176.48|
| 14:  2.0003 -  1.9516   688    75  0.27  70.36   0.72     0.31      31492.72|
|alpha:            min =        0.21 max =            0.70 mean =         0.37|
|beta:             min =    31492.72 max =       153976.93 mean =     87918.70|
|figures of merit: min =        0.00 max =            1.00 mean =         0.30|
|phase err.(work): min =        0.00 max =           90.00 mean =        66.87|
|phase err.(test): min =        0.00 max =           89.99 mean =        67.18|
|-----------------------------------------------------------------------------|

============================== 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 = 26.844055             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.259   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.888594              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.595   (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:       37 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      185 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      737 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1541 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2699 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3991 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5188 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6664 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7892 |
|-----------------------------------------------------------------------------|
|-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 |       52.863 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.087    4.900  1.196 |       2.514 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    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 = 11.422)------------------------------------------|
|    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 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5142   r_free= 0.5152   ksol= 0.00   Bsol= 0.00   scale= 0.749    |
|                                                                             |
| 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:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.308882                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5026   r_free= 0.5020   ksol= 0.41   Bsol= 20.00   scale= 0.947   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.82,8.45,7.47,0.00,0.00,0.00); trace/3= 7.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.304979                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.086430             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.181   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.439698              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.744   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5026      final r-factor (work) = 0.4553          |
| start r-factor (free) = 0.5020      final r-factor (free) = 0.4828          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 119.3361 = 21.09 * 0.50 * 6.3049 + 1.00 * 52.8626                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.2659 = 21.09 * 0.50 * 6.2713 + 1.00 * 0.1457                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4553      final r-factor (work) = 0.4197          |
| start r-factor (free) = 0.4828      final r-factor (free) = 0.4793          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.3146 = 2.44 * 1.00 * 6.2713 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.2337 = 2.44 * 1.00 * 6.2336 + 1.00 * 0.0256                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.84  17.36    None  None   None       |
|    all(noH): 2823   0      0.00    110.84  17.36    None  None   None       |
|    Sol.    : 438    0      0.00    110.84  22.86    None  None   None       |
|    Mac.    : 2385   0      0.00    95.56   16.36    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 -  11.084: 1066   |   5:    55.422 -  66.506:   24        |
|      1:    11.084 -  22.169:  922   |   6:    66.506 -  77.591:    7        |
|      2:    22.169 -  33.253:  499   |   7:    77.591 -  88.675:    6        |
|      3:    33.253 -  44.338:  204   |   8:    88.675 -  99.760:    2        |
|      4:    44.338 -  55.422:   92   |   9:    99.760 - 110.844:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4197 r_free = 0.4793             target_work(ml) = 6.230         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4196 r_free = 0.4796             target_work(ml) = 6.230         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4196   r_free= 0.4796   ksol= 0.41   Bsol= 20.00   scale= 1.102   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.82,8.45,7.47,0.00,0.00,0.00); trace/3= 7.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.229589                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4182   r_free= 0.4775   ksol= 0.37   Bsol= 34.85   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.25,4.58,4.85,0.00,0.00,0.00); trace/3= 4.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.229783                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.841108             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.003  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.936852              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.352  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4182      final r-factor (work) = 0.3783          |
| start r-factor (free) = 0.4775      final r-factor (free) = 0.4479          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.2617 = 13.84 * 0.50 * 6.2301 + 1.00 * 0.1457                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.9390 = 13.84 * 0.50 * 6.1911 + 1.00 * 0.0931                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3783      final r-factor (work) = 0.3690          |
| start r-factor (free) = 0.4479      final r-factor (free) = 0.4416          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8257 = 0.94 * 1.00 * 6.1911 + 1.00 * 0.0256                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7807 = 0.94 * 1.00 * 6.1547 + 1.00 * 0.0146                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.27  16.85    None  None   None       |
|    all(noH): 2823   0      0.00    112.27  16.85    None  None   None       |
|    Sol.    : 438    0      0.00    112.27  23.65    None  None   None       |
|    Mac.    : 2385   0      0.00    96.48   15.60    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 -  11.227: 1062   |   5:    56.134 -  67.361:    8        |
|      1:    11.227 -  22.454: 1035   |   6:    67.361 -  78.588:    2        |
|      2:    22.454 -  33.680:  492   |   7:    78.588 -  89.814:    5        |
|      3:    33.680 -  44.907:  160   |   8:    89.814 - 101.041:    3        |
|      4:    44.907 -  56.134:   55   |   9:   101.041 - 112.268:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3690 r_free = 0.4416             target_work(ml) = 6.146         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3687 r_free = 0.4413             target_work(ml) = 6.145         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3687   r_free= 0.4413   ksol= 0.37   Bsol= 34.85   scale= 1.073   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.25,4.58,4.85,0.00,0.00,0.00); trace/3= 4.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.145113                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3683   r_free= 0.4417   ksol= 0.37   Bsol= 54.99   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,2.53,2.74,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.146265                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.062072              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.974  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.963202              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.294  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3683      final r-factor (work) = 0.3281          |
| start r-factor (free) = 0.4417      final r-factor (free) = 0.4074          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.8992 = 8.06 * 0.50 * 6.1538 + 1.00 * 0.0931                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.6995 = 8.06 * 0.50 * 6.1080 + 1.00 * 0.0781                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3281      final r-factor (work) = 0.3065          |
| start r-factor (free) = 0.4074      final r-factor (free) = 0.3971          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.0059 = 1.96 * 1.00 * 6.1080 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8794 = 1.96 * 1.00 * 6.0388 + 1.00 * 0.0241                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    129.50  18.52    None  None   None       |
|    all(noH): 2823   0      0.00    129.50  18.52    None  None   None       |
|    Sol.    : 438    0      0.00    129.50  30.92    None  None   None       |
|    Mac.    : 2385   0      0.00    117.42  16.24    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.950: 1261   |   5:    64.752 -  77.702:   23        |
|      1:    12.950 -  25.901:  843   |   6:    77.702 -  90.652:    8        |
|      2:    25.901 -  38.851:  420   |   7:    90.652 - 103.603:    3        |
|      3:    38.851 -  51.801:  194   |   8:   103.603 - 116.553:    1        |
|      4:    51.801 -  64.752:   67   |   9:   116.553 - 129.503:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3065 r_free = 0.3971             target_work(ml) = 6.028         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3064 r_free = 0.3973             target_work(ml) = 6.028         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3064   r_free= 0.3973   ksol= 0.37   Bsol= 54.99   scale= 1.059   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,2.53,2.74,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.027655                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3064   r_free= 0.3960   ksol= 0.36   Bsol= 62.02   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.36,1.48,2.03,0.00,0.00,0.00); trace/3= 1.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.027436                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.499182              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.155  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.591654              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.084  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3064      final r-factor (work) = 0.2635          |
| start r-factor (free) = 0.3960      final r-factor (free) = 0.3452          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.7356 = 8.50 * 0.50 * 6.0376 + 1.00 * 0.0781                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.4627 = 8.50 * 0.50 * 5.9717 + 1.00 * 0.0854                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2635      final r-factor (work) = 0.2434          |
| start r-factor (free) = 0.3452      final r-factor (free) = 0.3210          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5571 = 0.59 * 1.00 * 5.9717 + 1.00 * 0.0240                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4871 = 0.59 * 1.00 * 5.8725 + 1.00 * 0.0126                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.05  16.54    None  None   None       |
|    all(noH): 2823   0      0.00    126.05  16.54    None  None   None       |
|    Sol.    : 438    0      0.00    126.05  35.30    None  None   None       |
|    Mac.    : 2385   0      0.00    117.20  13.10    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.605: 1470   |   5:    63.025 -  75.630:   24        |
|      1:    12.605 -  25.210:  788   |   6:    75.630 -  88.235:    4        |
|      2:    25.210 -  37.815:  308   |   7:    88.235 - 100.840:    1        |
|      3:    37.815 -  50.420:  162   |   8:   100.840 - 113.445:    1        |
|      4:    50.420 -  63.025:   62   |   9:   113.445 - 126.050:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2434 r_free = 0.3210             target_work(ml) = 5.835         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2427 r_free = 0.3206             target_work(ml) = 5.834         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2427   r_free= 0.3206   ksol= 0.36   Bsol= 62.02   scale= 1.047   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.36,1.48,2.03,0.00,0.00,0.00); trace/3= 1.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.833738                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2426   r_free= 0.3189   ksol= 0.34   Bsol= 52.35   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.50,0.49,1.10,0.00,0.00,0.00); trace/3= 0.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.831414                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.281396              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.469  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.180775              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.416  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2426      final r-factor (work) = 0.1900          |
| start r-factor (free) = 0.3189      final r-factor (free) = 0.2537          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.4621 = 7.28 * 0.50 * 5.8716 + 1.00 * 0.0854                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.9571 = 7.28 * 0.50 * 5.7341 + 1.00 * 0.0811                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1900      final r-factor (work) = 0.1653          |
| start r-factor (free) = 0.2537      final r-factor (free) = 0.2287          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.7832 = 1.18 * 1.00 * 5.7341 + 1.00 * 0.0126                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5638 = 1.18 * 1.00 * 5.5474 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.07  16.74    None  None   None       |
|    all(noH): 2823   0      0.00    126.07  16.74    None  None   None       |
|    Sol.    : 438    0      3.12    126.07  44.11    None  None   None       |
|    Mac.    : 2385   0      0.00    118.36  11.71    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 -  12.607: 1711   |   5:    63.034 -  75.641:   67        |
|      1:    12.607 -  25.214:  578   |   6:    75.641 -  88.248:   14        |
|      2:    25.214 -  37.820:  178   |   7:    88.248 - 100.854:    1        |
|      3:    37.820 -  50.427:  147   |   8:   100.854 - 113.461:    1        |
|      4:    50.427 -  63.034:  122   |   9:   113.461 - 126.068:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1653 r_free = 0.2287             target_work(ml) = 5.491         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1651 r_free = 0.2281             target_work(ml) = 5.489         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1651   r_free= 0.2281   ksol= 0.34   Bsol= 52.35   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.50,0.49,1.10,0.00,0.00,0.00); trace/3= 0.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.489398                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9649 -  4.6592 0.99   1401  159 0.1187 0.1645      5.5973      5.8381|
|  2:  4.6592 -  3.7168 0.99   1345  145 0.1168 0.1784       5.747      6.0788|
|  3:  3.7168 -  3.2525 0.99   1321  143 0.1579 0.2007      5.8356      6.0807|
|  4:  3.2525 -  2.9576 0.99   1315  157 0.1747 0.2556      5.7928      6.0093|
|  5:  2.9576 -  2.7470 0.99   1300  142 0.1947 0.2523      5.6731      5.8775|
|  6:  2.7470 -  2.5859 0.99   1305  143 0.1826 0.2585      5.5647      5.7591|
|  7:  2.5859 -  2.4570 0.99   1303  137 0.1916 0.2379      5.5264      5.6807|
|  8:  2.4570 -  2.3505 0.98   1258  148 0.1865 0.2742      5.4616      5.7496|
|  9:  2.3505 -  2.2603 0.98   1297  150 0.1812 0.2537      5.3854      5.6114|
| 10:  2.2603 -  2.1825 1.00   1292  139 0.1735 0.2640      5.3251      5.5631|
| 11:  2.1825 -  2.1145 0.98   1271  135 0.1726 0.2607      5.2778       5.595|
| 12:  2.1145 -  2.0542 0.98   1268  143 0.1662 0.2207      5.2095      5.4517|
| 13:  2.0542 -  2.0003 0.98   1266  143 0.1836 0.2352      5.1453       5.333|
| 14:  2.0003 -  1.9516 0.53    688   75 0.1779 0.2390      5.0567      5.3249|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9649 -  4.6592  1401   159  0.91  13.12   0.98     0.95      12318.79|
|  2:  4.6592 -  3.7168  1345   145  0.92  13.24   1.05     1.03      18099.80|
|  3:  3.7168 -  3.2525  1321   143  0.87  19.31   1.08     1.07      23611.68|
|  4:  3.2525 -  2.9576  1315   157  0.84  21.85   1.05     0.99      21820.15|
|  5:  2.9576 -  2.7470  1300   142  0.81  25.49   1.03     0.97      18500.36|
|  6:  2.7470 -  2.5859  1305   143  0.82  24.94   1.02     0.97      15626.13|
|  7:  2.5859 -  2.4570  1303   137  0.81  25.56   1.04     1.00      14272.63|
|  8:  2.4570 -  2.3505  1258   148  0.81  25.71   1.02     0.96      12544.93|
|  9:  2.3505 -  2.2603  1297   150  0.82  24.30   1.03     0.99      10754.43|
| 10:  2.2603 -  2.1825  1292   139  0.82  24.61   1.05     0.98       9692.82|
| 11:  2.1825 -  2.1145  1271   135  0.82  24.15   1.07     0.99       8739.33|
| 12:  2.1145 -  2.0542  1268   143  0.83  24.00   1.06     1.01       8284.31|
| 13:  2.0542 -  2.0003  1266   143  0.82  24.44   1.04     1.01       6677.53|
| 14:  2.0003 -  1.9516   688    75  0.84  22.96   1.04     0.99       5299.88|
|alpha:            min =        0.95 max =            1.07 mean =         0.99|
|beta:             min =     5299.88 max =        23611.68 mean =     13641.10|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.98 mean =        22.29|
|phase err.(test): min =        0.00 max =           89.97 mean =        20.92|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1649   r_free= 0.2267   ksol= 0.32   Bsol= 47.30   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,-0.56,0.61,-0.00,0.00,0.00); trace/3= -0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.486558                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1649   r_free= 0.2267   ksol= 0.32   Bsol= 47.30   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,-0.56,0.61,-0.00,0.00,0.00); trace/3= -0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.486558                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9649 -  4.6592 0.99   1401  159 0.1181 0.1587      5.5773      5.8122|
|  2:  4.6592 -  3.7168 0.99   1345  145 0.1166 0.1754      5.7384      6.0692|
|  3:  3.7168 -  3.2525 0.99   1321  143 0.1581 0.1982      5.8337      6.0736|
|  4:  3.2525 -  2.9576 0.99   1315  157 0.1752 0.2569      5.7911      6.0141|
|  5:  2.9576 -  2.7470 0.99   1300  142 0.1942 0.2519      5.6707      5.8782|
|  6:  2.7470 -  2.5859 0.99   1305  143 0.1819 0.2569      5.5629      5.7562|
|  7:  2.5859 -  2.4570 0.99   1303  137 0.1913 0.2386      5.5254       5.681|
|  8:  2.4570 -  2.3505 0.98   1258  148 0.1864 0.2748      5.4614      5.7522|
|  9:  2.3505 -  2.2603 0.98   1297  150 0.1812 0.2535      5.3851      5.6077|
| 10:  2.2603 -  2.1825 1.00   1292  139 0.1731 0.2645      5.3247      5.5649|
| 11:  2.1825 -  2.1145 0.98   1271  135 0.1724 0.2619      5.2778      5.5998|
| 12:  2.1145 -  2.0542 0.98   1268  143 0.1663 0.2207      5.2111      5.4544|
| 13:  2.0542 -  2.0003 0.98   1266  143 0.1835 0.2359      5.1463      5.3339|
| 14:  2.0003 -  1.9516 0.53    688   75 0.1780 0.2393      5.0554       5.324|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9649 -  4.6592  1401   159  0.91  12.75   0.97     0.94      11535.36|
|  2:  4.6592 -  3.7168  1345   145  0.92  12.88   1.04     1.02      17348.37|
|  3:  3.7168 -  3.2525  1321   143  0.87  19.14   1.06     1.05      23277.58|
|  4:  3.2525 -  2.9576  1315   157  0.85  21.80   1.03     0.97      21671.39|
|  5:  2.9576 -  2.7470  1300   142  0.81  25.43   1.01     0.95      18429.07|
|  6:  2.7470 -  2.5859  1305   143  0.82  24.89   0.99     0.94      15583.92|
|  7:  2.5859 -  2.4570  1303   137  0.81  25.50   1.01     0.97      14215.96|
|  8:  2.4570 -  2.3505  1258   148  0.81  25.71   0.99     0.94      12562.67|
|  9:  2.3505 -  2.2603  1297   150  0.82  24.29   0.99     0.96      10742.78|
| 10:  2.2603 -  2.1825  1292   139  0.82  24.61   1.01     0.95       9701.85|
| 11:  2.1825 -  2.1145  1271   135  0.82  24.18   1.03     0.96       8774.42|
| 12:  2.1145 -  2.0542  1268   143  0.83  24.08   1.01     0.97       8327.99|
| 13:  2.0542 -  2.0003  1266   143  0.82  24.47   1.00     0.97       6702.64|
| 14:  2.0003 -  1.9516   688    75  0.84  22.89   0.99     0.94       5271.38|
|alpha:            min =        0.94 max =            1.05 mean =         0.97|
|beta:             min =     5271.38 max =        23277.58 mean =     13480.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.96 mean =        22.21|
|phase err.(test): min =        0.00 max =           89.57 mean =        20.83|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.422)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.07  16.74    None  None   None       |
|    all(noH): 2823   0      0.00    126.07  16.74    None  None   None       |
|    Sol.    : 438    0      3.12    126.07  44.12    None  None   None       |
|    Mac.    : 2385   0      0.00    118.36  11.71    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:     0.003 -  12.610: 1711   |   5:    63.037 -  75.644:   67        |
|      1:    12.610 -  25.217:  578   |   6:    75.644 -  88.251:   14        |
|      2:    25.217 -  37.823:  178   |   7:    88.251 - 100.857:    1        |
|      3:    37.823 -  50.430:  147   |   8:   100.857 - 113.464:    1        |
|      4:    50.430 -  63.037:  122   |   9:   113.464 - 126.071:    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)= 368         
Filter by distance & map next to the model:
   mapped sites are within: 0.569 - 5.417
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 364 from: 368
   mapped sites are within: 0.733 - 5.417

peak=    8.751 closest distance to " CB  VAL A 296 " =    1.396
peak=    6.548 closest distance to " O   HOH Z 390 " =    1.694
peak=    6.492 closest distance to " CG2 VAL A 230 " =    1.376
peak=    6.322 closest distance to " O   HOH Z  15 " =    1.491
peak=    6.182 closest distance to " O   HOH Z 415 " =    1.737
peak=    6.181 closest distance to " CD  ARG A 138 " =    1.362
peak=    6.175 closest distance to " O   HOH Z 381 " =    1.503
peak=    5.965 closest distance to " O   HOH Z  61 " =    1.635
peak=    5.952 closest distance to " O   HOH Z 289 " =    1.975
peak=    5.900 closest distance to " O   HOH Z 279 " =    1.463
peak=    5.830 closest distance to " O   HOH Z 130 " =    2.074
peak=    5.791 closest distance to " O   SER A  62 " =    1.041
peak=    5.617 closest distance to " O   HOH Z 205 " =    1.680
peak=    5.464 closest distance to " O   HOH Z 385 " =    1.997
peak=    5.444 closest distance to " NH2 ARG A  56 " =    2.402
peak=    5.404 closest distance to " O   HOH Z 113 " =    1.837
peak=    5.367 closest distance to " CG2 THR A 246 " =    1.053
peak=    5.201 closest distance to " CD1AILE A 234 " =    0.926
peak=    5.199 closest distance to " O   HOH Z  45 " =    1.173
peak=    5.175 closest distance to " O   HOH Z  97 " =    1.595
peak=    5.129 closest distance to " O   HOH Z 138 " =    1.042
peak=    5.086 closest distance to " C   PRO A 198 " =    1.468
peak=    5.083 closest distance to " O   HOH Z 400 " =    1.124
peak=    5.071 closest distance to " O   HOH Z 179 " =    0.944
peak=    5.036 closest distance to " O   ASN A 285 " =    0.959
peak=    4.985 closest distance to " O   HOH Z 124 " =    1.964
peak=    4.894 closest distance to " O   HOH Z 178 " =    1.297
peak=    4.860 closest distance to " O   HOH Z  54 " =    1.537
peak=    4.835 closest distance to " O   HOH Z 410 " =    1.403
peak=    4.830 closest distance to " O   HOH Z 214 " =    1.644
peak=    4.817 closest distance to " O   HOH Z 161 " =    1.034
peak=    4.809 closest distance to " O   HOH Z 374 " =    1.260
peak=    4.784 closest distance to " O   HOH Z 428 " =    1.847
peak=    4.775 closest distance to " NZ BLYS A 290 " =    1.321
peak=    4.772 closest distance to " O   HOH Z 123 " =    1.841
peak=    4.763 closest distance to " O   HOH Z  65 " =    2.270
peak=    4.761 closest distance to " O   HOH Z 363 " =    1.365
peak=    4.700 closest distance to " O   HOH Z 137 " =    1.161
peak=    4.695 closest distance to " O   HOH Z 117 " =    1.206
peak=    4.690 closest distance to " O   SER A 273 " =    0.956
peak=    4.681 closest distance to " O   HOH Z  78 " =    2.015
peak=    4.626 closest distance to " N   SER A  63 " =    0.799
peak=    4.609 closest distance to " O   HOH Z  69 " =    1.760
peak=    4.603 closest distance to " O   HOH Z  28 " =    2.156
peak=    4.581 closest distance to " ND2 ASN A 249 " =    1.691
peak=    4.573 closest distance to " O   HOH Z 255 " =    1.119
peak=    4.566 closest distance to " O   HOH Z   9 " =    1.594
peak=    4.559 closest distance to " CG  LEU A   5 " =    1.581
peak=    4.530 closest distance to " O   HOH Z 399 " =    1.067
peak=    4.498 closest distance to " N   TYR A  15 " =    1.138
peak=    4.482 closest distance to " CB  PRO A  54 " =    1.196
peak=    4.474 closest distance to " O   HOH Z 291 " =    1.068
peak=    4.473 closest distance to " O   HOH Z  59 " =    1.432
peak=    4.467 closest distance to " O   HOH Z 403 " =    1.814
peak=    4.460 closest distance to " CG1AVAL A 121 " =    1.059
peak=    4.447 closest distance to " O   HOH Z 232 " =    2.098
peak=    4.432 closest distance to " CG2 THR A 279 " =    1.225
peak=    4.432 closest distance to " O   HOH Z 144 " =    1.912
peak=    4.424 closest distance to " O   HOH Z 416 " =    1.634
peak=    4.423 closest distance to " OD1 ASP A  50 " =    1.103
peak=    4.380 closest distance to " O   VAL A  72 " =    1.058
peak=    4.347 closest distance to " CD1 LEU A   5 " =    1.643
peak=    4.336 closest distance to " CB  ALA A  10 " =    1.051
peak=    4.334 closest distance to " O   HOH Z 127 " =    1.236
peak=    4.327 closest distance to " O   HOH Z  53 " =    2.327
peak=    4.283 closest distance to " NH2BARG A 145 " =    1.693
peak=    4.283 closest distance to " CD1 LEU A 281 " =    1.053
peak=    4.279 closest distance to " O   HOH Z 225 " =    1.549
peak=    4.269 closest distance to " O   HOH Z 375 " =    1.125
peak=    4.268 closest distance to " N   GLY A 287 " =    0.941
peak=    4.240 closest distance to " CD2 LEU A 228 " =    1.350
peak=    4.231 closest distance to " CE2 PHE A  16 " =    0.943
peak=    4.222 closest distance to " O   HOH Z 278 " =    1.766
peak=    4.217 closest distance to " OD1 ASP A  27 " =    1.084
peak=    4.217 closest distance to " O   HOH Z 192 " =    1.410
peak=    4.197 closest distance to " O   HOH Z 120 " =    0.967
peak=    4.168 closest distance to " CD2 TRP A 179 " =    2.114
peak=    4.167 closest distance to " O   HOH Z 388 " =    1.090
peak=    4.165 closest distance to " OG BSER A  12 " =    0.956
peak=    4.150 closest distance to " CB  ASN A 187 " =    1.209
peak=    4.148 closest distance to " CB  ARG A 275 " =    1.251
peak=    4.119 closest distance to " O   HOH Z 411 " =    3.441
peak=    4.109 closest distance to " O   HOH Z 359 " =    1.727
peak=    4.109 closest distance to " O   HOH Z 371 " =    1.941
peak=    4.101 closest distance to " O   HOH Z   7 " =    2.121
peak=    4.097 closest distance to " CG  PRO A 213 " =    1.310
peak=    4.078 closest distance to " NH2 ARG A 138 " =    1.296
peak=    4.071 closest distance to " CE AMET A  47 " =    1.512
peak=    4.058 closest distance to " CD1 PHE A 283 " =    0.991
peak=    4.052 closest distance to " NE2 GLN A  11 " =    1.389
peak=    4.042 closest distance to " O   HOH Z 105 " =    1.364
peak=    4.023 closest distance to " O   HOH Z 316 " =    2.936
peak=    4.019 closest distance to " O   HOH Z 358 " =    1.512
peak=    4.019 closest distance to " CD  ARG A 138 " =    1.117
peak=    4.009 closest distance to " CA  ALA A   1 " =    1.408
peak=    4.004 closest distance to " ND2 ASN A 285 " =    0.858
peak=    4.002 closest distance to " N   ALA A  64 " =    0.764
peak=    3.982 closest distance to " N   ASN A 285 " =    0.835
peak=    3.979 closest distance to " CG2 VAL A 296 " =    1.431
peak=    3.966 closest distance to " CB  ILE A 234 " =    0.832
peak=    3.963 closest distance to " O   HOH Z 431 " =    1.039
peak=    3.963 closest distance to " OD1 ASP A 286 " =    1.122
peak=    3.953 closest distance to " N   ALA A 100 " =    0.863
peak=    3.936 closest distance to " CG  ARG A  66 " =    2.185
peak=    3.936 closest distance to " O   HOH Z 126 " =    1.857
peak=    3.931 closest distance to " CB  ASN A 142 " =    1.073
peak=    3.929 closest distance to " CG  ASP A 238 " =    0.788
peak=    3.910 closest distance to " O   HOH Z 364 " =    1.645
peak=    3.903 closest distance to " OE1 GLU A   2 " =    1.890
peak=    3.899 closest distance to " O   HOH Z  37 " =    1.412
peak=    3.889 closest distance to " O   HOH Z 143 " =    1.357
peak=    3.883 closest distance to " OG  SER A 276 " =    0.899
peak=    3.882 closest distance to " N   GLN A  73 " =    1.501
peak=    3.875 closest distance to " ND2 ASN A  74 " =    0.885
peak=    3.874 closest distance to " O   HOH Z 108 " =    1.783
peak=    3.868 closest distance to " NH2AARG A 145 " =    2.145
peak=    3.866 closest distance to " O   HOH Z 427 " =    2.579
peak=    3.862 closest distance to " N   ALA A 154 " =    0.788
peak=    3.853 closest distance to " CB  GLN A 122 " =    1.051
peak=    3.845 closest distance to " O   HOH Z 328 " =    1.755
peak=    3.842 closest distance to " O   HOH Z 112 " =    1.103
peak=    3.839 closest distance to " CB  MET A  47 " =    1.465
peak=    3.830 closest distance to " O   HOH Z 185 " =    1.383
peak=    3.825 closest distance to " O   HOH Z 247 " =    1.474
peak=    3.815 closest distance to " NE BARG A 275 " =    1.246
peak=    3.808 closest distance to " CZ  PHE A  16 " =    1.098
peak=    3.792 closest distance to " CZ  PHE A  16 " =    1.002
peak=    3.792 closest distance to " O   HOH Z 272 " =    1.855
peak=    3.790 closest distance to " O   HOH Z 240 " =    1.683
peak=    3.790 closest distance to " O   HOH Z 427 " =    1.349
peak=    3.782 closest distance to " O   HOH Z 249 " =    1.350
peak=    3.781 closest distance to " O   HOH Z  24 " =    1.803
peak=    3.781 closest distance to " CG  GLN A  11 " =    1.924
peak=    3.781 closest distance to " CB  ASN A  60 " =    0.963
peak=    3.775 closest distance to " O   HOH Z 245 " =    1.201
peak=    3.775 closest distance to " OG ASER A 134 " =    1.371
peak=    3.770 closest distance to " CA  SER A  12 " =    1.657
peak=    3.764 closest distance to " CA  LEU A 282 " =    0.972
peak=    3.763 closest distance to " O   HOH Z 209 " =    1.218
peak=    3.763 closest distance to " O   HOH Z 334 " =    1.560
peak=    3.754 closest distance to " CG  PRO A 243 " =    1.227
peak=    3.750 closest distance to " CB  GLN A  94 " =    0.890
peak=    3.744 closest distance to " O   HOH Z 222 " =    1.460
peak=    3.743 closest distance to " CA  ARG A  36 " =    1.554
peak=    3.735 closest distance to " CB  SER A  63 " =    1.269
peak=    3.733 closest distance to " O   HOH Z  51 " =    1.514
peak=    3.724 closest distance to " OD1 ASN A  45 " =    1.188
peak=    3.716 closest distance to " O   HOH Z 269 " =    1.279
peak=    3.713 closest distance to " O   HOH Z 143 " =    2.350
peak=    3.712 closest distance to " NH2 ARG A  36 " =    0.940
peak=    3.710 closest distance to " O   HOH Z 291 " =    1.173
peak=    3.709 closest distance to " CB  SER A 216 " =    1.073
peak=    3.708 closest distance to " O   HOH Z 257 " =    2.162
peak=    3.705 closest distance to " O   HOH Z 238 " =    1.165
peak=    3.704 closest distance to " O   HOH Z  57 " =    1.158
peak=    3.701 closest distance to " C   GLY A  80 " =    0.878
peak=    3.684 closest distance to " O   HOH Z 126 " =    1.602
peak=    3.676 closest distance to " O   HOH Z 234 " =    3.632
peak=    3.671 closest distance to " O   HOH Z 347 " =    1.008
peak=    3.663 closest distance to " ND2 ASN A 284 " =    0.904
peak=    3.654 closest distance to " CG  ASN A  60 " =    1.232
peak=    3.654 closest distance to " O   HOH Z 158 " =    1.577
peak=    3.647 closest distance to " CB  GLN A  73 " =    1.048
peak=    3.646 closest distance to " CG2 VAL A 232 " =    1.161
peak=    3.641 closest distance to " CE  MET A  93 " =    1.472
peak=    3.641 closest distance to " CB  LEU A  83 " =    0.912
peak=    3.639 closest distance to " O   HOH Z 361 " =    1.719
peak=    3.631 closest distance to " O   HOH Z 414 " =    1.836
peak=    3.627 closest distance to " CB  LYS A 290 " =    0.896
peak=    3.623 closest distance to " O   HOH Z 368 " =    1.573
peak=    3.618 closest distance to " NE2 GLN A  58 " =    5.139
peak=    3.603 closest distance to " O   HOH Z 384 " =    2.133
peak=    3.595 closest distance to " CD1 TYR A  68 " =    1.233
peak=    3.594 closest distance to " O   HOH Z 331 " =    1.479
peak=    3.593 closest distance to " C   SER A  63 " =    0.988
peak=    3.591 closest distance to " CD2 TRP A  70 " =    1.787
peak=    3.591 closest distance to " OD2 ASP A  65 " =    2.039
peak=    3.589 closest distance to " O   HOH Z 215 " =    1.551
peak=    3.580 closest distance to " O   HOH Z 366 " =    2.893
peak=    3.580 closest distance to " O   HOH Z 344 " =    1.260
peak=    3.576 closest distance to " OD1 ASP A 107 " =    1.652
peak=    3.575 closest distance to " O   HOH Z 423 " =    1.840
peak=    3.566 closest distance to " O   HOH Z 226 " =    1.092
peak=    3.561 closest distance to " O   HOH Z 406 " =    1.127
peak=    3.561 closest distance to " O   HOH Z 124 " =    1.633
peak=    3.559 closest distance to " O   HOH Z 239 " =    1.559
peak=    3.557 closest distance to " O   HOH Z 357 " =    2.171
peak=    3.555 closest distance to " O   HOH Z 244 " =    1.396
peak=    3.554 closest distance to " O   HOH Z 417 " =    1.397
peak=    3.552 closest distance to " OD1 ASN A 170 " =    1.732
peak=    3.551 closest distance to " O   HOH Z 350 " =    1.229
peak=    3.548 closest distance to " CG  GLN A  88 " =    1.026
peak=    3.547 closest distance to " CB  ARG A 138 " =    0.975
peak=    3.544 closest distance to " C   GLY A 111 " =    1.582
peak=    3.544 closest distance to " CG2 VAL A 257 " =    0.966
peak=    3.534 closest distance to " O   HOH Z 326 " =    1.582
peak=    3.526 closest distance to " O   HOH Z 258 " =    1.195
peak=    3.521 closest distance to " NH1 ARG A 138 " =    1.089
peak=    3.518 closest distance to " O   HOH Z 182 " =    1.192
peak=    3.517 closest distance to " O   HOH Z 380 " =    3.354
peak=    3.512 closest distance to " CA  THR A 246 " =    1.325
peak=    3.510 closest distance to " CB  ALA A 248 " =    1.517
peak=    3.508 closest distance to " CZ BARG A 190 " =    1.545
peak=    3.504 closest distance to " N   MET A  40 " =    1.601
peak=    3.501 closest distance to " O   HOH Z 183 " =    1.096
peak=    3.501 closest distance to " CB  TRP A 123 " =    1.089
peak=    3.501 closest distance to " CZ3 TRP A 274 " =    1.335
peak=    3.494 closest distance to " O   HOH Z 363 " =    2.417
peak=    3.493 closest distance to " CB  VAL A 202 " =    1.738
peak=    3.493 closest distance to " O   HOH Z 112 " =    2.405
peak=    3.492 closest distance to " O   HOH Z 139 " =    1.693
peak=    3.487 closest distance to " OG  SER A  22 " =    2.705
peak=    3.486 closest distance to " O   HOH Z 108 " =    1.913
peak=    3.484 closest distance to " CA  ASP A 124 " =    0.796
peak=    3.475 closest distance to " CG  GLN A 223 " =    1.919
peak=    3.473 closest distance to " O   HOH Z 185 " =    1.623
peak=    3.472 closest distance to " NE2 GLN A  73 " =    1.696
peak=    3.472 closest distance to " O   HOH Z  43 " =    1.355
peak=    3.465 closest distance to " O   HOH Z 182 " =    2.288
peak=    3.462 closest distance to " CG  LEU A 228 " =    1.126
peak=    3.462 closest distance to " O   HOH Z 176 " =    1.551
peak=    3.461 closest distance to " CG2 THR A 294 " =    1.189
peak=    3.459 closest distance to " CB  SER A   3 " =    1.210
peak=    3.449 closest distance to " O   HOH Z 233 " =    1.392
peak=    3.446 closest distance to " O   HOH Z 151 " =    1.962
peak=    3.442 closest distance to " OD2 ASP A 286 " =    2.365
peak=    3.441 closest distance to " O   HOH Z  89 " =    1.582
peak=    3.441 closest distance to " O   ASP A 286 " =    2.392
peak=    3.438 closest distance to " O   ALA A 242 " =    0.963
peak=    3.436 closest distance to " O   HOH Z 113 " =    1.668
peak=    3.434 closest distance to " CB  GLN A  88 " =    1.434
peak=    3.434 closest distance to " CB  TRP A 179 " =    1.586
peak=    3.429 closest distance to " CG  MET A 188 " =    1.233
peak=    3.425 closest distance to " CA  ALA A 295 " =    0.862
peak=    3.420 closest distance to " O   HOH Z  92 " =    1.237
peak=    3.419 closest distance to " OE1 GLN A  77 " =    0.950
peak=    3.416 closest distance to " CZ3 TRP A  70 " =    1.062
peak=    3.414 closest distance to " OG  SER A  62 " =    3.443
peak=    3.414 closest distance to " O   HOH Z 147 " =    1.770
peak=    3.412 closest distance to " O   HOH Z 166 " =    1.407
peak=    3.412 closest distance to " O   HOH Z  46 " =    1.411
peak=    3.404 closest distance to " CD1 LEU A   5 " =    0.920
peak=    3.402 closest distance to " O   HOH Z 145 " =    2.164
peak=    3.399 closest distance to " CB  GLU A   2 " =    1.145
peak=    3.397 closest distance to " CG2 THR A 246 " =    2.016
peak=    3.395 closest distance to " O   HOH Z 426 " =    1.259
peak=    3.394 closest distance to " O   HOH Z  27 " =    1.014
peak=    3.392 closest distance to " O   HOH Z 236 " =    2.026
peak=    3.391 closest distance to " CD BLYS A 290 " =    1.135
peak=    3.390 closest distance to " CB  ALA A 137 " =    0.969
peak=    3.389 closest distance to " N   LEU A  25 " =    0.910
peak=    3.387 closest distance to " CB  ARG A 219 " =    0.836
peak=    3.384 closest distance to " CG  LEU A 167 " =    1.366
peak=    3.383 closest distance to " O   HOH Z 116 " =    1.436
peak=    3.381 closest distance to " O   HOH Z  72 " =    0.974
peak=    3.375 closest distance to " O   HOH Z  39 " =    1.322
peak=    3.375 closest distance to " CB  ARG A  79 " =    1.382
peak=    3.373 closest distance to " CD2 PHE A  59 " =    1.874
peak=    3.373 closest distance to " O   HOH Z 202 " =    1.612
peak=    3.368 closest distance to " O   HOH Z   6 " =    1.984
peak=    3.368 closest distance to " O   THR A   4 " =    1.160
peak=    3.361 closest distance to " O   HOH Z 132 " =    1.668
peak=    3.355 closest distance to " O   HOH Z 119 " =    2.145
peak=    3.352 closest distance to " O   HOH Z 367 " =    2.283
peak=    3.350 closest distance to " CG  LYS A 119 " =    1.246
peak=    3.348 closest distance to " N   ASN A 284 " =    1.102
peak=    3.346 closest distance to " O   PRO A  54 " =    0.743
peak=    3.327 closest distance to " C   ASP A 298 " =    1.402
peak=    3.324 closest distance to " CB  PHE A  16 " =    1.024
peak=    3.323 closest distance to " CE BMET A  47 " =    1.053
peak=    3.318 closest distance to " O   HOH Z 380 " =    2.020
peak=    3.318 closest distance to " O   HOH Z 186 " =    1.283
peak=    3.312 closest distance to " O   GLY A 302 " =    2.069
peak=    3.311 closest distance to " O   HOH Z 209 " =    2.017
peak=    3.307 closest distance to " CB  ARG A  36 " =    0.881
peak=    3.301 closest distance to " O   ASN A 217 " =    1.077
peak=    3.300 closest distance to " CB  ASP A 124 " =    0.917
peak=    3.300 closest distance to " CB  SER A  62 " =    1.254
peak=    3.292 closest distance to " CA  ARG A 195 " =    1.367
peak=    3.292 closest distance to " N   ALA A 161 " =    1.137
peak=    3.291 closest distance to " O   HOH Z 180 " =    2.221
peak=    3.290 closest distance to " OD2 ASP A 270 " =    1.386
peak=    3.287 closest distance to " O   HOH Z  51 " =    1.916
peak=    3.283 closest distance to " ND2 ASN A 285 " =    1.113
peak=    3.277 closest distance to " N   LYS A 119 " =    0.941
peak=    3.276 closest distance to " O   HOH Z  87 " =    1.268
peak=    3.275 closest distance to " O   HOH Z 262 " =    1.305
peak=    3.274 closest distance to " CG  PRO A 198 " =    1.365
peak=    3.271 closest distance to " OD1 ASP A 298 " =    2.487
peak=    3.271 closest distance to " O   ALA A 165 " =    1.178
peak=    3.270 closest distance to " N   GLN A 278 " =    0.958
peak=    3.265 closest distance to " CE  LYS A  48 " =    0.982
peak=    3.262 closest distance to " O   HOH Z 259 " =    2.265
peak=    3.258 closest distance to " CB  PHE A  61 " =    1.374
peak=    3.250 closest distance to " C   THR A  18 " =    1.219
peak=    3.249 closest distance to " O   HOH Z 230 " =    1.474
peak=    3.248 closest distance to " O   HOH Z  63 " =    1.882
peak=    3.246 closest distance to " CB  SER A 276 " =    1.369
peak=    3.244 closest distance to " CG2 THR A 251 " =    1.624
peak=    3.243 closest distance to " O   HOH Z 158 " =    2.230
peak=    3.242 closest distance to " CD  ARG A  56 " =    0.776
peak=    3.240 closest distance to " CZ  PHE A 208 " =    1.323
peak=    3.238 closest distance to " O   HOH Z  40 " =    3.254
peak=    3.231 closest distance to " CG  LEU A 297 " =    1.014
peak=    3.230 closest distance to " CA  GLU A  46 " =    0.733
peak=    3.227 closest distance to " O   HOH Z 167 " =    1.445
peak=    3.223 closest distance to " O   HOH Z 319 " =    1.472
peak=    3.218 closest distance to " CA  ARG A  24 " =    0.997
peak=    3.217 closest distance to " CE1 TYR A  68 " =    1.087
peak=    3.215 closest distance to " CB  LYS A  76 " =    1.087
peak=    3.213 closest distance to " N   VAL A  72 " =    0.875
peak=    3.207 closest distance to " O   GLY A 302 " =    1.623
peak=    3.197 closest distance to " CB  ASP A 200 " =    1.039
peak=    3.197 closest distance to " O   THR A 251 " =    1.074
peak=    3.196 closest distance to " CA  THR A 182 " =    1.274
peak=    3.196 closest distance to " CA  TYR A  30 " =    1.157
peak=    3.189 closest distance to " CB  ASP A 298 " =    1.142
peak=    3.187 closest distance to " O   HOH Z 402 " =    1.379
peak=    3.182 closest distance to " CZ  TYR A 214 " =    1.306
peak=    3.181 closest distance to " CA  ASN A  74 " =    1.362
peak=    3.180 closest distance to " NE2 GLN A  55 " =    1.397
peak=    3.175 closest distance to " O   HOH Z 422 " =    2.766
peak=    3.174 closest distance to " C   ALA A 137 " =    0.936
peak=    3.174 closest distance to " CD2 LEU A 281 " =    0.981
peak=    3.173 closest distance to " O   HOH Z 348 " =    1.363
peak=    3.173 closest distance to " CB  VAL A 230 " =    1.180
peak=    3.172 closest distance to " CG1BVAL A 121 " =    2.000
peak=    3.172 closest distance to " O   HOH Z 193 " =    1.759
peak=    3.170 closest distance to " O   HOH Z  32 " =    2.397
peak=    3.166 closest distance to " CB  PHE A 225 " =    1.518
peak=    3.165 closest distance to " O   HOH Z 127 " =    1.970
peak=    3.164 closest distance to " O   PHE A  61 " =    1.434
peak=    3.163 closest distance to " O   HOH Z 262 " =    2.390
peak=    3.155 closest distance to " CB  GLN A 103 " =    1.233
peak=    3.154 closest distance to " ND1 HIS A  81 " =    1.395
peak=    3.151 closest distance to " N   CYS A 260 " =    1.286
peak=    3.150 closest distance to " O   HOH Z 139 " =    5.417
peak=    3.144 closest distance to " O   HOH Z 269 " =    3.404
peak=    3.142 closest distance to " CG2 THR A 221 " =    1.332
peak=    3.141 closest distance to " CE  LYS A 289 " =    1.346
peak=    3.139 closest distance to " CB  GLN A  11 " =    1.485
peak=    3.137 closest distance to " O   PHE A  38 " =    2.079
peak=    3.136 closest distance to " CG1 VAL A 153 " =    0.979
peak=    3.130 closest distance to " CA  PRO A  54 " =    0.932
peak=    3.122 closest distance to " CA  LEU A 222 " =    1.056
peak=    3.121 closest distance to " O   HOH Z  88 " =    3.690
peak=    3.119 closest distance to " CE AMET A  47 " =    1.597
peak=    3.112 closest distance to " CB  ASN A 148 " =    1.525
peak=    3.106 closest distance to " O   HOH Z 270 " =    1.582
peak=    3.103 closest distance to " CB  ASP A 140 " =    0.924
peak=    3.100 closest distance to " CB  ALA A 291 " =    1.373
peak=    3.091 closest distance to " O   HOH Z 223 " =    0.899
peak=    3.088 closest distance to " O   HOH Z 285 " =    2.181
peak=    3.083 closest distance to " O   HOH Z 214 " =    1.703
peak=    3.083 closest distance to " CE2 PHE A 283 " =    0.805
peak=    3.076 closest distance to " N   THR A  18 " =    0.896
peak=    3.059 closest distance to " O   HOH Z 332 " =    1.339
peak=    3.059 closest distance to " O   HOH Z 417 " =    1.863
peak=    3.059 closest distance to " O   HOH Z 172 " =    1.818
peak=    3.052 closest distance to " CB  PHE A 130 " =    1.729
peak=    3.051 closest distance to " OG1 THR A  31 " =    1.283
peak=    3.051 closest distance to " O   HOH Z 359 " =    3.996
peak=    3.050 closest distance to " OE2 GLU A 236 " =    1.392
peak=    3.039 closest distance to " O   HOH Z 189 " =    2.350

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 199         
Filter by distance & map next to the model:
   mapped sites are within: 0.608 - 5.409
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 196 from: 199
   mapped sites are within: 0.733 - 5.409

peak=   -5.118 closest distance to " C   SER A  63 " =    1.011
peak=   -4.952 closest distance to " O   SER A  62 " =    1.045
peak=   -4.626 closest distance to " O   PRO A 198 " =    1.185
peak=   -4.422 closest distance to " OG  SER A  97 " =    2.421
peak=   -4.303 closest distance to " CB  ASP A  27 " =    2.577
peak=   -4.269 closest distance to " CD  ARG A 138 " =    1.026
peak=   -4.191 closest distance to " OG ASER A 134 " =    1.002
peak=   -4.135 closest distance to " O   SER A  22 " =    1.061
peak=   -4.088 closest distance to " CG2 VAL A 230 " =    0.955
peak=   -4.079 closest distance to " O   ALA A  10 " =    1.568
peak=   -4.056 closest distance to " CD1 LEU A  96 " =    2.280
peak=   -4.051 closest distance to " O   GLN A  73 " =    1.096
peak=   -4.050 closest distance to " CB  ASN A 285 " =    1.981
peak=   -3.983 closest distance to " O   GLY A  80 " =    2.507
peak=   -3.949 closest distance to " SD  MET A 113 " =    0.845
peak=   -3.901 closest distance to " CD2 TRP A 150 " =    1.383
peak=   -3.896 closest distance to " O   HOH Z 368 " =    1.437
peak=   -3.799 closest distance to " CD  ARG A  14 " =    3.035
peak=   -3.785 closest distance to " NH2 ARG A 138 " =    0.797
peak=   -3.776 closest distance to " CG  ASN A  60 " =    1.215
peak=   -3.774 closest distance to " CA  SER A  63 " =    1.338
peak=   -3.765 closest distance to " O   HOH Z 163 " =    1.635
peak=   -3.752 closest distance to " O   ALA A  51 " =    1.318
peak=   -3.739 closest distance to " O   HOH Z 158 " =    2.860
peak=   -3.730 closest distance to " O   HOH Z  24 " =    1.140
peak=   -3.724 closest distance to " CD1 LEU A 222 " =    2.572
peak=   -3.720 closest distance to " CA  GLY A 133 " =    2.005
peak=   -3.708 closest distance to " O   HOH Z  82 " =    1.482
peak=   -3.701 closest distance to " CG  GLU A   2 " =    2.192
peak=   -3.692 closest distance to " CE2 TYR A  30 " =    2.551
peak=   -3.685 closest distance to " O   PHE A 208 " =    1.655
peak=   -3.679 closest distance to " CB  ALA A 100 " =    2.124
peak=   -3.676 closest distance to " O   HOH Z 413 " =    4.179
peak=   -3.673 closest distance to " CD1 ILE A  33 " =    1.905
peak=   -3.671 closest distance to " O   HOH Z  56 " =    0.811
peak=   -3.658 closest distance to " O   SER A 135 " =    1.765
peak=   -3.657 closest distance to " N   VAL A 125 " =    1.097
peak=   -3.653 closest distance to " OD1 ASP A 200 " =    0.884
peak=   -3.649 closest distance to " CD  GLU A 277 " =    2.393
peak=   -3.647 closest distance to " O   HOH Z 186 " =    1.484
peak=   -3.642 closest distance to " OG1 THR A 178 " =    1.053
peak=   -3.639 closest distance to " O   HOH Z  13 " =    1.429
peak=   -3.639 closest distance to " O   HOH Z 245 " =    0.981
peak=   -3.635 closest distance to " O   GLY A  98 " =    2.156
peak=   -3.621 closest distance to " ND2 ASN A  74 " =    0.844
peak=   -3.615 closest distance to " CE BMET A  47 " =    1.255
peak=   -3.614 closest distance to " N   GLN A  55 " =    1.148
peak=   -3.607 closest distance to " OG  SER A 271 " =    1.127
peak=   -3.603 closest distance to " O   HOH Z  39 " =    0.981
peak=   -3.599 closest distance to " CA  GLY A  98 " =    1.723
peak=   -3.596 closest distance to " CD  GLN A  11 " =    0.933
peak=   -3.596 closest distance to " O   ASP A  65 " =    1.197
peak=   -3.587 closest distance to " CG BLYS A 290 " =    0.854
peak=   -3.586 closest distance to " O   HOH Z 336 " =    4.655
peak=   -3.581 closest distance to " O   HOH Z 264 " =    1.172
peak=   -3.574 closest distance to " OD1 ASP A  27 " =    0.737
peak=   -3.567 closest distance to " O   HOH Z 390 " =    2.754
peak=   -3.557 closest distance to " O   HOH Z  75 " =    1.664
peak=   -3.554 closest distance to " CD2 LEU A   5 " =    0.839
peak=   -3.552 closest distance to " CG  PRO A 163 " =    2.434
peak=   -3.546 closest distance to " CG2 THR A 178 " =    2.285
peak=   -3.528 closest distance to " N   ALA A  43 " =    2.748
peak=   -3.505 closest distance to " O   LYS A 119 " =    0.807
peak=   -3.500 closest distance to " N   ASN A 127 " =    1.237
peak=   -3.498 closest distance to " O   HOH Z 117 " =    1.138
peak=   -3.495 closest distance to " O   HOH Z 255 " =    0.948
peak=   -3.494 closest distance to " O   GLN A  11 " =    1.644
peak=   -3.492 closest distance to " O   HOH Z 324 " =    2.361
peak=   -3.491 closest distance to " O   HOH Z 431 " =    0.870
peak=   -3.484 closest distance to " O   HOH Z   1 " =    3.298
peak=   -3.483 closest distance to " O   HOH Z 221 " =    1.028
peak=   -3.476 closest distance to " O   HOH Z 178 " =    1.024
peak=   -3.467 closest distance to " O   ASP A 132 " =    1.432
peak=   -3.448 closest distance to " O   HOH Z 411 " =    4.507
peak=   -3.445 closest distance to " CD  LYS A 289 " =    2.079
peak=   -3.442 closest distance to " O   HOH Z 313 " =    1.277
peak=   -3.441 closest distance to " O   HOH Z 153 " =    2.204
peak=   -3.439 closest distance to " CG1 ILE A 234 " =    1.778
peak=   -3.430 closest distance to " CG1AVAL A  72 " =    1.890
peak=   -3.428 closest distance to " O   HOH Z 386 " =    1.823
peak=   -3.427 closest distance to " OG1 THR A 294 " =    2.553
peak=   -3.424 closest distance to " ND2 ASN A 285 " =    2.167
peak=   -3.420 closest distance to " CD1 LEU A   5 " =    2.564
peak=   -3.414 closest distance to " CG1 VAL A 257 " =    0.852
peak=   -3.412 closest distance to " C   PHE A  61 " =    1.068
peak=   -3.409 closest distance to " O   LYS A  76 " =    0.837
peak=   -3.408 closest distance to " CZ  PHE A  16 " =    2.115
peak=   -3.406 closest distance to " CB  SER A 276 " =    1.405
peak=   -3.404 closest distance to " CA  VAL A 296 " =    1.165
peak=   -3.402 closest distance to " N   HIS A 115 " =    1.919
peak=   -3.400 closest distance to " O   HOH Z 210 " =    1.782
peak=   -3.388 closest distance to " N   GLN A  58 " =    1.146
peak=   -3.386 closest distance to " N   GLN A 240 " =    2.165
peak=   -3.382 closest distance to " N   THR A 220 " =    2.109
peak=   -3.381 closest distance to " CG  ASN A 284 " =    1.320
peak=   -3.376 closest distance to " CG  PRO A 243 " =    1.941
peak=   -3.374 closest distance to " O   HOH Z 407 " =    3.367
peak=   -3.371 closest distance to " O   HOH Z 249 " =    5.029
peak=   -3.370 closest distance to " CE1 PHE A  16 " =    1.412
peak=   -3.368 closest distance to " O   HOH Z 274 " =    2.864
peak=   -3.365 closest distance to " N   THR A 220 " =    1.715
peak=   -3.363 closest distance to " O   HOH Z 117 " =    1.466
peak=   -3.363 closest distance to " O   ASN A 301 " =    1.131
peak=   -3.360 closest distance to " CZ  ARG A  66 " =    0.851
peak=   -3.359 closest distance to " N   ARG A 156 " =    0.894
peak=   -3.358 closest distance to " ND2 ASN A 209 " =    1.593
peak=   -3.354 closest distance to " O   HOH Z  86 " =    1.027
peak=   -3.349 closest distance to " N   SER A 210 " =    1.146
peak=   -3.348 closest distance to " O   HOH Z 340 " =    1.751
peak=   -3.343 closest distance to " O   HOH Z 359 " =    1.863
peak=   -3.343 closest distance to " CD2 PHE A  61 " =    1.051
peak=   -3.340 closest distance to " O   HOH Z 354 " =    2.600
peak=   -3.340 closest distance to " O   HOH Z 139 " =    2.337
peak=   -3.339 closest distance to " CB  VAL A 125 " =    1.594
peak=   -3.335 closest distance to " NE2 GLN A  58 " =    3.703
peak=   -3.335 closest distance to " O   HOH Z 427 " =    0.885
peak=   -3.332 closest distance to " O   HOH Z 236 " =    2.160
peak=   -3.326 closest distance to " O   HOH Z 113 " =    2.152
peak=   -3.323 closest distance to " O   HOH Z 404 " =    1.138
peak=   -3.311 closest distance to " O   HOH Z 263 " =    5.175
peak=   -3.306 closest distance to " O   HOH Z 385 " =    0.752
peak=   -3.304 closest distance to " O   HOH Z 426 " =    1.492
peak=   -3.297 closest distance to " O   HOH Z 395 " =    2.162
peak=   -3.294 closest distance to " O   THR A   4 " =    1.394
peak=   -3.293 closest distance to " O   HOH Z 251 " =    1.409
peak=   -3.291 closest distance to " O   ILE A  49 " =    1.594
peak=   -3.288 closest distance to " O   HOH Z  52 " =    1.000
peak=   -3.287 closest distance to " O   ARG A  66 " =    1.039
peak=   -3.277 closest distance to " O   SER A 273 " =    0.733
peak=   -3.275 closest distance to " O   HOH Z 126 " =    1.937
peak=   -3.274 closest distance to " O   TRP A 150 " =    1.355
peak=   -3.270 closest distance to " O   HOH Z 257 " =    0.992
peak=   -3.267 closest distance to " CB  ALA A   9 " =    2.656
peak=   -3.265 closest distance to " OXT GLY A 302 " =    4.707
peak=   -3.261 closest distance to " OE1 GLN A 223 " =    2.312
peak=   -3.256 closest distance to " O   ASP A 286 " =    1.176
peak=   -3.256 closest distance to " CA  ARG A  56 " =    1.002
peak=   -3.255 closest distance to " CG2AVAL A  41 " =    2.638
peak=   -3.250 closest distance to " ND2 ASN A 285 " =    1.239
peak=   -3.248 closest distance to " O   HOH Z 389 " =    2.007
peak=   -3.247 closest distance to " O   HOH Z 409 " =    1.535
peak=   -3.245 closest distance to " N   GLN A  55 " =    1.529
peak=   -3.244 closest distance to " CG2 VAL A  78 " =    2.637
peak=   -3.244 closest distance to " N   GLN A 122 " =    1.524
peak=   -3.240 closest distance to " CB  PHE A 283 " =    2.343
peak=   -3.238 closest distance to " O   HOH Z  51 " =    1.037
peak=   -3.238 closest distance to " O   HOH Z 134 " =    1.898
peak=   -3.233 closest distance to " CD2 PHE A 283 " =    0.998
peak=   -3.233 closest distance to " O   HOH Z 435 " =    2.482
peak=   -3.228 closest distance to " OD1 ASN A 249 " =    1.614
peak=   -3.228 closest distance to " O   HOH Z 377 " =    1.445
peak=   -3.225 closest distance to " O   ALA A 165 " =    1.181
peak=   -3.221 closest distance to " ND2 ASN A  45 " =    1.386
peak=   -3.214 closest distance to " NH1 ARG A  56 " =    2.527
peak=   -3.214 closest distance to " CA  GLY A  23 " =    2.382
peak=   -3.213 closest distance to " CD2 LEU A 297 " =    1.158
peak=   -3.210 closest distance to " CB  ALA A 227 " =    2.034
peak=   -3.206 closest distance to " O   HOH Z 267 " =    0.975
peak=   -3.205 closest distance to " CB  ALA A 248 " =    1.949
peak=   -3.197 closest distance to " O   ARG A  36 " =    0.862
peak=   -3.194 closest distance to " CG1 VAL A 296 " =    1.855
peak=   -3.190 closest distance to " CZ  PHE A  61 " =    2.475
peak=   -3.187 closest distance to " NE  ARG A 269 " =    1.680
peak=   -3.184 closest distance to " N   GLN A  11 " =    0.968
peak=   -3.181 closest distance to " O   HOH Z  20 " =    1.421
peak=   -3.180 closest distance to " ND2 ASN A 173 " =    1.823
peak=   -3.176 closest distance to " CA  GLY A  35 " =    1.944
peak=   -3.175 closest distance to " CE3 TRP A 274 " =    2.490
peak=   -3.175 closest distance to " O   GLU A 277 " =    2.830
peak=   -3.172 closest distance to " CG  ASP A 162 " =    1.838
peak=   -3.172 closest distance to " O   HOH Z 339 " =    1.911
peak=   -3.171 closest distance to " O   HOH Z 412 " =    5.409
peak=   -3.168 closest distance to " O   VAL A  72 " =    1.034
peak=   -3.165 closest distance to " O   HOH Z 414 " =    1.193
peak=   -3.164 closest distance to " O   HOH Z 388 " =    1.714
peak=   -3.162 closest distance to " C   ASN A 285 " =    1.005
peak=   -3.151 closest distance to " CB  ALA A 291 " =    1.977
peak=   -3.145 closest distance to " NH2AARG A 275 " =    5.388
peak=   -3.135 closest distance to " O   HOH Z 429 " =    1.001
peak=   -3.135 closest distance to " CB  ALA A 244 " =    2.005
peak=   -3.133 closest distance to " O   HOH Z 390 " =    2.191
peak=   -3.130 closest distance to " O   HOH Z  93 " =    2.013
peak=   -3.126 closest distance to " O   GLN A  88 " =    1.628
peak=   -3.126 closest distance to " O   HOH Z 371 " =    2.639
peak=   -3.126 closest distance to " NE2 GLN A  77 " =    2.243
peak=   -3.114 closest distance to " O   HOH Z 209 " =    1.707
peak=   -3.110 closest distance to " CG AARG A 145 " =    0.743
peak=   -3.087 closest distance to " O   HOH Z  77 " =    1.597
peak=   -3.084 closest distance to " CA  GLY A  57 " =    2.028
peak=   -3.080 closest distance to " O   HOH Z 392 " =    3.001
peak=   -3.070 closest distance to " O   HOH Z  60 " =    1.323
peak=   -3.068 closest distance to " O   ILE A 106 " =    2.189
peak=   -3.051 closest distance to " CG  TRP A 266 " =    1.330
peak=   -3.042 closest distance to " N   MET A 188 " =    1.785
peak=   -3.018 closest distance to " C   SER A  63 " =    1.062
peak=   -3.001 closest distance to " N   ASN A 127 " =    1.479

================= 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    :  0.5106 0.5146   6.308763e+00   6.304913e+00
   1_bss:  0.5026 0.5020   6.304979e+00   6.298627e+00
   1_xyz:  0.4553 0.4828   6.261267e+00   6.281215e+00
   1_adp:  0.4197 0.4793   6.229662e+00   6.280030e+00
   1_occ:  0.4196 0.4796   6.229589e+00   6.280404e+00
   2_bss:  0.4182 0.4775   6.229783e+00   6.279063e+00
   2_xyz:  0.3783 0.4479   6.157360e+00   6.247520e+00
   2_adp:  0.3690 0.4416   6.145815e+00   6.239891e+00
   2_occ:  0.3687 0.4413   6.145113e+00   6.239491e+00
   3_bss:  0.3683 0.4417   6.146265e+00   6.239957e+00
   3_xyz:  0.3281 0.4074   6.064018e+00   6.189726e+00
   3_adp:  0.3065 0.3971   6.027597e+00   6.179243e+00
   3_occ:  0.3064 0.3973   6.027655e+00   6.179254e+00
   4_bss:  0.3064 0.3960   6.027436e+00   6.178597e+00
   4_xyz:  0.2635 0.3452   5.895489e+00   6.073850e+00
   4_adp:  0.2434 0.3210   5.834540e+00   6.011945e+00
   4_occ:  0.2427 0.3206   5.833738e+00   6.011869e+00
   5_bss:  0.2426 0.3189   5.831414e+00   6.008589e+00
   5_xyz:  0.1900 0.2537   5.608052e+00   5.822487e+00
   5_adp:  0.1653 0.2287   5.491153e+00   5.730497e+00
   5_occ:  0.1651 0.2281   5.489398e+00   5.728386e+00
   5_bss:  0.1649 0.2267   5.486558e+00   5.725901e+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:  0.410  20.000   5.824   8.446   7.475   0.000   0.000   0.000
   1_xyz:  0.410  20.000   5.824   8.446   7.475   0.000   0.000   0.000
   1_adp:  0.410  20.000   5.824   8.446   7.475   0.000   0.000   0.000
   1_occ:  0.410  20.000   5.824   8.446   7.475   0.000   0.000   0.000
   2_bss:  0.370  34.848   3.255   4.584   4.851   0.000   0.000   0.000
   2_xyz:  0.370  34.848   3.255   4.584   4.851   0.000   0.000   0.000
   2_adp:  0.370  34.848   3.255   4.584   4.851   0.000   0.000   0.000
   2_occ:  0.370  34.848   3.255   4.584   4.851   0.000   0.000   0.000
   3_bss:  0.372  54.991   1.901   2.528   2.745   0.000   0.000   0.000
   3_xyz:  0.372  54.991   1.901   2.528   2.745   0.000   0.000   0.000
   3_adp:  0.372  54.991   1.901   2.528   2.745   0.000   0.000   0.000
   3_occ:  0.372  54.991   1.901   2.528   2.745   0.000   0.000   0.000
   4_bss:  0.361  62.022   1.363   1.477   2.026   0.000   0.000   0.000
   4_xyz:  0.361  62.022   1.363   1.477   2.026   0.000   0.000   0.000
   4_adp:  0.361  62.022   1.363   1.477   2.026   0.000   0.000   0.000
   4_occ:  0.361  62.022   1.363   1.477   2.026   0.000   0.000   0.000
   5_bss:  0.341  52.352   0.496   0.489   1.096   0.000   0.000   0.000
   5_xyz:  0.341  52.352   0.496   0.489   1.096   0.000   0.000   0.000
   5_adp:  0.341  52.352   0.496   0.489   1.096   0.000   0.000   0.000
   5_occ:  0.341  52.352   0.496   0.489   1.096   0.000   0.000   0.000
   5_bss:  0.318  47.300  -0.081  -0.557   0.609  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.903 0.3045  0.3741    87920.756
   1_bss:  66.481 0.3091  0.4630    85522.412
   1_xyz:  60.959 0.3802  0.5603    75320.083
   1_adp:  60.803 0.3821  0.6308    75762.457
   1_occ:  60.834 0.3819  0.6301    76188.235
   2_bss:  60.492 0.3861  0.5779    75368.412
   2_xyz:  54.372 0.4638  0.6938    62872.198
   2_adp:  52.300 0.4908  0.7574    60607.731
   2_occ:  52.232 0.4916  0.7584    60411.117
   3_bss:  52.155 0.4925  0.7131    60345.909
   3_xyz:  45.704 0.5726  0.8230    48858.798
   3_adp:  43.786 0.5966  0.8495    46473.691
   3_occ:  43.807 0.5963  0.8490    46485.590
   4_bss:  43.748 0.5970  0.8269    46376.191
   4_xyz:  37.068 0.6763  0.9155    33027.411
   4_adp:  32.930 0.7251  0.9472    27754.452
   4_occ:  32.939 0.7250  0.9463    27753.503
   5_bss:  32.802 0.7263  0.9159    27394.114
   5_xyz:  25.246 0.8086  0.9868    16875.716
   5_adp:  22.214 0.8401  0.9934    13734.627
   5_occ:  22.151 0.8407  0.9933    13641.783
   5_bss:  22.070 0.8413  0.9684    13480.990
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.087   5.2863e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.087   5.2863e+01
   1_xyz:   1.690  0.013  0.105 18.499  0.007  4.105   1.4571e-01
   1_adp:   1.690  0.013  0.105 18.499  0.007  4.105   1.4571e-01
   1_occ:   1.690  0.013  0.105 18.499  0.007  4.105   1.4571e-01
   2_bss:   1.690  0.013  0.105 18.499  0.007  4.105   1.4571e-01
   2_xyz:   1.173  0.008  0.081 16.648  0.005  4.102   9.3141e-02
   2_adp:   1.173  0.008  0.081 16.648  0.005  4.102   9.3141e-02
   2_occ:   1.173  0.008  0.081 16.648  0.005  4.102   9.3141e-02
   3_bss:   1.173  0.008  0.081 16.648  0.005  4.102   9.3141e-02
   3_xyz:   1.121  0.008  0.080 16.025  0.005  4.115   7.8129e-02
   3_adp:   1.121  0.008  0.080 16.025  0.005  4.115   7.8129e-02
   3_occ:   1.121  0.008  0.080 16.025  0.005  4.115   7.8129e-02
   4_bss:   1.121  0.008  0.080 16.025  0.005  4.115   7.8129e-02
   4_xyz:   1.169  0.009  0.080 16.072  0.005  4.108   8.5375e-02
   4_adp:   1.169  0.009  0.080 16.072  0.005  4.108   8.5375e-02
   4_occ:   1.169  0.009  0.080 16.072  0.005  4.108   8.5375e-02
   5_bss:   1.169  0.009  0.080 16.072  0.005  4.108   8.5375e-02
   5_xyz:   1.168  0.008  0.078 15.889  0.004  4.108   8.1089e-02
   5_adp:   1.168  0.008  0.078 15.889  0.004  4.108   8.1089e-02
   5_occ:   1.168  0.008  0.078 15.889  0.004  4.108   8.1089e-02
   5_bss:   1.168  0.008  0.078 15.889  0.004  4.108   8.1089e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8479e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8479e+00
   1_xyz:  12.822  0.189  0.418 89.502  0.053  2.098   9.4994e-02
   1_adp:  12.822  0.189  0.418 89.502  0.053  2.098   9.4994e-02
   1_occ:  12.822  0.189  0.418 89.502  0.053  2.098   9.4994e-02
   2_bss:  12.822  0.189  0.418 89.502  0.053  2.098   9.4994e-02
   2_xyz:   6.983  0.082  0.299 89.753  0.045  2.002   6.6415e-02
   2_adp:   6.983  0.082  0.299 89.753  0.045  2.002   6.6415e-02
   2_occ:   6.983  0.082  0.299 89.753  0.045  2.002   6.6415e-02
   3_bss:   6.983  0.082  0.299 89.753  0.045  2.002   6.6415e-02
   3_xyz:   7.704  0.062  0.401 83.608  0.053  2.185   5.2205e-02
   3_adp:   7.704  0.062  0.401 83.608  0.053  2.185   5.2205e-02
   3_occ:   7.704  0.062  0.401 83.608  0.053  2.185   5.2205e-02
   4_bss:   7.704  0.062  0.401 83.608  0.053  2.185   5.2205e-02
   4_xyz:   7.373  0.078  0.302 86.993  0.034  2.161   8.2940e-02
   4_adp:   7.373  0.078  0.302 86.993  0.034  2.161   8.2940e-02
   4_occ:   7.373  0.078  0.302 86.993  0.034  2.161   8.2940e-02
   5_bss:   7.373  0.078  0.302 86.993  0.034  2.161   8.2940e-02
   5_xyz:   7.820  0.065  0.263 80.440  0.021  2.158   7.8843e-02
   5_adp:   7.820  0.065  0.263 80.440  0.021  2.158   7.8843e-02
   5_occ:   7.820  0.065  0.263 80.440  0.021  2.158   7.8843e-02
   5_bss:   7.820  0.065  0.263 80.440  0.021  2.158   7.8843e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 110.84   0.00  17.36  95.56   0.00  16.36 110.84   0.00  22.86
   1_occ: 110.84   0.00  17.36  95.56   0.00  16.36 110.84   0.00  22.86
   2_bss: 110.84   0.00  17.36  95.56   0.00  16.36 110.84   0.00  22.86
   2_xyz: 110.84   0.00  17.36  95.56   0.00  16.36 110.84   0.00  22.86
   2_adp: 112.27   0.00  16.85  96.48   0.00  15.60 112.27   0.00  23.65
   2_occ: 112.27   0.00  16.85  96.48   0.00  15.60 112.27   0.00  23.65
   3_bss: 112.27   0.00  16.85  96.48   0.00  15.60 112.27   0.00  23.65
   3_xyz: 112.27   0.00  16.85  96.48   0.00  15.60 112.27   0.00  23.65
   3_adp: 129.50   0.00  18.52 117.42   0.00  16.24 129.50   0.00  30.92
   3_occ: 129.50   0.00  18.52 117.42   0.00  16.24 129.50   0.00  30.92
   4_bss: 129.50   0.00  18.52 117.42   0.00  16.24 129.50   0.00  30.92
   4_xyz: 129.50   0.00  18.52 117.42   0.00  16.24 129.50   0.00  30.92
   4_adp: 126.05   0.00  16.54 117.20   0.00  13.10 126.05   0.00  35.30
   4_occ: 126.05   0.00  16.54 117.20   0.00  13.10 126.05   0.00  35.30
   5_bss: 126.05   0.00  16.54 117.20   0.00  13.10 126.05   0.00  35.30
   5_xyz: 126.05   0.00  16.54 117.20   0.00  13.10 126.05   0.00  35.30
   5_adp: 126.07   0.00  16.74 118.36   0.00  11.71 126.07   3.12  44.11
   5_occ: 126.07   0.00  16.74 118.36   0.00  11.71 126.07   3.12  44.11
   5_bss: 126.07   0.00  16.74 118.36   0.00  11.71 126.07   3.12  44.12
------------------------------------------------------------------------
 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:    1.266    0.025    0.407
   1_adp:    1.266    0.025    0.407
   1_occ:    1.266    0.025    0.407
   2_bss:    1.266    0.025    0.407
   2_xyz:    1.719    0.023    0.547
   2_adp:    1.719    0.023    0.547
   2_occ:    1.719    0.023    0.547
   3_bss:    1.719    0.023    0.547
   3_xyz:    1.563    0.032    0.644
   3_adp:    1.563    0.032    0.644
   3_occ:    1.563    0.032    0.644
   4_bss:    1.563    0.032    0.644
   4_xyz:    1.886    0.049    0.791
   4_adp:    1.886    0.049    0.791
   4_occ:    1.886    0.049    0.791
   5_bss:    1.886    0.049    0.791
   5_xyz:    2.110    0.039    0.919
   5_adp:    2.110    0.039    0.919
   5_occ:    2.110    0.039    0.919
   5_bss:    2.110    0.039    0.919
------------------------------------------------------------------------

CPU time actual refinement: 361.75


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/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_727/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_727/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 361.59 
  Macro-tasks:
    bulk solvent and scale       = 43.84  
    individual site refinement   = 155.09 
    weights calculation          = 33.72  
    collect and process          = 6.32   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 239.10 
  Micro-tasks:
    mask                            = 3.25   
    f_calc                          = 115.58 
    alpha_beta                      = 8.48   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 124.05 
    fmodel                         = 7.08   
    r_factors                      = 0.22   
    phase_errors                   = 9.19   
    foms                           = 0.32   
    TOTAL for micro-tasks          = 269.33 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.136 micro seconds
Total CPU time: 6.27 minutes
from_scatterers_fft:    615 calls, 115.20 s
gradients_fft:          559 calls, 111.29 s

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

# Date 2008-01-16 Time 02:16:30 PST -0800 (1200478590.84 s)
Start R-work = 0.5106, R-free = 0.5146 (no bulk solvent and anisotropic scale)
Final R-work = 0.1781, R-free = 0.2404 (no bulk solvent and anisotropic scale)

Start R-work = 0.5026, R-free = 0.5020
Final R-work = 0.1649, R-free = 0.2267