# Date 2008-01-16 Time 03:37:10 PST -0800 (1200483430.29 s)
#phil __OFF__

Command line arguments: "../1306.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25907
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1306

-------------------------------------------------------------------------------
  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: (72.0062, 47.6339, 87.6859, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.32, per 1000 atoms: 1.18


================================== 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: (72.0062, 47.6339, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3277 2.03038
Completeness in resolution range: 0.976764
Completeness with d_max=infinity: 0.973754

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3277
                             d_min =   2.0304

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: (72.0062, 47.6339, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3277 2.03038
Completeness in resolution range: 0.976764
Completeness with d_max=infinity: 0.973754

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3282 -  4.3442 [2099/2124]  1889   210  10.0%
  bin  2:  4.3442 -  3.4612 [2031/2051]  1828   203  10.0%
  bin  3:  3.4612 -  3.0275 [1997/2016]  1795   202  10.1%
  bin  4:  3.0275 -  2.7525 [1971/2001]  1777   194   9.8%
  bin  5:  2.7525 -  2.5561 [1977/1996]  1780   197  10.0%
  bin  6:  2.5561 -  2.4060 [1955/1980]  1760   195  10.0%
  bin  7:  2.4060 -  2.2860 [1947/1975]  1747   200  10.3%
  bin  8:  2.2860 -  2.1867 [1940/1976]  1747   193   9.9%
  bin  9:  2.1867 -  2.1028 [1932/1974]  1744   188   9.7%
  bin 10:  2.1028 -  2.0304 [1740/1962]  1563   177  10.2%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/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:
        1.35 -     2.06: 2
        2.06 -     2.77: 462
        2.77 -     3.48: 4422
        3.48 -     4.19: 9102
        4.19 -     4.90: 13623
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.350 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 277 " - " O   HOH Z 343 "  2.154 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 343 " - " O   HOH Z 277 "  2.154 3.040 -x+1/2,-y+1,z-1/2
  " CZ BARG A 275 " - " O  BHOH Z 338 "  2.218 3.270
  ... (remaining 27606 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_1306/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/model_refine_001.geo

CPU time processing inputs: 8.89


============================ 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 = 72.00625 47.63395 87.68585 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5045   r_free= 0.4905   ksol= 0.00   Bsol= 0.00   scale= 0.758    |
|                                                                             |
| 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:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.298938                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3282 -  4.8452 0.99   1372  152 0.4092 0.3897      6.6158      6.5531|
|  2:  4.8452 -  3.8661 0.99   1315  146 0.4347 0.4625      6.8551       6.922|
|  3:  3.8661 -  3.3834 0.99   1287  144 0.4760 0.4571      6.7324      6.7195|
|  4:  3.3834 -  3.0768 0.99   1277  144 0.5017 0.4349      6.5753      6.4944|
|  5:  3.0768 -  2.8578 0.99   1280  141 0.5169 0.5204       6.392      6.4159|
|  6:  2.8578 -  2.6902 0.99   1269  139 0.5409 0.5258      6.3219      6.2398|
|  7:  2.6902 -  2.5561 0.99   1269  140 0.5366 0.4972      6.2467      6.2487|
|  8:  2.5561 -  2.4453 0.98   1255  143 0.5432 0.4979       6.214      6.1621|
|  9:  2.4453 -  2.3515 0.98   1243  133 0.5448 0.6013      6.1325      6.1907|
| 10:  2.3515 -  2.2707 1.00   1249  145 0.5516 0.5394      6.1366      6.1607|
| 11:  2.2707 -  2.1999 0.97   1261  136 0.5328 0.5186      6.0548      6.0709|
| 12:  2.1999 -  2.1372 0.98   1231  138 0.5506 0.5342      6.0075      6.0212|
| 13:  2.1372 -  2.0810 0.99   1241  142 0.5373 0.4946      5.9077      5.8726|
| 14:  2.0810 -  2.0304 0.84   1081  116 0.5609 0.5201      5.8454      5.7669|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3282 -  4.8452  1372   152  0.68  35.78   0.78     0.71      76927.58|
|  2:  4.8452 -  3.8661  1315   146  0.67  37.68   0.85     0.72     117136.13|
|  3:  3.8661 -  3.3834  1287   144  0.56  46.71   0.78     0.65     128091.19|
|  4:  3.3834 -  3.0768  1277   144  0.46  55.11   0.77     0.54     113414.05|
|  5:  3.0768 -  2.8578  1280   141  0.37  62.08   0.70     0.44      91333.29|
|  6:  2.8578 -  2.6902  1269   139  0.34  64.47   0.69     0.38      77541.90|
|  7:  2.6902 -  2.5561  1269   140  0.27  69.41   0.69     0.30      72849.63|
|  8:  2.5561 -  2.4453  1255   143  0.22  73.95   0.71     0.25      69359.58|
|  9:  2.4453 -  2.3515  1243   133  0.17  77.59   0.68     0.19      65500.00|
| 10:  2.3515 -  2.2707  1249   145  0.19  76.08   0.70     0.21      59535.03|
| 11:  2.2707 -  2.1999  1261   136  0.24  71.82   0.73     0.29      51888.42|
| 12:  2.1999 -  2.1372  1231   138  0.29  68.66   0.72     0.35      45735.82|
| 13:  2.1372 -  2.0810  1241   142  0.28  68.96   0.69     0.32      38264.97|
| 14:  2.0810 -  2.0304  1081   116  0.20  75.29   0.67     0.21      33179.82|
|alpha:            min =        0.19 max =            0.72 mean =         0.40|
|beta:             min =    33179.82 max =       128091.19 mean =     75151.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.67|
|phase err.(test): min =        0.00 max =           89.95 mean =        62.35|
|-----------------------------------------------------------------------------|

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

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 1
total                    = 1

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.164921             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.358   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.170463              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 84.547   (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:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       23 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      158 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      676 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1466 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2560 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3819 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4935 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6407 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7576 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.789 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.093    4.900  1.196 |       1.640 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.00   min = 0.30   number of occupancies < 0.1 = 0      |
|-----------------------------------------------------------------------------|

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5079   r_free= 0.4943   ksol= 0.00   Bsol= 0.00   scale= 0.733    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.299269                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4977   r_free= 0.4852   ksol= 0.28   Bsol= 20.00   scale= 0.936   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.86,8.06,8.29,0.00,0.00,0.00); trace/3= 8.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.295063                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.788476             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.002   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.632657              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.360   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4977      final r-factor (work) = 0.4223          |
| start r-factor (free) = 0.4852      final r-factor (free) = 0.4395          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 110.8014 = 17.79 * 0.50 * 6.2977 + 1.00 * 54.7885                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 55.5424 = 17.79 * 0.50 * 6.2258 + 1.00 * 0.1687                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4223      final r-factor (work) = 0.3823          |
| start r-factor (free) = 0.4395      final r-factor (free) = 0.4264          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.1790 = 1.63 * 1.00 * 6.2258 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.0900 = 1.63 * 1.00 * 6.1662 + 1.00 * 0.0227                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    132.87  14.79    None  None   None       |
|    all(noH): 2823   0      0.00    132.87  14.79    None  None   None       |
|    Sol.    : 438    0      0.00    132.87  27.77    None  None   None       |
|    Mac.    : 2385   0      0.00    84.05   12.40    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 -  13.287: 1659   |   5:    66.433 -  79.720:   18        |
|      1:    13.287 -  26.573:  718   |   6:    79.720 -  93.006:    9        |
|      2:    26.573 -  39.860:  263   |   7:    93.006 - 106.293:    0        |
|      3:    39.860 -  53.147:  110   |   8:   106.293 - 119.580:    2        |
|      4:    53.147 -  66.433:   42   |   9:   119.580 - 132.866:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3823 r_free = 0.4264             target_work(ml) = 6.152         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3815 r_free = 0.4275             target_work(ml) = 6.152         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3815   r_free= 0.4275   ksol= 0.28   Bsol= 20.00   scale= 1.051   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.86,8.06,8.29,0.00,0.00,0.00); trace/3= 8.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.151726                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3813   r_free= 0.4247   ksol= 0.32   Bsol= 68.93   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.68,5.86,6.06,0.00,0.00,0.00); trace/3= 5.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.153153                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.818319             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.151  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.780774              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.197  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3813      final r-factor (work) = 0.2910          |
| start r-factor (free) = 0.4247      final r-factor (free) = 0.3537          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.7431 = 13.82 * 0.50 * 6.1620 + 1.00 * 0.1687                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.9466 = 13.82 * 0.50 * 6.0547 + 1.00 * 0.1134                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2910      final r-factor (work) = 0.2698          |
| start r-factor (free) = 0.3537      final r-factor (free) = 0.3338          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7523 = 0.78 * 1.00 * 6.0547 + 1.00 * 0.0249                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6713 = 0.78 * 1.00 * 5.9205 + 1.00 * 0.0486                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 6      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    133.45  14.68    None  None   None       |
|    all(noH): 2823   0      0.00    133.45  14.68    None  None   None       |
|    Sol.    : 438    0      0.00    133.45  31.61    None  None   None       |
|    Mac.    : 2385   0      0.00    113.91  11.56    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 -  13.345: 1667   |   5:    66.723 -  80.068:   16        |
|      1:    13.345 -  26.689:  739   |   6:    80.068 -  93.412:    9        |
|      2:    26.689 -  40.034:  243   |   7:    93.412 - 106.757:    0        |
|      3:    40.034 -  53.379:  103   |   8:   106.757 - 120.102:    4        |
|      4:    53.379 -  66.723:   41   |   9:   120.102 - 133.446:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2698 r_free = 0.3338             target_work(ml) = 5.896         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2694 r_free = 0.3333             target_work(ml) = 5.894         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2694   r_free= 0.3333   ksol= 0.32   Bsol= 68.93   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.68,5.86,6.06,0.00,0.00,0.00); trace/3= 5.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.894352                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2678   r_free= 0.3307   ksol= 0.33   Bsol= 68.93   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.55,3.77,4.11,0.00,0.00,0.00); trace/3= 3.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.894307                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.377443              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.620  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.536262              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.461   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2678      final r-factor (work) = 0.2148          |
| start r-factor (free) = 0.3307      final r-factor (free) = 0.2743          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.0227 = 5.38 * 0.50 * 5.9170 + 1.00 * 0.1134                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.7004 = 5.38 * 0.50 * 5.8099 + 1.00 * 0.0792                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2148      final r-factor (work) = 0.1931          |
| start r-factor (free) = 0.2743      final r-factor (free) = 0.2443          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1763 = 0.54 * 1.00 * 5.8099 + 1.00 * 0.0606                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0498 = 0.54 * 1.00 * 5.6614 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    131.08  14.08    None  None   None       |
|    all(noH): 2823   0      0.00    131.08  14.08    None  None   None       |
|    Sol.    : 438    0      0.44    131.08  36.28    None  None   None       |
|    Mac.    : 2385   0      0.00    87.18   10.01    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.108: 1857   |   5:    65.538 -  78.646:   19        |
|      1:    13.108 -  26.215:  502   |   6:    78.646 -  91.753:    7        |
|      2:    26.215 -  39.323:  244   |   7:    91.753 - 104.861:    1        |
|      3:    39.323 -  52.430:  129   |   8:   104.861 - 117.968:    2        |
|      4:    52.430 -  65.538:   61   |   9:   117.968 - 131.076:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1931 r_free = 0.2443             target_work(ml) = 5.610         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1931 r_free = 0.2441             target_work(ml) = 5.609         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1931   r_free= 0.2441   ksol= 0.33   Bsol= 68.93   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.55,3.77,4.11,0.00,0.00,0.00); trace/3= 3.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.609392                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1927   r_free= 0.2436   ksol= 0.33   Bsol= 68.93   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,2.46,3.13,0.00,0.00,0.00); trace/3= 2.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.608414                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.535584              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.752  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.056243              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.194  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1927      final r-factor (work) = 0.1569          |
| start r-factor (free) = 0.2436      final r-factor (free) = 0.2084          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.0916 = 3.54 * 0.50 * 5.6638 + 1.00 * 0.0792                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.8442 = 3.54 * 0.50 * 5.5226 + 1.00 * 0.0814                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1569      final r-factor (work) = 0.1442          |
| start r-factor (free) = 0.2084      final r-factor (free) = 0.2004          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.3694 = 2.06 * 1.00 * 5.5226 + 1.00 * 0.0137                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1271 = 2.06 * 1.00 * 5.3941 + 1.00 * 0.0355                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    117.06  14.96    None  None   None       |
|    all(noH): 2823   0      0.00    117.06  14.96    None  None   None       |
|    Sol.    : 438    0      0.95    117.06  43.57    None  None   None       |
|    Mac.    : 2385   0      0.00    95.48   9.70     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 -  11.706: 1806   |   5:    58.532 -  70.238:   80        |
|      1:    11.706 -  23.413:  507   |   6:    70.238 -  81.945:   37        |
|      2:    23.413 -  35.119:  156   |   7:    81.945 -  93.651:   19        |
|      3:    35.119 -  46.826:  115   |   8:    93.651 - 105.357:    4        |
|      4:    46.826 -  58.532:   97   |   9:   105.357 - 117.064:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1442 r_free = 0.2004             target_work(ml) = 5.373         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1440 r_free = 0.2005             target_work(ml) = 5.373         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1440   r_free= 0.2005   ksol= 0.33   Bsol= 68.93   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,2.46,3.13,0.00,0.00,0.00); trace/3= 2.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.373101                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1444   r_free= 0.2005   ksol= 0.32   Bsol= 68.93   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,2.46,3.13,0.00,0.00,0.00); trace/3= 2.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.373970                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.044381              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.147  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.365835              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.112   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1444      final r-factor (work) = 0.1322          |
| start r-factor (free) = 0.2005      final r-factor (free) = 0.1872          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2928 = 3.04 * 0.50 * 5.3945 + 1.00 * 0.0814                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2073 = 3.04 * 0.50 * 5.3381 + 1.00 * 0.0816                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1322      final r-factor (work) = 0.1308          |
| start r-factor (free) = 0.1872      final r-factor (free) = 0.1824          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9737 = 0.37 * 1.00 * 5.3381 + 1.00 * 0.0208                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9565 = 0.37 * 1.00 * 5.2979 + 1.00 * 0.0184                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.42  13.79    None  None   None       |
|    all(noH): 2823   0      0.00    101.42  13.79    None  None   None       |
|    Sol.    : 438    0      1.64    101.42  39.58    None  None   None       |
|    Mac.    : 2385   0      0.00    92.20   9.06     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.143: 1721   |   5:    50.712 -  60.855:   67        |
|      1:    10.143 -  20.285:  574   |   6:    60.855 -  70.997:   44        |
|      2:    20.285 -  30.427:  154   |   7:    70.997 -  81.140:   16        |
|      3:    30.427 -  40.570:  131   |   8:    81.140 -  91.282:   12        |
|      4:    40.570 -  50.712:   99   |   9:    91.282 - 101.425:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1308 r_free = 0.1824             target_work(ml) = 5.283         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1306 r_free = 0.1822             target_work(ml) = 5.283         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1306   r_free= 0.1822   ksol= 0.32   Bsol= 68.93   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,2.46,3.13,0.00,0.00,0.00); trace/3= 2.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.282629                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3282 -  4.8452 0.99   1372  152 0.1069 0.1452      5.4513      5.6055|
|  2:  4.8452 -  3.8661 0.99   1315  146 0.0892 0.1180      5.4967      5.6938|
|  3:  3.8661 -  3.3834 0.99   1287  144 0.1179 0.1581       5.579      5.9091|
|  4:  3.3834 -  3.0768 0.99   1277  144 0.1395 0.1800      5.5871      5.7715|
|  5:  3.0768 -  2.8578 0.99   1280  141 0.1622 0.2145      5.5158      5.7434|
|  6:  2.8578 -  2.6902 0.99   1269  139 0.1456 0.2264      5.3969      5.6099|
|  7:  2.6902 -  2.5561 0.99   1269  140 0.1514 0.1978      5.3339      5.5382|
|  8:  2.5561 -  2.4453 0.98   1255  143 0.1455 0.1896       5.251      5.4552|
|  9:  2.4453 -  2.3515 0.98   1243  133 0.1402 0.2072      5.1937      5.4261|
| 10:  2.3515 -  2.2707 1.00   1249  145 0.1384 0.2087      5.1328      5.3945|
| 11:  2.2707 -  2.1999 0.97   1261  136 0.1411 0.2022      5.1149      5.3746|
| 12:  2.1999 -  2.1372 0.98   1231  138 0.1321 0.2157      5.0164      5.4009|
| 13:  2.1372 -  2.0810 0.99   1241  142 0.1386 0.1946       4.953      5.1751|
| 14:  2.0810 -  2.0304 0.84   1081  116 0.1311 0.1938      4.8144        5.05|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3282 -  4.8452  1372   152  0.93  10.48   0.96     0.93       8865.78|
|  2:  4.8452 -  3.8661  1315   146  0.95   9.01   1.00     0.98      10529.66|
|  3:  3.8661 -  3.3834  1287   144  0.92  12.72   1.01     1.01      12832.36|
|  4:  3.3834 -  3.0768  1277   144  0.90  15.82   1.00     0.98      13423.69|
|  5:  3.0768 -  2.8578  1280   141  0.86  19.84   0.99     0.97      12395.21|
|  6:  2.8578 -  2.6902  1269   139  0.88  19.04   0.98     0.94      10146.65|
|  7:  2.6902 -  2.5561  1269   140  0.87  19.33   0.99     0.95       8912.58|
|  8:  2.5561 -  2.4453  1255   143  0.88  18.38   0.98     0.95       7366.40|
|  9:  2.4453 -  2.3515  1243   133  0.88  18.50   1.00     0.94       6879.68|
| 10:  2.3515 -  2.2707  1249   145  0.88  17.94   1.00     0.94       5774.39|
| 11:  2.2707 -  2.1999  1261   136  0.87  19.54   0.99     0.93       6010.55|
| 12:  2.1999 -  2.1372  1231   138  0.89  17.75   0.99     0.96       5168.75|
| 13:  2.1372 -  2.0810  1241   142  0.88  18.61   0.98     0.96       4518.51|
| 14:  2.0810 -  2.0304  1081   116  0.89  17.11   0.95     0.92       3245.46|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3245.46 max =        13423.69 mean =      8382.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.97 mean =        16.64|
|phase err.(test): min =        0.00 max =           89.53 mean =        15.97|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1305   r_free= 0.1822   ksol= 0.32   Bsol= 71.44   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.41,-0.28,0.68,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.282388                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.33 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1305   r_free= 0.1822   ksol= 0.32   Bsol= 71.44   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.41,-0.28,0.68,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.282388                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3282 -  4.8452 0.99   1372  152 0.1070 0.1453      5.4517      5.6048|
|  2:  4.8452 -  3.8661 0.99   1315  146 0.0892 0.1177      5.4959      5.6927|
|  3:  3.8661 -  3.3834 0.99   1287  144 0.1178 0.1580      5.5786      5.9084|
|  4:  3.3834 -  3.0768 0.99   1277  144 0.1394 0.1801      5.5869      5.7718|
|  5:  3.0768 -  2.8578 0.99   1280  141 0.1623 0.2148      5.5158      5.7438|
|  6:  2.8578 -  2.6902 0.99   1269  139 0.1456 0.2260      5.3968      5.6085|
|  7:  2.6902 -  2.5561 0.99   1269  140 0.1512 0.1979      5.3332      5.5372|
|  8:  2.5561 -  2.4453 0.98   1255  143 0.1454 0.1900      5.2506      5.4555|
|  9:  2.4453 -  2.3515 0.98   1243  133 0.1402 0.2068      5.1935      5.4243|
| 10:  2.3515 -  2.2707 1.00   1249  145 0.1382 0.2093      5.1326      5.3954|
| 11:  2.2707 -  2.1999 0.97   1261  136 0.1409 0.2025      5.1153       5.376|
| 12:  2.1999 -  2.1372 0.98   1231  138 0.1319 0.2163      5.0164      5.4029|
| 13:  2.1372 -  2.0810 0.99   1241  142 0.1387 0.1947      4.9527      5.1749|
| 14:  2.0810 -  2.0304 0.84   1081  116 0.1310 0.1929      4.8135      5.0475|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3282 -  4.8452  1372   152  0.93  10.47   0.96     0.93       8850.92|
|  2:  4.8452 -  3.8661  1315   146  0.95   9.00   1.00     0.97      10507.05|
|  3:  3.8661 -  3.3834  1287   144  0.92  12.70   1.01     1.00      12812.67|
|  4:  3.3834 -  3.0768  1277   144  0.90  15.82   1.00     0.97      13421.72|
|  5:  3.0768 -  2.8578  1280   141  0.87  19.83   0.99     0.97      12379.05|
|  6:  2.8578 -  2.6902  1269   139  0.88  19.03   0.97     0.94      10146.20|
|  7:  2.6902 -  2.5561  1269   140  0.87  19.32   0.98     0.95       8899.83|
|  8:  2.5561 -  2.4453  1255   143  0.88  18.36   0.98     0.94       7358.86|
|  9:  2.4453 -  2.3515  1243   133  0.88  18.49   0.99     0.93       6869.15|
| 10:  2.3515 -  2.2707  1249   145  0.88  17.95   0.99     0.94       5777.68|
| 11:  2.2707 -  2.1999  1261   136  0.87  19.58   0.98     0.93       6028.39|
| 12:  2.1999 -  2.1372  1231   138  0.89  17.76   0.98     0.96       5172.03|
| 13:  2.1372 -  2.0810  1241   142  0.88  18.59   0.97     0.96       4512.71|
| 14:  2.0810 -  2.0304  1081   116  0.89  17.08   0.94     0.91       3234.35|
|alpha:            min =        0.91 max =            1.00 mean =         0.95|
|beta:             min =     3234.35 max =        13421.72 mean =      8375.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.96 mean =        16.64|
|phase err.(test): min =        0.00 max =           89.47 mean =        15.96|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.544)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.51    103.93  16.30    None  None   None       |
|    all(noH): 2823   0      2.51    103.93  16.30    None  None   None       |
|    Sol.    : 438    0      4.15    103.93  42.09    None  None   None       |
|    Mac.    : 2385   0      2.51    94.70   11.56    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     2.508 -  12.651: 1721   |   5:    53.221 -  63.363:   67        |
|      1:    12.651 -  22.793:  574   |   6:    63.363 -  73.506:   44        |
|      2:    22.793 -  32.936:  154   |   7:    73.506 -  83.648:   16        |
|      3:    32.936 -  43.078:  131   |   8:    83.648 -  93.790:   12        |
|      4:    43.078 -  53.221:   99   |   9:    93.790 - 103.933:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 330         
Filter by distance & map next to the model:
   mapped sites are within: 0.368 - 5.631
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 324 from: 330
   mapped sites are within: 0.707 - 5.631

peak=    9.079 closest distance to " CG2 VAL A 230 " =    1.448
peak=    6.757 closest distance to " CG2 VAL A 296 " =    1.156
peak=    6.607 closest distance to " CG  ARG A 138 " =    1.301
peak=    5.780 closest distance to " O   HOH Z 210 " =    1.423
peak=    5.699 closest distance to " O   HOH Z  32 " =    1.084
peak=    5.416 closest distance to " NH1 ARG A 138 " =    1.078
peak=    5.322 closest distance to " O  BHOH Z 338 " =    1.218
peak=    5.311 closest distance to " CG  LEU A   5 " =    1.280
peak=    5.210 closest distance to " O   HOH Z 425 " =    1.815
peak=    5.146 closest distance to " CB  SER A  63 " =    1.395
peak=    4.993 closest distance to " O   HOH Z 102 " =    1.596
peak=    4.976 closest distance to " CB  GLN A 223 " =    1.481
peak=    4.951 closest distance to " CG  PRO A  54 " =    1.392
peak=    4.917 closest distance to " CD1AILE A 234 " =    1.145
peak=    4.781 closest distance to " CZ  PHE A 218 " =    1.129
peak=    4.773 closest distance to " O   HOH Z 111 " =    1.947
peak=    4.762 closest distance to " CA  VAL A 230 " =    1.192
peak=    4.725 closest distance to " CB  ASP A 124 " =    0.782
peak=    4.705 closest distance to " NH1 ARG A  56 " =    1.192
peak=    4.701 closest distance to " CG  LEU A 228 " =    1.319
peak=    4.643 closest distance to " CG  PRO A 280 " =    0.945
peak=    4.617 closest distance to " O   PRO A 198 " =    1.560
peak=    4.595 closest distance to " CG  PRO A 198 " =    1.365
peak=    4.520 closest distance to " CD  ARG A 138 " =    1.222
peak=    4.491 closest distance to " NH1AARG A 145 " =    1.207
peak=    4.469 closest distance to " CD2 LEU A 228 " =    1.320
peak=    4.438 closest distance to " CB  TRP A 266 " =    0.988
peak=    4.429 closest distance to " O   HOH Z 411 " =    3.474
peak=    4.391 closest distance to " O   HOH Z 369 " =    1.969
peak=    4.379 closest distance to " O   HOH Z  49 " =    1.434
peak=    4.346 closest distance to " O   HOH Z 184 " =    1.865
peak=    4.344 closest distance to " O   HOH Z 433 " =    1.859
peak=    4.312 closest distance to " CB  PRO A  54 " =    0.921
peak=    4.300 closest distance to " O   HOH Z 232 " =    2.048
peak=    4.271 closest distance to " O   HOH Z 120 " =    1.147
peak=    4.264 closest distance to " OD1 ASN A 217 " =    1.608
peak=    4.222 closest distance to " CG AARG A 275 " =    1.287
peak=    4.192 closest distance to " CG2 THR A 221 " =    1.039
peak=    4.178 closest distance to " O   HOH Z  56 " =    1.857
peak=    4.156 closest distance to " NE2 GLN A  11 " =    1.148
peak=    4.154 closest distance to " CD2 LEU A   5 " =    1.086
peak=    4.153 closest distance to " CB  GLN A 183 " =    1.222
peak=    4.139 closest distance to " O   HOH Z   4 " =    1.760
peak=    4.125 closest distance to " O   HOH Z  68 " =    1.835
peak=    4.093 closest distance to " CE3 TRP A  85 " =    1.087
peak=    4.063 closest distance to " CG  PRO A 243 " =    1.138
peak=    4.030 closest distance to " CD  GLN A  88 " =    0.745
peak=    4.008 closest distance to " CB  GLN A  89 " =    1.138
peak=    3.993 closest distance to " CB  TYR A 169 " =    0.784
peak=    3.988 closest distance to " O   HOH Z 368 " =    2.255
peak=    3.968 closest distance to " CA  ARG A 195 " =    1.327
peak=    3.958 closest distance to " O   HOH Z 124 " =    2.454
peak=    3.938 closest distance to " N   SER A 164 " =    0.928
peak=    3.931 closest distance to " O   HOH Z 214 " =    1.504
peak=    3.927 closest distance to " C   ASN A 209 " =    1.404
peak=    3.926 closest distance to " O   HOH Z 261 " =    1.667
peak=    3.918 closest distance to " CG2 ILE A 234 " =    1.090
peak=    3.914 closest distance to " O   HOH Z 154 " =    1.617
peak=    3.912 closest distance to " CD ALYS A 290 " =    1.106
peak=    3.912 closest distance to " CA  ALA A 295 " =    1.148
peak=    3.890 closest distance to " O   HOH Z 234 " =    3.825
peak=    3.884 closest distance to " CB  ASN A 148 " =    1.330
peak=    3.882 closest distance to " O   HOH Z 146 " =    1.670
peak=    3.875 closest distance to " ND2 ASN A 249 " =    2.054
peak=    3.869 closest distance to " CB  LEU A 143 " =    1.278
peak=    3.868 closest distance to " O   HOH Z 393 " =    3.669
peak=    3.850 closest distance to " CB  SER A   3 " =    1.724
peak=    3.842 closest distance to " CD  LYS A 166 " =    1.445
peak=    3.838 closest distance to " O   HOH Z 394 " =    1.534
peak=    3.832 closest distance to " O   HOH Z 316 " =    3.176
peak=    3.832 closest distance to " CB  ASN A  39 " =    0.811
peak=    3.829 closest distance to " CG  PRO A 213 " =    1.319
peak=    3.825 closest distance to " O   HOH Z  48 " =    1.905
peak=    3.821 closest distance to " CB  ARG A 275 " =    0.833
peak=    3.813 closest distance to " O   HOH Z  63 " =    2.110
peak=    3.811 closest distance to " O   HOH Z 410 " =    1.236
peak=    3.803 closest distance to " CA  ALA A 160 " =    1.066
peak=    3.801 closest distance to " CG1 VAL A 153 " =    1.114
peak=    3.799 closest distance to " CA  ILE A 106 " =    0.813
peak=    3.794 closest distance to " O   HOH Z 303 " =    2.481
peak=    3.789 closest distance to " O   ASP A 124 " =    1.135
peak=    3.789 closest distance to " O   HOH Z 126 " =    1.711
peak=    3.787 closest distance to " CA  TYR A  30 " =    0.969
peak=    3.786 closest distance to " O   HOH Z  80 " =    2.316
peak=    3.786 closest distance to " O   HOH Z 437 " =    1.958
peak=    3.761 closest distance to " CD  ARG A  66 " =    2.408
peak=    3.751 closest distance to " CB  PRO A  54 " =    1.411
peak=    3.737 closest distance to " CG1 ILE A  33 " =    1.270
peak=    3.735 closest distance to " O   HOH Z 247 " =    1.590
peak=    3.729 closest distance to " CB  GLU A 128 " =    1.103
peak=    3.728 closest distance to " O   HOH Z 298 " =    2.279
peak=    3.726 closest distance to " CB  VAL A 296 " =    1.059
peak=    3.719 closest distance to " CD1 LEU A 300 " =    1.203
peak=    3.718 closest distance to " CB  ASN A 142 " =    1.019
peak=    3.713 closest distance to " CA  ALA A  21 " =    1.316
peak=    3.707 closest distance to " CA  SER A  87 " =    0.890
peak=    3.699 closest distance to " CZ3 TRP A 266 " =    1.131
peak=    3.693 closest distance to " O   HOH Z   9 " =    2.052
peak=    3.692 closest distance to " O   ASP A 200 " =    1.554
peak=    3.691 closest distance to " O   HOH Z 183 " =    1.406
peak=    3.691 closest distance to " CB  GLU A  46 " =    0.902
peak=    3.685 closest distance to " O   HOH Z 285 " =    2.672
peak=    3.683 closest distance to " CD  ARG A 159 " =    0.760
peak=    3.679 closest distance to " CB  MET A  40 " =    0.800
peak=    3.676 closest distance to " CA  ALA A  51 " =    0.981
peak=    3.674 closest distance to " O   HOH Z 265 " =    2.036
peak=    3.674 closest distance to " CB  ARG A 190 " =    1.738
peak=    3.673 closest distance to " CZ3 TRP A  85 " =    0.894
peak=    3.659 closest distance to " CA  MET A  40 " =    1.188
peak=    3.648 closest distance to " OG  SER A  28 " =    1.463
peak=    3.644 closest distance to " CB  ASP A 140 " =    0.773
peak=    3.643 closest distance to " CB  ALA A 248 " =    1.159
peak=    3.637 closest distance to " O   HOH Z 404 " =    1.571
peak=    3.630 closest distance to " CA  ASP A 162 " =    0.935
peak=    3.630 closest distance to " CA  ILE A  33 " =    1.715
peak=    3.627 closest distance to " CG2BVAL A  41 " =    1.135
peak=    3.616 closest distance to " O   ALA A 165 " =    1.388
peak=    3.614 closest distance to " CD  ARG A 269 " =    0.963
peak=    3.610 closest distance to " O   HOH Z 117 " =    1.267
peak=    3.601 closest distance to " O   HOH Z 395 " =    1.431
peak=    3.600 closest distance to " CE1 TYR A 186 " =    1.282
peak=    3.600 closest distance to " CB  GLU A 277 " =    3.814
peak=    3.593 closest distance to " CA  ARG A 139 " =    1.458
peak=    3.590 closest distance to " CD1 LEU A   5 " =    1.370
peak=    3.588 closest distance to " CB  TRP A 179 " =    1.335
peak=    3.584 closest distance to " CZ  PHE A 192 " =    1.019
peak=    3.584 closest distance to " CA  ASP A 124 " =    0.793
peak=    3.578 closest distance to " CG  LEU A 167 " =    1.133
peak=    3.576 closest distance to " O   HOH Z 193 " =    2.329
peak=    3.575 closest distance to " O   HOH Z 287 " =    2.070
peak=    3.571 closest distance to " CB  VAL A 202 " =    1.546
peak=    3.567 closest distance to " O   HOH Z 290 " =    1.547
peak=    3.566 closest distance to " CB  ASN A 187 " =    1.100
peak=    3.565 closest distance to " O   HOH Z 346 " =    1.612
peak=    3.564 closest distance to " O   HOH Z 221 " =    1.418
peak=    3.562 closest distance to " O   HOH Z 250 " =    1.360
peak=    3.561 closest distance to " CB  LEU A 228 " =    1.234
peak=    3.560 closest distance to " CB  ALA A   9 " =    1.690
peak=    3.555 closest distance to " CB  ARG A  79 " =    1.496
peak=    3.554 closest distance to " O   HOH Z 131 " =    2.267
peak=    3.550 closest distance to " O   HOH Z 272 " =    2.085
peak=    3.545 closest distance to " CA  MET A 105 " =    0.961
peak=    3.535 closest distance to " O   HOH Z  59 " =    2.147
peak=    3.530 closest distance to " O   HOH Z 427 " =    3.204
peak=    3.528 closest distance to " N   PHE A 130 " =    1.183
peak=    3.515 closest distance to " CB  GLN A  88 " =    1.218
peak=    3.513 closest distance to " O   HOH Z 158 " =    3.085
peak=    3.508 closest distance to " N   TYR A  15 " =    0.815
peak=    3.505 closest distance to " ND2 ASN A 187 " =    1.453
peak=    3.504 closest distance to " CB  VAL A 265 " =    1.333
peak=    3.502 closest distance to " CB  GLU A 152 " =    1.220
peak=    3.501 closest distance to " O   HOH Z  47 " =    1.556
peak=    3.497 closest distance to " CG  GLU A  37 " =    0.931
peak=    3.496 closest distance to " CG  MET A 185 " =    1.407
peak=    3.494 closest distance to " O   SER A  87 " =    2.429
peak=    3.489 closest distance to " NH1BARG A 275 " =    1.525
peak=    3.487 closest distance to " O   HOH Z  99 " =    2.502
peak=    3.485 closest distance to " CD2 TRP A 179 " =    1.351
peak=    3.479 closest distance to " CZ3 TRP A 274 " =    4.761
peak=    3.475 closest distance to " O   HOH Z 188 " =    3.094
peak=    3.475 closest distance to " CA  GLN A  88 " =    1.262
peak=    3.474 closest distance to " CZ  PHE A  38 " =    1.241
peak=    3.472 closest distance to " O   HOH Z 359 " =    1.600
peak=    3.466 closest distance to " O   HOH Z 258 " =    2.225
peak=    3.466 closest distance to " CA  ARG A 102 " =    1.227
peak=    3.464 closest distance to " N   ASN A  39 " =    1.224
peak=    3.455 closest distance to " O   HOH Z 281 " =    4.479
peak=    3.452 closest distance to " O   MET A 105 " =    1.646
peak=    3.451 closest distance to " O   HOH Z 301 " =    1.850
peak=    3.445 closest distance to " O   HOH Z 406 " =    1.481
peak=    3.443 closest distance to " O   THR A 251 " =    1.208
peak=    3.441 closest distance to " O   ALA A 158 " =    1.338
peak=    3.438 closest distance to " CB  ALA A 100 " =    1.575
peak=    3.435 closest distance to " CD  PRO A  54 " =    0.968
peak=    3.426 closest distance to " O   HOH Z 313 " =    1.824
peak=    3.426 closest distance to " O   HOH Z 134 " =    2.365
peak=    3.426 closest distance to " N   ASN A 127 " =    1.236
peak=    3.425 closest distance to " CB  ALA A 242 " =    0.763
peak=    3.420 closest distance to " O   HOH Z 213 " =    1.919
peak=    3.416 closest distance to " O   HOH Z  57 " =    1.717
peak=    3.408 closest distance to " CB  LEU A  83 " =    0.717
peak=    3.401 closest distance to " NH2AARG A 145 " =    0.892
peak=    3.400 closest distance to " CE  LYS A  76 " =    0.892
peak=    3.400 closest distance to " O   HOH Z  76 " =    1.387
peak=    3.398 closest distance to " CG2 ILE A 120 " =    0.934
peak=    3.395 closest distance to " OG  SER A  22 " =    2.932
peak=    3.394 closest distance to " CE2 PHE A 204 " =    0.883
peak=    3.390 closest distance to " N   GLN A  55 " =    0.914
peak=    3.388 closest distance to " O   HOH Z  38 " =    2.630
peak=    3.384 closest distance to " O   HOH Z 201 " =    2.688
peak=    3.380 closest distance to " O   HOH Z 128 " =    2.394
peak=    3.377 closest distance to " CB  ALA A  10 " =    1.343
peak=    3.375 closest distance to " CB  PRO A 198 " =    1.001
peak=    3.370 closest distance to " CB  ALA A 104 " =    0.881
peak=    3.368 closest distance to " O   HOH Z 133 " =    2.329
peak=    3.366 closest distance to " CE2 TYR A 186 " =    0.940
peak=    3.362 closest distance to " O   HOH Z 422 " =    2.723
peak=    3.361 closest distance to " O   HOH Z 112 " =    1.497
peak=    3.360 closest distance to " CA  ASN A 127 " =    1.125
peak=    3.358 closest distance to " O   HOH Z 176 " =    1.838
peak=    3.357 closest distance to " O   THR A 182 " =    1.441
peak=    3.355 closest distance to " OH  TYR A 247 " =    1.108
peak=    3.354 closest distance to " O   HOH Z  43 " =    1.962
peak=    3.354 closest distance to " O   PRO A 213 " =    1.380
peak=    3.353 closest distance to " CA  TYR A 116 " =    1.497
peak=    3.351 closest distance to " CB  ALA A 248 " =    1.378
peak=    3.346 closest distance to " O   HOH Z 153 " =    2.438
peak=    3.346 closest distance to " CB  ALA A 291 " =    1.321
peak=    3.344 closest distance to " O   HOH Z 109 " =    2.630
peak=    3.341 closest distance to " OE1 GLN A  55 " =    1.363
peak=    3.340 closest distance to " CB  SER A 141 " =    1.064
peak=    3.334 closest distance to " CB  ALA A 256 " =    1.639
peak=    3.329 closest distance to " CD2 LEU A 297 " =    0.933
peak=    3.323 closest distance to " CD1 LEU A  96 " =    0.731
peak=    3.318 closest distance to " O   HOH Z 368 " =    4.199
peak=    3.318 closest distance to " N   ALA A 256 " =    1.171
peak=    3.314 closest distance to " NZ  LYS A  48 " =    1.446
peak=    3.314 closest distance to " CB  THR A  31 " =    1.403
peak=    3.313 closest distance to " O   HOH Z 402 " =    1.473
peak=    3.307 closest distance to " OD1 ASN A  69 " =    2.406
peak=    3.303 closest distance to " O   PRO A  90 " =    1.467
peak=    3.302 closest distance to " CB  THR A  82 " =    1.337
peak=    3.301 closest distance to " O   HOH Z  88 " =    3.253
peak=    3.293 closest distance to " CB  GLN A 103 " =    0.905
peak=    3.291 closest distance to " CB  ILE A 199 " =    0.863
peak=    3.290 closest distance to " NH2 ARG A  79 " =    1.549
peak=    3.290 closest distance to " CE1 HIS A  86 " =    2.223
peak=    3.287 closest distance to " CA  GLY A 267 " =    0.774
peak=    3.286 closest distance to " OH  TYR A 186 " =    1.056
peak=    3.285 closest distance to " O   HOH Z 298 " =    2.203
peak=    3.284 closest distance to " O   HOH Z 125 " =    3.842
peak=    3.280 closest distance to " O   ASN A  74 " =    1.587
peak=    3.280 closest distance to " CB  THR A 235 " =    1.069
peak=    3.277 closest distance to " CB  PRO A 243 " =    1.238
peak=    3.277 closest distance to " O   HOH Z 256 " =    2.027
peak=    3.275 closest distance to " O   HOH Z 433 " =    2.068
peak=    3.274 closest distance to " CA  LEU A 101 " =    1.297
peak=    3.272 closest distance to " NE2 HIS A 115 " =    1.056
peak=    3.271 closest distance to " O   HOH Z 193 " =    1.739
peak=    3.269 closest distance to " CB  SER A 210 " =    0.995
peak=    3.264 closest distance to " CA  GLU A 152 " =    0.925
peak=    3.261 closest distance to " CB  TYR A  30 " =    0.989
peak=    3.261 closest distance to " CG1 VAL A 174 " =    1.158
peak=    3.260 closest distance to " OE1 GLN A  11 " =    1.987
peak=    3.259 closest distance to " CD1 LEU A 101 " =    1.052
peak=    3.256 closest distance to " CB  ALA A 137 " =    1.060
peak=    3.255 closest distance to " O   THR A 294 " =    1.513
peak=    3.254 closest distance to " CA  TYR A 186 " =    1.447
peak=    3.251 closest distance to " O   HOH Z  50 " =    2.019
peak=    3.246 closest distance to " O   HOH Z 332 " =    1.609
peak=    3.244 closest distance to " CB  ARG A 259 " =    1.872
peak=    3.242 closest distance to " CG2AVAL A 121 " =    2.077
peak=    3.240 closest distance to " CG1 ILE A 120 " =    1.109
peak=    3.239 closest distance to " CD2 LEU A 255 " =    1.684
peak=    3.238 closest distance to " CB  TRP A 150 " =    1.361
peak=    3.237 closest distance to " O   HOH Z 167 " =    1.504
peak=    3.232 closest distance to " N   GLU A 152 " =    1.540
peak=    3.230 closest distance to " CA  GLY A 241 " =    0.837
peak=    3.229 closest distance to " CA  LEU A 282 " =    1.115
peak=    3.229 closest distance to " O   HOH Z  78 " =    1.197
peak=    3.220 closest distance to " O   HOH Z 352 " =    1.925
peak=    3.220 closest distance to " O   HOH Z 148 " =    2.076
peak=    3.218 closest distance to " O   HOH Z 421 " =    3.064
peak=    3.215 closest distance to " CA  VAL A 112 " =    1.114
peak=    3.215 closest distance to " OD2 ASP A 200 " =    1.310
peak=    3.211 closest distance to " O   HOH Z 215 " =    1.440
peak=    3.211 closest distance to " CB  VAL A 257 " =    0.821
peak=    3.209 closest distance to " CG2 VAL A 296 " =    1.512
peak=    3.207 closest distance to " CA  GLU A  46 " =    0.808
peak=    3.205 closest distance to " OE1 GLU A   2 " =    1.729
peak=    3.204 closest distance to " ND1 HIS A  81 " =    1.787
peak=    3.199 closest distance to " OD2 ASP A 298 " =    3.996
peak=    3.193 closest distance to " NH1 ARG A  14 " =    1.055
peak=    3.192 closest distance to " CB  ASN A 285 " =    0.808
peak=    3.192 closest distance to " O   HOH Z 175 " =    3.753
peak=    3.192 closest distance to " CB  PHE A  16 " =    1.107
peak=    3.190 closest distance to " O   HOH Z 344 " =    2.893
peak=    3.190 closest distance to " O   HOH Z 214 " =    2.726
peak=    3.186 closest distance to " O   HOH Z 185 " =    2.031
peak=    3.185 closest distance to " O   HOH Z 134 " =    1.424
peak=    3.177 closest distance to " CG1 ILE A  49 " =    1.750
peak=    3.173 closest distance to " O   HOH Z 172 " =    2.702
peak=    3.168 closest distance to " O   HOH Z 188 " =    1.978
peak=    3.167 closest distance to " O   HOH Z  37 " =    1.032
peak=    3.166 closest distance to " O   HOH Z 106 " =    3.745
peak=    3.166 closest distance to " O   HOH Z  78 " =    2.175
peak=    3.165 closest distance to " CB  ALA A  34 " =    0.707
peak=    3.160 closest distance to " CB  MET A 105 " =    1.003
peak=    3.160 closest distance to " CA  GLN A 223 " =    0.844
peak=    3.158 closest distance to " CE1 PHE A 208 " =    1.035
peak=    3.157 closest distance to " O   HOH Z 403 " =    1.707
peak=    3.148 closest distance to " CA  ASN A  74 " =    1.359
peak=    3.147 closest distance to " NZ  LYS A 181 " =    0.865
peak=    3.146 closest distance to " CG  ARG A 269 " =    1.782
peak=    3.145 closest distance to " CA  ARG A 156 " =    1.144
peak=    3.143 closest distance to " CB  ASN A 215 " =    1.305
peak=    3.135 closest distance to " CA  ASP A 191 " =    0.776
peak=    3.132 closest distance to " O   HOH Z 130 " =    1.097
peak=    3.127 closest distance to " CZ3 TRP A  92 " =    1.421
peak=    3.122 closest distance to " CA  ALA A 100 " =    1.153
peak=    3.122 closest distance to " CB  SER A 216 " =    0.852
peak=    3.121 closest distance to " O   HOH Z 146 " =    2.007
peak=    3.121 closest distance to " OG1 THR A 279 " =    1.492
peak=    3.117 closest distance to " O   HOH Z  58 " =    1.598
peak=    3.117 closest distance to " O   HOH Z 419 " =    2.914
peak=    3.117 closest distance to " N   VAL A 265 " =    0.949
peak=    3.114 closest distance to " N   LYS A 166 " =    0.857
peak=    3.110 closest distance to " OG BSER A 134 " =    2.811
peak=    3.109 closest distance to " CG  GLN A  89 " =    1.466
peak=    3.106 closest distance to " CB  SER A 212 " =    1.255
peak=    3.101 closest distance to " CA  GLN A  88 " =    0.865
peak=    3.097 closest distance to " O   GLY A  91 " =    1.154
peak=    3.092 closest distance to " O   ASN A  74 " =    1.791
peak=    3.090 closest distance to " CA  ALA A 154 " =    0.984
peak=    3.089 closest distance to " CB  SER A  62 " =    0.865
peak=    3.067 closest distance to " OD1 ASN A 301 " =    1.571
peak=    3.054 closest distance to " O   HOH Z 139 " =    4.973
peak=    3.053 closest distance to " O   HOH Z 172 " =    5.631
peak=    3.052 closest distance to " CA  ALA A 233 " =    1.833
peak=    3.046 closest distance to " CB  ARG A 156 " =    1.051
peak=    3.043 closest distance to " CZ  PHE A 192 " =    0.797
peak=    3.041 closest distance to " O   HOH Z 128 " =    2.297
peak=    3.040 closest distance to " O   HOH Z 183 " =    1.527
peak=    3.039 closest distance to " CE1 HIS A 108 " =    1.089

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 235         
Filter by distance & map next to the model:
   mapped sites are within: 0.637 - 5.339
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 233 from: 235
   mapped sites are within: 0.776 - 5.339

peak=   -5.206 closest distance to " CG2 VAL A 230 " =    0.805
peak=   -4.796 closest distance to " O   HOH Z 166 " =    1.392
peak=   -4.648 closest distance to " O   HOH Z   5 " =    1.523
peak=   -4.535 closest distance to " CD  ARG A 138 " =    1.197
peak=   -4.519 closest distance to " O   HOH Z 102 " =    1.115
peak=   -4.408 closest distance to " CG1 VAL A 250 " =    2.654
peak=   -4.401 closest distance to " OG  SER A  63 " =    0.817
peak=   -4.197 closest distance to " CD1 PHE A  59 " =    2.024
peak=   -4.170 closest distance to " NE2 GLN A  55 " =    2.435
peak=   -4.169 closest distance to " O   HOH Z 231 " =    1.878
peak=   -4.155 closest distance to " O   HOH Z 103 " =    1.878
peak=   -4.112 closest distance to " CD  GLN A  58 " =    0.929
peak=   -4.084 closest distance to " O   HOH Z 179 " =    2.247
peak=   -4.036 closest distance to " CB  ALA A 161 " =    2.700
peak=   -4.035 closest distance to " CG1 VAL A 296 " =    1.347
peak=   -4.034 closest distance to " O   PRO A 198 " =    1.300
peak=   -4.002 closest distance to " CG  MET A 105 " =    0.953
peak=   -3.917 closest distance to " NH2 ARG A  66 " =    1.820
peak=   -3.914 closest distance to " CE3 TRP A  70 " =    1.865
peak=   -3.906 closest distance to " O   HOH Z  13 " =    1.716
peak=   -3.902 closest distance to " O   HOH Z 210 " =    1.091
peak=   -3.898 closest distance to " CG  ARG A 269 " =    2.397
peak=   -3.897 closest distance to " CZ2 TRP A  92 " =    2.915
peak=   -3.890 closest distance to " O   HOH Z 183 " =    1.199
peak=   -3.869 closest distance to " O   HOH Z 216 " =    1.245
peak=   -3.867 closest distance to " CG1 VAL A 232 " =    2.327
peak=   -3.849 closest distance to " CD1 LEU A   5 " =    2.574
peak=   -3.841 closest distance to " O   HOH Z 211 " =    0.843
peak=   -3.816 closest distance to " CA  ALA A 158 " =    1.275
peak=   -3.811 closest distance to " CD  GLN A  88 " =    1.018
peak=   -3.783 closest distance to " O   HOH Z  52 " =    2.095
peak=   -3.760 closest distance to " CG  ARG A 138 " =    0.884
peak=   -3.749 closest distance to " CB  GLU A 277 " =    1.331
peak=   -3.741 closest distance to " CD  GLN A  55 " =    0.900
peak=   -3.733 closest distance to " CD2 LEU A 167 " =    1.837
peak=   -3.729 closest distance to " O   HOH Z  19 " =    2.189
peak=   -3.716 closest distance to " O   HOH Z 394 " =    1.524
peak=   -3.714 closest distance to " O   HOH Z 113 " =    2.036
peak=   -3.693 closest distance to " CB  PRO A 243 " =    2.820
peak=   -3.685 closest distance to " OD1 ASN A 173 " =    1.350
peak=   -3.680 closest distance to " CD2 PHE A  61 " =    2.070
peak=   -3.661 closest distance to " CD2 TYR A 293 " =    1.884
peak=   -3.654 closest distance to " CA  ASP A 298 " =    1.077
peak=   -3.642 closest distance to " OG  SER A  97 " =    2.241
peak=   -3.638 closest distance to " O   HOH Z 231 " =    1.142
peak=   -3.621 closest distance to " O   HOH Z 111 " =    2.185
peak=   -3.619 closest distance to " CD1 LEU A   5 " =    1.739
peak=   -3.617 closest distance to " O   SER A 276 " =    1.669
peak=   -3.612 closest distance to " O   HOH Z  92 " =    1.114
peak=   -3.610 closest distance to " CD1 LEU A  25 " =    2.523
peak=   -3.608 closest distance to " CB  ALA A 291 " =    2.562
peak=   -3.606 closest distance to " N   ARG A 275 " =    1.252
peak=   -3.589 closest distance to " CG  TRP A 266 " =    1.812
peak=   -3.586 closest distance to " NH2 ARG A  79 " =    1.694
peak=   -3.585 closest distance to " O   HOH Z 407 " =    3.601
peak=   -3.583 closest distance to " OE1 GLN A 223 " =    2.229
peak=   -3.583 closest distance to " CH2 TRP A 179 " =    1.122
peak=   -3.579 closest distance to " O   HOH Z  94 " =    1.666
peak=   -3.574 closest distance to " O   HOH Z 438 " =    2.898
peak=   -3.571 closest distance to " O   VAL A  67 " =    2.825
peak=   -3.565 closest distance to " ND2 ASN A 285 " =    2.334
peak=   -3.556 closest distance to " CD  GLN A 223 " =    1.283
peak=   -3.551 closest distance to " OE1 GLN A  88 " =    0.938
peak=   -3.548 closest distance to " CG  ASP A 231 " =    0.776
peak=   -3.530 closest distance to " O   HOH Z 368 " =    1.816
peak=   -3.528 closest distance to " O   HOH Z  73 " =    2.364
peak=   -3.522 closest distance to " O   HOH Z  37 " =    1.468
peak=   -3.522 closest distance to " O   GLY A 203 " =    2.547
peak=   -3.519 closest distance to " OG  SER A  26 " =    1.335
peak=   -3.504 closest distance to " CA  GLY A 241 " =    3.034
peak=   -3.503 closest distance to " CD  ARG A 156 " =    2.183
peak=   -3.501 closest distance to " OG1 THR A  82 " =    1.404
peak=   -3.486 closest distance to " CD1 LEU A 101 " =    2.701
peak=   -3.485 closest distance to " O   HOH Z 177 " =    1.278
peak=   -3.480 closest distance to " O   HOH Z 261 " =    1.098
peak=   -3.479 closest distance to " O   HOH Z 410 " =    1.361
peak=   -3.479 closest distance to " CE2 TYR A  30 " =    2.818
peak=   -3.478 closest distance to " CA  GLY A 203 " =    2.406
peak=   -3.476 closest distance to " O   HOH Z 184 " =    1.263
peak=   -3.474 closest distance to " O   HOH Z  70 " =    2.063
peak=   -3.474 closest distance to " OG  SER A  87 " =    1.688
peak=   -3.472 closest distance to " OD2 ASP A  50 " =    2.326
peak=   -3.471 closest distance to " CB  ALA A 256 " =    2.893
peak=   -3.470 closest distance to " OD2 ASP A 171 " =    1.934
peak=   -3.463 closest distance to " O   HOH Z 118 " =    1.311
peak=   -3.462 closest distance to " O   HOH Z 411 " =    5.122
peak=   -3.460 closest distance to " CD2 PHE A  59 " =    2.576
peak=   -3.443 closest distance to " CA  VAL A 296 " =    1.022
peak=   -3.435 closest distance to " NE2 GLN A 103 " =    1.849
peak=   -3.432 closest distance to " CG1 VAL A 112 " =    2.648
peak=   -3.427 closest distance to " OG1 THR A  82 " =    1.657
peak=   -3.426 closest distance to " O   HOH Z 114 " =    1.427
peak=   -3.424 closest distance to " O   HOH Z 105 " =    2.133
peak=   -3.415 closest distance to " SG ACYS A 201 " =    1.088
peak=   -3.413 closest distance to " CD  LYS A 289 " =    2.350
peak=   -3.400 closest distance to " CA  ALA A   8 " =    1.544
peak=   -3.396 closest distance to " O   HOH Z 275 " =    1.673
peak=   -3.391 closest distance to " CG2 VAL A 202 " =    2.784
peak=   -3.389 closest distance to " O   HOH Z 377 " =    1.638
peak=   -3.386 closest distance to " C   ALA A 165 " =    2.026
peak=   -3.384 closest distance to " CG  LEU A 101 " =    2.616
peak=   -3.374 closest distance to " N   SER A 271 " =    1.289
peak=   -3.373 closest distance to " O   HOH Z  43 " =    1.545
peak=   -3.373 closest distance to " ND2 ASN A  45 " =    2.437
peak=   -3.373 closest distance to " O   HOH Z 200 " =    1.583
peak=   -3.370 closest distance to " O   PRO A 163 " =    2.200
peak=   -3.367 closest distance to " O   HOH Z 136 " =    2.791
peak=   -3.365 closest distance to " CG1BVAL A  72 " =    2.548
peak=   -3.363 closest distance to " O   HOH Z 150 " =    1.628
peak=   -3.362 closest distance to " O   HOH Z 340 " =    1.264
peak=   -3.361 closest distance to " O   HOH Z 185 " =    2.451
peak=   -3.360 closest distance to " CD  ARG A  14 " =    3.239
peak=   -3.353 closest distance to " O   HOH Z  19 " =    1.744
peak=   -3.352 closest distance to " NH1AARG A 102 " =    1.325
peak=   -3.352 closest distance to " CB  ALA A  10 " =    2.162
peak=   -3.350 closest distance to " O   HOH Z  60 " =    2.181
peak=   -3.348 closest distance to " CG1 VAL A 112 " =    2.593
peak=   -3.347 closest distance to " CB  SER A 146 " =    2.283
peak=   -3.345 closest distance to " NH1 ARG A 195 " =    0.920
peak=   -3.345 closest distance to " O   SER A 135 " =    2.011
peak=   -3.339 closest distance to " OD1 ASN A 148 " =    1.513
peak=   -3.338 closest distance to " O   HOH Z 259 " =    4.283
peak=   -3.336 closest distance to " O   HOH Z 351 " =    1.674
peak=   -3.329 closest distance to " CG  LYS A 166 " =    2.099
peak=   -3.326 closest distance to " NE2 HIS A  86 " =    0.934
peak=   -3.321 closest distance to " CG  GLU A  53 " =    1.388
peak=   -3.319 closest distance to " O   HOH Z  38 " =    0.865
peak=   -3.319 closest distance to " O   HOH Z 241 " =    1.304
peak=   -3.319 closest distance to " CG  LEU A   5 " =    0.911
peak=   -3.315 closest distance to " CG1 VAL A  78 " =    2.709
peak=   -3.312 closest distance to " O   HOH Z 234 " =    4.626
peak=   -3.309 closest distance to " O   HOH Z 174 " =    2.448
peak=   -3.309 closest distance to " CH2 TRP A 150 " =    1.067
peak=   -3.308 closest distance to " CB  ALA A 248 " =    2.282
peak=   -3.305 closest distance to " O   HOH Z 388 " =    1.906
peak=   -3.299 closest distance to " CA  ASN A 127 " =    1.052
peak=   -3.298 closest distance to " CG1 VAL A  78 " =    2.485
peak=   -3.294 closest distance to " O   HOH Z 396 " =    1.800
peak=   -3.294 closest distance to " O   HOH Z  82 " =    1.299
peak=   -3.290 closest distance to " O   HOH Z 317 " =    2.022
peak=   -3.290 closest distance to " O   HOH Z 236 " =    1.604
peak=   -3.289 closest distance to " O   HOH Z 251 " =    4.993
peak=   -3.288 closest distance to " O   GLY A  80 " =    2.610
peak=   -3.285 closest distance to " O   HOH Z 150 " =    1.358
peak=   -3.280 closest distance to " O   GLY A 262 " =    2.468
peak=   -3.275 closest distance to " CB  ALA A 291 " =    2.378
peak=   -3.275 closest distance to " O   HOH Z 166 " =    1.631
peak=   -3.273 closest distance to " O   HOH Z 198 " =    1.594
peak=   -3.272 closest distance to " O   HOH Z 120 " =    4.301
peak=   -3.270 closest distance to " OE1 GLN A 278 " =    0.958
peak=   -3.269 closest distance to " N   THR A  18 " =    1.305
peak=   -3.269 closest distance to " O   GLU A  44 " =    1.545
peak=   -3.268 closest distance to " CB  ALA A   9 " =    2.553
peak=   -3.260 closest distance to " NH2 ARG A  66 " =    1.461
peak=   -3.255 closest distance to " CG2 THR A 221 " =    2.295
peak=   -3.249 closest distance to " O   HOH Z 128 " =    2.737
peak=   -3.249 closest distance to " CB  TRP A  85 " =    2.773
peak=   -3.249 closest distance to " O   HOH Z  32 " =    2.120
peak=   -3.242 closest distance to " CG  PRO A 163 " =    2.169
peak=   -3.242 closest distance to " OG  SER A  62 " =    4.476
peak=   -3.240 closest distance to " O   HOH Z   6 " =    1.590
peak=   -3.239 closest distance to " O   HOH Z 118 " =    4.885
peak=   -3.238 closest distance to " CG  TYR A 186 " =    2.281
peak=   -3.237 closest distance to " CD2 LEU A 143 " =    2.504
peak=   -3.237 closest distance to " O   HOH Z 246 " =    1.212
peak=   -3.233 closest distance to " CB  SER A  63 " =    3.452
peak=   -3.232 closest distance to " O   HOH Z 133 " =    1.043
peak=   -3.231 closest distance to " O   HOH Z 145 " =    0.857
peak=   -3.230 closest distance to " O   HOH Z  44 " =    1.006
peak=   -3.222 closest distance to " O   SER A 210 " =    1.945
peak=   -3.222 closest distance to " O   HOH Z  49 " =    0.880
peak=   -3.219 closest distance to " O   HOH Z 411 " =    1.684
peak=   -3.218 closest distance to " CA  GLY A 133 " =    2.410
peak=   -3.218 closest distance to " O   HOH Z 165 " =    1.775
peak=   -3.218 closest distance to " O   HOH Z  17 " =    1.201
peak=   -3.217 closest distance to " CZ  ARG A  66 " =    1.007
peak=   -3.213 closest distance to " O   HOH Z 250 " =    0.787
peak=   -3.213 closest distance to " N   THR A 157 " =    1.650
peak=   -3.207 closest distance to " O   HOH Z 290 " =    1.369
peak=   -3.206 closest distance to " CD  PRO A 243 " =    1.871
peak=   -3.201 closest distance to " CD2 LEU A 228 " =    2.409
peak=   -3.200 closest distance to " CZ  PHE A 218 " =    1.184
peak=   -3.199 closest distance to " OE1 GLN A 240 " =    0.931
peak=   -3.199 closest distance to " O   GLN A 240 " =    2.548
peak=   -3.194 closest distance to " N   SER A   3 " =    2.355
peak=   -3.191 closest distance to " O   HOH Z 165 " =    2.325
peak=   -3.191 closest distance to " CB  PHE A 130 " =    1.236
peak=   -3.188 closest distance to " O   HOH Z 257 " =    2.043
peak=   -3.188 closest distance to " O   ALA A   7 " =    1.537
peak=   -3.184 closest distance to " CA  ARG A  36 " =    1.375
peak=   -3.181 closest distance to " O   HOH Z 136 " =    0.929
peak=   -3.173 closest distance to " CZ2 TRP A 274 " =    1.040
peak=   -3.172 closest distance to " O   HOH Z 307 " =    1.915
peak=   -3.168 closest distance to " SD  MET A 113 " =    2.930
peak=   -3.168 closest distance to " N   ILE A 120 " =    1.067
peak=   -3.166 closest distance to " O   HOH Z 325 " =    1.884
peak=   -3.165 closest distance to " NH2 ARG A 156 " =    1.212
peak=   -3.162 closest distance to " O   HOH Z 250 " =    1.059
peak=   -3.161 closest distance to " NH2 ARG A 159 " =    2.465
peak=   -3.156 closest distance to " O   VAL A 125 " =    2.237
peak=   -3.154 closest distance to " O   HOH Z 334 " =    1.339
peak=   -3.152 closest distance to " NH2AARG A 275 " =    5.339
peak=   -3.152 closest distance to " CD  GLN A 223 " =    0.817
peak=   -3.152 closest distance to " OG  SER A 206 " =    1.688
peak=   -3.152 closest distance to " CD1 ILE A 151 " =    2.507
peak=   -3.152 closest distance to " O   HOH Z 189 " =    2.574
peak=   -3.149 closest distance to " CG  ARG A 259 " =    1.483
peak=   -3.140 closest distance to " CD1 TYR A 247 " =    2.411
peak=   -3.139 closest distance to " CB  VAL A 230 " =    1.015
peak=   -3.138 closest distance to " O   HOH Z 285 " =    1.663
peak=   -3.138 closest distance to " O  BHOH Z  74 " =    1.433
peak=   -3.132 closest distance to " CG  PRO A 243 " =    1.587
peak=   -3.127 closest distance to " O   HOH Z 387 " =    3.688
peak=   -3.124 closest distance to " O   HOH Z 109 " =    0.961
peak=   -3.124 closest distance to " O   HOH Z 109 " =    1.548
peak=   -3.122 closest distance to " O   HOH Z 117 " =    0.861
peak=   -3.107 closest distance to " CE2 PHE A 283 " =    2.624
peak=   -3.106 closest distance to " O   HOH Z   9 " =    1.590
peak=   -3.098 closest distance to " CG1 VAL A 125 " =    1.973
peak=   -3.095 closest distance to " CG2 THR A  52 " =    2.804
peak=   -3.092 closest distance to " CG1 VAL A 197 " =    2.510
peak=   -3.091 closest distance to " O   HOH Z  33 " =    0.926
peak=   -3.081 closest distance to " C   THR A 279 " =    1.231
peak=   -3.079 closest distance to " CB  PRO A 163 " =    2.597
peak=   -3.051 closest distance to " NE2 GLN A 194 " =    1.944
peak=   -3.048 closest distance to " CZ  TYR A 169 " =    1.830
peak=   -3.047 closest distance to " O   HOH Z 149 " =    2.024
peak=   -3.043 closest distance to " CZ  PHE A 192 " =    2.270
peak=   -3.037 closest distance to " O   HOH Z 140 " =    1.858
peak=   -3.036 closest distance to " CG2 VAL A 189 " =    2.105
peak=   -3.032 closest distance to " CG2AVAL A  41 " =    2.718
peak=   -3.018 closest distance to " CE  MET A  93 " =    1.894
peak=   -3.006 closest distance to " O   HOH Z 287 " =    2.152

================= 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    :  0.5045 0.4905   6.298938e+00   6.285632e+00
   1_bss:  0.4977 0.4852   6.295063e+00   6.280460e+00
   1_xyz:  0.4223 0.4395   6.208224e+00   6.231829e+00
   1_adp:  0.3823 0.4264   6.152104e+00   6.213758e+00
   1_occ:  0.3815 0.4275   6.151726e+00   6.214903e+00
   2_bss:  0.3813 0.4247   6.153153e+00   6.214526e+00
   2_xyz:  0.2910 0.3537   5.953648e+00   6.087186e+00
   2_adp:  0.2698 0.3338   5.895557e+00   6.047055e+00
   2_occ:  0.2694 0.3333   5.894352e+00   6.046382e+00
   3_bss:  0.2678 0.3307   5.894307e+00   6.044782e+00
   3_xyz:  0.2148 0.2743   5.706646e+00   5.887315e+00
   3_adp:  0.1931 0.2443   5.610318e+00   5.798411e+00
   3_occ:  0.1931 0.2441   5.609392e+00   5.797680e+00
   4_bss:  0.1927 0.2436   5.608414e+00   5.796517e+00
   4_xyz:  0.1569 0.2084   5.431731e+00   5.647376e+00
   4_adp:  0.1442 0.2004   5.373307e+00   5.605436e+00
   4_occ:  0.1440 0.2005   5.373101e+00   5.605398e+00
   5_bss:  0.1444 0.2005   5.373970e+00   5.604970e+00
   5_xyz:  0.1322 0.1872   5.299627e+00   5.543781e+00
   5_adp:  0.1308 0.1824   5.283451e+00   5.519417e+00
   5_occ:  0.1306 0.1822   5.282629e+00   5.518723e+00
   5_bss:  0.1305 0.1822   5.282388e+00   5.518474e+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:  0.277  20.002   7.861   8.063   8.289   0.000   0.000   0.000
   1_xyz:  0.277  20.002   7.861   8.063   8.289   0.000   0.000   0.000
   1_adp:  0.277  20.002   7.861   8.063   8.289   0.000   0.000   0.000
   1_occ:  0.277  20.002   7.861   8.063   8.289   0.000   0.000   0.000
   2_bss:  0.320  68.932   5.680   5.860   6.058   0.000   0.000   0.000
   2_xyz:  0.320  68.932   5.680   5.860   6.058   0.000   0.000   0.000
   2_adp:  0.320  68.932   5.680   5.860   6.058   0.000   0.000   0.000
   2_occ:  0.320  68.932   5.680   5.860   6.058   0.000   0.000   0.000
   3_bss:  0.328  68.932   3.547   3.767   4.106   0.000   0.000   0.000
   3_xyz:  0.328  68.932   3.547   3.767   4.106   0.000   0.000   0.000
   3_adp:  0.328  68.932   3.547   3.767   4.106   0.000   0.000   0.000
   3_occ:  0.328  68.932   3.547   3.767   4.106   0.000   0.000   0.000
   4_bss:  0.326  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   4_xyz:  0.326  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   4_adp:  0.326  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   4_occ:  0.326  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   5_bss:  0.321  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   5_xyz:  0.321  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   5_adp:  0.321  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   5_occ:  0.321  68.932   2.290   2.456   3.130   0.000   0.000   0.000
   5_bss:  0.323  71.441  -0.406  -0.276   0.682   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.635 0.3589  0.4033    75157.678
   1_bss:  61.207 0.3769  0.5337    73467.443
   1_xyz:  53.954 0.4687  0.6463    58436.266
   1_adp:  50.630 0.5113  0.7455    53996.846
   1_occ:  50.783 0.5094  0.7416    54301.777
   2_bss:  50.697 0.5105  0.6926    54243.215
   2_xyz:  38.904 0.6545  0.8871    35029.054
   2_adp:  35.862 0.6910  0.9371    30918.169
   2_occ:  35.816 0.6915  0.9372    30838.417
   3_bss:  35.734 0.6924  0.8729    30686.133
   3_xyz:  28.272 0.7760  0.9488    20043.559
   3_adp:  24.472 0.8171  0.9652    15782.791
   3_occ:  24.444 0.8174  0.9650    15757.112
   4_bss:  24.363 0.8180  0.9257    15634.359
   4_xyz:  19.959 0.8619  0.9570    11035.508
   4_adp:  18.858 0.8725  0.9520    10073.464
   4_occ:  18.861 0.8725  0.9519    10074.143
   5_bss:  18.855 0.8726  0.9513    10063.579
   5_xyz:  17.259 0.8874  0.9599     8776.657
   5_adp:  16.592 0.8937  0.9552     8394.596
   5_occ:  16.577 0.8938  0.9553     8382.879
   5_bss:  16.569 0.8938  0.9515     8375.702
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.093   5.4789e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.093   5.4789e+01
   1_xyz:   1.860  0.015  0.117 18.245  0.007  4.111   1.6865e-01
   1_adp:   1.860  0.015  0.117 18.245  0.007  4.111   1.6865e-01
   1_occ:   1.860  0.015  0.117 18.245  0.007  4.111   1.6865e-01
   2_bss:   1.860  0.015  0.117 18.245  0.007  4.111   1.6865e-01
   2_xyz:   1.416  0.011  0.094 16.971  0.005  4.115   1.1344e-01
   2_adp:   1.416  0.011  0.094 16.971  0.005  4.115   1.1344e-01
   2_occ:   1.416  0.011  0.094 16.971  0.005  4.115   1.1344e-01
   3_bss:   1.416  0.011  0.094 16.971  0.005  4.115   1.1344e-01
   3_xyz:   1.164  0.009  0.086 15.817  0.004  4.140   7.9189e-02
   3_adp:   1.164  0.009  0.086 15.817  0.004  4.140   7.9189e-02
   3_occ:   1.164  0.009  0.086 15.817  0.004  4.140   7.9189e-02
   4_bss:   1.164  0.009  0.086 15.817  0.004  4.140   7.9189e-02
   4_xyz:   1.152  0.010  0.086 15.676  0.004  4.121   8.1447e-02
   4_adp:   1.152  0.010  0.086 15.676  0.004  4.121   8.1447e-02
   4_occ:   1.152  0.010  0.086 15.676  0.004  4.121   8.1447e-02
   5_bss:   1.152  0.010  0.086 15.676  0.004  4.121   8.1447e-02
   5_xyz:   1.170  0.011  0.088 15.585  0.004  4.130   8.1642e-02
   5_adp:   1.170  0.011  0.088 15.585  0.004  4.130   8.1642e-02
   5_occ:   1.170  0.011  0.088 15.585  0.004  4.130   8.1642e-02
   5_bss:   1.170  0.011  0.088 15.585  0.004  4.130   8.1642e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.1041e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.1041e+00
   1_xyz:  15.755  0.185  0.501 86.321  0.052  2.102   1.2028e-01
   1_adp:  15.755  0.185  0.501 86.321  0.052  2.102   1.2028e-01
   1_occ:  15.755  0.185  0.501 86.321  0.052  2.102   1.2028e-01
   2_bss:  15.755  0.185  0.501 86.321  0.052  2.102   1.2028e-01
   2_xyz:   7.645  0.104  0.335 83.864  0.032  2.032   7.2568e-02
   2_adp:   7.645  0.104  0.335 83.864  0.032  2.032   7.2568e-02
   2_occ:   7.645  0.104  0.335 83.864  0.032  2.032   7.2568e-02
   3_bss:   7.645  0.104  0.335 83.864  0.032  2.032   7.2568e-02
   3_xyz:   8.265  0.087  0.308 84.563  0.043  2.262   7.1858e-02
   3_adp:   8.265  0.087  0.308 84.563  0.043  2.262   7.1858e-02
   3_occ:   8.265  0.087  0.308 84.563  0.043  2.262   7.1858e-02
   4_bss:   8.265  0.087  0.308 84.563  0.043  2.262   7.1858e-02
   4_xyz:   7.838  0.066  0.402 85.729  0.043  2.216   1.0511e-01
   4_adp:   7.838  0.066  0.402 85.729  0.043  2.216   1.0511e-01
   4_occ:   7.838  0.066  0.402 85.729  0.043  2.216   1.0511e-01
   5_bss:   7.838  0.066  0.402 85.729  0.043  2.216   1.0511e-01
   5_xyz:   8.722  0.070  0.503 82.310  0.034  2.216   8.6964e-02
   5_adp:   8.722  0.070  0.503 82.310  0.034  2.216   8.6964e-02
   5_occ:   8.722  0.070  0.503 82.310  0.034  2.216   8.6964e-02
   5_bss:   8.722  0.070  0.503 82.310  0.034  2.216   8.6964e-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: 132.87   0.00  14.79  84.05   0.00  12.40 132.87   0.00  27.77
   1_occ: 132.87   0.00  14.79  84.05   0.00  12.40 132.87   0.00  27.77
   2_bss: 132.87   0.00  14.79  84.05   0.00  12.40 132.87   0.00  27.77
   2_xyz: 132.87   0.00  14.79  84.05   0.00  12.40 132.87   0.00  27.77
   2_adp: 133.45   0.00  14.68 113.91   0.00  11.56 133.45   0.00  31.61
   2_occ: 133.45   0.00  14.68 113.91   0.00  11.56 133.45   0.00  31.61
   3_bss: 133.45   0.00  14.68 113.91   0.00  11.56 133.45   0.00  31.61
   3_xyz: 133.45   0.00  14.68 113.91   0.00  11.56 133.45   0.00  31.61
   3_adp: 131.08   0.00  14.08  87.18   0.00  10.01 131.08   0.44  36.28
   3_occ: 131.08   0.00  14.08  87.18   0.00  10.01 131.08   0.44  36.28
   4_bss: 131.08   0.00  14.08  87.18   0.00  10.01 131.08   0.44  36.28
   4_xyz: 131.08   0.00  14.08  87.18   0.00  10.01 131.08   0.44  36.28
   4_adp: 117.06   0.00  14.96  95.48   0.00   9.70 117.06   0.95  43.57
   4_occ: 117.06   0.00  14.96  95.48   0.00   9.70 117.06   0.95  43.57
   5_bss: 117.06   0.00  14.96  95.48   0.00   9.70 117.06   0.95  43.57
   5_xyz: 117.06   0.00  14.96  95.48   0.00   9.70 117.06   0.95  43.57
   5_adp: 101.42   0.00  13.79  92.20   0.00   9.06 101.42   1.64  39.58
   5_occ: 101.42   0.00  13.79  92.20   0.00   9.06 101.42   1.64  39.58
   5_bss: 103.93   2.51  16.30  94.70   2.51  11.56 103.93   4.15  42.09
------------------------------------------------------------------------
 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:    1.257    0.019    0.423
   1_adp:    1.257    0.019    0.423
   1_occ:    1.257    0.019    0.423
   2_bss:    1.257    0.019    0.423
   2_xyz:    1.684    0.049    0.645
   2_adp:    1.684    0.049    0.645
   2_occ:    1.684    0.049    0.645
   3_bss:    1.684    0.049    0.645
   3_xyz:    1.650    0.031    0.723
   3_adp:    1.650    0.031    0.723
   3_occ:    1.650    0.031    0.723
   4_bss:    1.650    0.031    0.723
   4_xyz:    1.750    0.066    0.804
   4_adp:    1.750    0.066    0.804
   4_occ:    1.750    0.066    0.804
   5_bss:    1.750    0.066    0.804
   5_xyz:    1.853    0.045    0.828
   5_adp:    1.853    0.045    0.828
   5_occ:    1.853    0.045    0.828
   5_bss:    1.853    0.045    0.828
------------------------------------------------------------------------

CPU time actual refinement: 338.47


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/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_1306/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1306/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 338.32 
  Macro-tasks:
    bulk solvent and scale       = 45.31  
    individual site refinement   = 132.40 
    weights calculation          = 31.49  
    collect and process          = 6.47   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 215.76 
  Micro-tasks:
    mask                            = 2.19   
    f_calc                          = 106.12 
    alpha_beta                      = 8.44   
    target                          = 1.26   
    gradients_wrt_atomic_parameters = 110.51 
    fmodel                         = 7.58   
    r_factors                      = 0.27   
    phase_errors                   = 10.89  
    foms                           = 0.34   
    TOTAL for micro-tasks          = 247.60 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.838 micro seconds
Total CPU time: 5.86 minutes
from_scatterers_fft:    650 calls, 105.68 s
gradients_fft:          595 calls,  99.59 s

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

# Date 2008-01-16 Time 03:43:02 PST -0800 (1200483782.25 s)
Start R-work = 0.5045, R-free = 0.4905 (no bulk solvent and anisotropic scale)
Final R-work = 0.1459, R-free = 0.1961 (no bulk solvent and anisotropic scale)

Start R-work = 0.4977, R-free = 0.4852
Final R-work = 0.1305, R-free = 0.1822