# Date 2008-01-16 Time 02:11:56 PST -0800 (1200478316.84 s)
#phil __OFF__

Command line arguments: "../733.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 20196
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 733

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 45.7567, 87.2539, 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: 2.75, per 1000 atoms: 0.97


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0892 1.9537
Completeness in resolution range: 0.929402
Completeness with d_max=infinity: 0.92672

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0892
                             d_min =   1.9537

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0892 1.9537
Completeness in resolution range: 0.929402
Completeness with d_max=infinity: 0.92672

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0896 -  4.1821 [2212/2238]  1991   221  10.0%
  bin  2:  4.1821 -  3.3312 [2135/2155]  1921   214  10.0%
  bin  3:  3.3312 -  2.9135 [2090/2109]  1883   207   9.9%
  bin  4:  2.9135 -  2.6487 [2078/2108]  1863   215  10.3%
  bin  5:  2.6487 -  2.4597 [2075/2094]  1875   200   9.6%
  bin  6:  2.4597 -  2.3153 [2074/2099]  1864   210  10.1%
  bin  7:  2.3153 -  2.1997 [2032/2060]  1823   209  10.3%
  bin  8:  2.1997 -  2.1042 [2036/2072]  1831   205  10.1%
  bin  9:  2.1042 -  2.0234 [2034/2076]  1843   191   9.4%
  bin 10:  2.0234 -  1.9537 [ 823/2066]   736    87  10.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/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: 0.12 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:
        1.68 -     2.32: 33
        2.32 -     2.97: 1780
        2.97 -     3.61: 4595
        3.61 -     4.26: 9214
        4.26 -     4.90: 12800
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.750 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.770 3.040 -x+1/2,-y+1,z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  ... (remaining 28417 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_733/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/model_refine_001.geo

CPU time processing inputs: 7.87


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 45.75675 87.2539 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4980   r_free= 0.4901   ksol= 0.00   Bsol= 0.00   scale= 0.780    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.302335                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.6652 0.99   1436  158 0.4313 0.4234      6.6513      6.6784|
|  2:  4.6652 -  3.7212 0.99   1388  155 0.4311 0.3917      6.8561      6.7916|
|  3:  3.7212 -  3.2562 0.99   1356  150 0.4607 0.4198      6.6954      6.6573|
|  4:  3.2562 -  2.9609 0.99   1342  152 0.4861 0.4870      6.5517      6.5163|
|  5:  2.9609 -  2.7501 0.99   1339  152 0.5348 0.5350        6.38      6.3919|
|  6:  2.7501 -  2.5888 0.99   1345  145 0.5255 0.5468      6.2785      6.2285|
|  7:  2.5888 -  2.4597 0.99   1327  145 0.5255 0.5062      6.2443       6.172|
|  8:  2.4597 -  2.3531 0.98   1317  152 0.5435 0.5209      6.1803      6.1786|
|  9:  2.3531 -  2.2628 0.98   1316  145 0.5340 0.5685      6.1301      6.2141|
| 10:  2.2628 -  2.1850 1.00   1328  145 0.5381 0.5181      6.0904      6.0769|
| 11:  2.1850 -  2.1168 0.98   1306  146 0.5096 0.5486      6.0322      6.0385|
| 12:  2.1168 -  2.0565 0.98   1307  141 0.5333 0.5618      5.9366      5.9606|
| 13:  2.0565 -  2.0025 0.92   1221  139 0.5614 0.5360      5.8939      5.8084|
| 14:  2.0025 -  1.9537 0.23    302   34 0.5482 0.4530      5.8589      5.8537|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0896 -  4.6652  1436   158  0.64  39.38   0.77     0.70      91521.90|
|  2:  4.6652 -  3.7212  1388   155  0.68  37.31   0.85     0.76     120637.67|
|  3:  3.7212 -  3.2562  1356   150  0.56  47.26   0.84     0.70     125472.39|
|  4:  3.2562 -  2.9609  1342   152  0.46  54.97   0.77     0.56     113064.59|
|  5:  2.9609 -  2.7501  1339   152  0.35  63.86   0.72     0.44      92622.21|
|  6:  2.7501 -  2.5888  1345   145  0.32  66.29   0.70     0.38      79635.89|
|  7:  2.5888 -  2.4597  1327   145  0.27  69.47   0.75     0.33      72692.27|
|  8:  2.4597 -  2.3531  1317   152  0.25  71.43   0.71     0.30      66631.75|
|  9:  2.3531 -  2.2628  1316   145  0.24  72.23   0.73     0.30      62731.56|
| 10:  2.2628 -  2.1850  1328   145  0.26  70.26   0.73     0.33      54279.08|
| 11:  2.1850 -  2.1168  1306   146  0.27  69.87   0.78     0.34      51518.06|
| 12:  2.1168 -  2.0565  1307   141  0.25  71.27   0.74     0.34      46306.90|
| 13:  2.0565 -  2.0025  1221   139  0.24  72.02   0.70     0.33      40831.90|
| 14:  2.0025 -  1.9537   302    34  0.30  67.59   0.72     0.35      32329.34|
|alpha:            min =        0.30 max =            0.76 mean =         0.45|
|beta:             min =    32329.34 max =       125472.39 mean =     78170.97|
|figures of merit: min =        0.00 max =            1.00 mean =         0.37|
|phase err.(work): min =        0.00 max =           90.00 mean =        61.73|
|phase err.(test): min =        0.00 max =           89.96 mean =        62.07|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.157748             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.448   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.729487              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.636   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       35 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      175 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      709 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1510 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2642 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3965 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5113 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6569 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7758 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.524 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.313 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5020   r_free= 0.4888   ksol= 0.00   Bsol= 0.00   scale= 0.751    |
|                                                                             |
| 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:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.303367                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4894   r_free= 0.4774   ksol= 0.38   Bsol= 20.00   scale= 0.966   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.31,9.24,8.30,0.00,0.00,0.00); trace/3= 7.95                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.297944                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.164639             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.532   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.691005              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.936   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4894      final r-factor (work) = 0.4216          |
| start r-factor (free) = 0.4774      final r-factor (free) = 0.4450          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 107.5552 = 17.16 * 0.50 * 6.2957 + 1.00 * 53.5238                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.7261 = 17.16 * 0.50 * 6.2426 + 1.00 * 0.1500                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4216      final r-factor (work) = 0.3842          |
| start r-factor (free) = 0.4450      final r-factor (free) = 0.4489          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.5707 = 1.69 * 1.00 * 6.2426 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.4904 = 1.69 * 1.00 * 6.1920 + 1.00 * 0.0197                              |
|-----------------------------------------------------------------------------|
| number of iterations = 22      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.12   14.93    None  None   None       |
|    all(noH): 2823   0      0.00    79.12   14.93    None  None   None       |
|    Sol.    : 438    0      0.00    76.49   22.62    None  None   None       |
|    Mac.    : 2385   0      0.00    79.12   13.51    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 -   7.912:  869   |   5:    39.558 -  47.470:   77        |
|      1:     7.912 -  15.823:  906   |   6:    47.470 -  55.382:   28        |
|      2:    15.823 -  23.735:  507   |   7:    55.382 -  63.293:   18        |
|      3:    23.735 -  31.647:  271   |   8:    63.293 -  71.205:    7        |
|      4:    31.647 -  39.558:  138   |   9:    71.205 -  79.117:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3842 r_free = 0.4489             target_work(ml) = 6.187         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3841 r_free = 0.4487             target_work(ml) = 6.186         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3841   r_free= 0.4487   ksol= 0.38   Bsol= 20.00   scale= 1.100   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.31,9.24,8.30,0.00,0.00,0.00); trace/3= 7.95                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.186206                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3825   r_free= 0.4444   ksol= 0.37   Bsol= 47.30   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.45,5.47,4.79,0.00,0.00,0.00); trace/3= 4.57                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.187391                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.316763             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.012  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.856029              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.704  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3825      final r-factor (work) = 0.3241          |
| start r-factor (free) = 0.4444      final r-factor (free) = 0.4063          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.9203 = 19.32 * 0.50 * 6.1884 + 1.00 * 0.1500                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.2447 = 19.32 * 0.50 * 6.1212 + 1.00 * 0.1237                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3241      final r-factor (work) = 0.3051          |
| start r-factor (free) = 0.4063      final r-factor (free) = 0.3929          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2598 = 0.86 * 1.00 * 6.1212 + 1.00 * 0.0198                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1913 = 0.86 * 1.00 * 6.0489 + 1.00 * 0.0133                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    71.97   14.30    None  None   None       |
|    all(noH): 2823   0      0.00    71.97   14.30    None  None   None       |
|    Sol.    : 438    0      0.00    71.97   26.61    None  None   None       |
|    Mac.    : 2385   0      0.00    65.04   12.03    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 -   7.197:  883   |   5:    35.986 -  43.184:   92        |
|      1:     7.197 -  14.395:  845   |   6:    43.184 -  50.381:   38        |
|      2:    14.395 -  21.592:  485   |   7:    50.381 -  57.578:   21        |
|      3:    21.592 -  28.789:  294   |   8:    57.578 -  64.775:    7        |
|      4:    28.789 -  35.986:  154   |   9:    64.775 -  71.973:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3051 r_free = 0.3929             target_work(ml) = 6.031         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3049 r_free = 0.3926             target_work(ml) = 6.031         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3049   r_free= 0.3926   ksol= 0.37   Bsol= 47.30   scale= 1.050   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.45,5.47,4.79,0.00,0.00,0.00); trace/3= 4.57                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.030944                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3044   r_free= 0.3895   ksol= 0.34   Bsol= 47.30   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,3.04,3.56,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.029494                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.155217              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.461  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.882678              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.249  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3044      final r-factor (work) = 0.2583          |
| start r-factor (free) = 0.3895      final r-factor (free) = 0.3260          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.7627 = 7.16 * 0.50 * 6.0485 + 1.00 * 0.1235                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.4437 = 7.16 * 0.50 * 5.9721 + 1.00 * 0.0779                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2583      final r-factor (work) = 0.2371          |
| start r-factor (free) = 0.3260      final r-factor (free) = 0.3100          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2852 = 0.88 * 1.00 * 5.9721 + 1.00 * 0.0137                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1825 = 0.88 * 1.00 * 5.8407 + 1.00 * 0.0270                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.03   15.23    None  None   None       |
|    all(noH): 2823   0      0.00    84.03   15.23    None  None   None       |
|    Sol.    : 438    0      0.00    84.03   35.09    None  None   None       |
|    Mac.    : 2385   0      0.00    74.49   11.58    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 -   8.403: 1146   |   5:    42.015 -  50.418:  101        |
|      1:     8.403 -  16.806:  784   |   6:    50.418 -  58.821:   49        |
|      2:    16.806 -  25.209:  369   |   7:    58.821 -  67.224:   24        |
|      3:    25.209 -  33.612:  188   |   8:    67.224 -  75.628:    9        |
|      4:    33.612 -  42.015:  149   |   9:    75.628 -  84.031:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2371 r_free = 0.3100             target_work(ml) = 5.812         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2366 r_free = 0.3097             target_work(ml) = 5.811         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2366   r_free= 0.3097   ksol= 0.34   Bsol= 47.30   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,3.04,3.56,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.810868                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2357   r_free= 0.3102   ksol= 0.32   Bsol= 47.30   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.44,1.65,2.74,0.00,0.00,0.00); trace/3= 1.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.808814                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.199054              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.397  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.871483              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 99.391   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2357      final r-factor (work) = 0.1952          |
| start r-factor (free) = 0.3102      final r-factor (free) = 0.2582          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4175 = 3.20 * 0.50 * 5.8390 + 1.00 * 0.0779                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.2261 = 3.20 * 0.50 * 5.7294 + 1.00 * 0.0618                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1952      final r-factor (work) = 0.1811          |
| start r-factor (free) = 0.2582      final r-factor (free) = 0.2421          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0237 = 0.87 * 1.00 * 5.7294 + 1.00 * 0.0306                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8992 = 0.87 * 1.00 * 5.6038 + 1.00 * 0.0156                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.68   15.71    None  None   None       |
|    all(noH): 2823   0      0.00    98.68   15.71    None  None   None       |
|    Sol.    : 438    0      2.77    95.20   42.14    None  None   None       |
|    Mac.    : 2385   0      0.00    98.68   10.86    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.868: 1463   |   5:    49.338 -  59.206:   86        |
|      1:     9.868 -  19.735:  700   |   6:    59.206 -  69.074:   68        |
|      2:    19.735 -  29.603:  206   |   7:    69.074 -  78.941:   21        |
|      3:    29.603 -  39.471:  148   |   8:    78.941 -  88.809:   10        |
|      4:    39.471 -  49.338:  116   |   9:    88.809 -  98.677:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1811 r_free = 0.2421             target_work(ml) = 5.572         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1810 r_free = 0.2419             target_work(ml) = 5.571         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1810   r_free= 0.2419   ksol= 0.32   Bsol= 47.30   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.44,1.65,2.74,0.00,0.00,0.00); trace/3= 1.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.571478                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1811   r_free= 0.2420   ksol= 0.33   Bsol= 52.98   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.12,0.83,2.54,0.00,0.00,0.00); trace/3= 1.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.571045                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.611282              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.138  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.611058              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.111  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1811      final r-factor (work) = 0.1480          |
| start r-factor (free) = 0.2420      final r-factor (free) = 0.2062          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.1807 = 3.61 * 0.50 * 5.6040 + 1.00 * 0.0618                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9763 = 3.61 * 0.50 * 5.4876 + 1.00 * 0.0677                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1480      final r-factor (work) = 0.1389          |
| start r-factor (free) = 0.2062      final r-factor (free) = 0.1938          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3688 = 0.61 * 1.00 * 5.4876 + 1.00 * 0.0156                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3000 = 0.61 * 1.00 * 5.3791 + 1.00 * 0.0131                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.96   15.11    None  None   None       |
|    all(noH): 2823   0      0.00    99.96   15.11    None  None   None       |
|    Sol.    : 438    0      3.20    94.91   42.23    None  None   None       |
|    Mac.    : 2385   0      0.00    99.96   10.13    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.996: 1606   |   5:    49.982 -  59.978:   89        |
|      1:     9.996 -  19.993:  632   |   6:    59.978 -  69.974:   62        |
|      2:    19.993 -  29.989:  178   |   7:    69.974 -  79.970:   22        |
|      3:    29.989 -  39.985:  123   |   8:    79.970 -  89.967:    9        |
|      4:    39.985 -  49.982:   98   |   9:    89.967 -  99.963:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1389 r_free = 0.1938             target_work(ml) = 5.345         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1388 r_free = 0.1937             target_work(ml) = 5.345         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1388   r_free= 0.1937   ksol= 0.33   Bsol= 52.98   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.12,0.83,2.54,0.00,0.00,0.00); trace/3= 1.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.344553                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.6652 0.99   1436  158 0.1001 0.1496       5.448      5.6877|
|  2:  4.6652 -  3.7212 0.99   1388  155 0.0950 0.1333      5.5588      5.8225|
|  3:  3.7212 -  3.2562 0.99   1356  150 0.1302 0.1765      5.6439      5.9315|
|  4:  3.2562 -  2.9609 0.99   1342  152 0.1605 0.2134       5.667      5.8313|
|  5:  2.9609 -  2.7501 0.99   1339  152 0.1702 0.2268      5.5445      5.8105|
|  6:  2.7501 -  2.5888 0.99   1345  145 0.1552 0.2343       5.397      5.6292|
|  7:  2.5888 -  2.4597 0.99   1327  145 0.1579 0.1941      5.3524      5.5043|
|  8:  2.4597 -  2.3531 0.98   1317  152 0.1579 0.2214      5.3042       5.565|
|  9:  2.3531 -  2.2628 0.98   1316  145 0.1558 0.2262      5.2527      5.4962|
| 10:  2.2628 -  2.1850 1.00   1328  145 0.1378 0.2037      5.1454      5.3639|
| 11:  2.1850 -  2.1168 0.98   1306  146 0.1392 0.2215      5.1349      5.4998|
| 12:  2.1168 -  2.0565 0.98   1307  141 0.1494 0.2281      5.0855      5.3603|
| 13:  2.0565 -  2.0025 0.92   1221  139 0.1493 0.1862      4.9841      5.1202|
| 14:  2.0025 -  1.9537 0.23    302   34 0.1377 0.1969      4.8743      5.1534|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0896 -  4.6652  1436   158  0.93  11.09   0.97     0.95       9671.36|
|  2:  4.6652 -  3.7212  1388   155  0.94  10.12   1.03     1.02      12316.66|
|  3:  3.7212 -  3.2562  1356   150  0.91  14.94   1.05     1.05      15205.73|
|  4:  3.2562 -  2.9609  1342   152  0.87  18.89   1.03     0.99      16405.59|
|  5:  2.9609 -  2.7501  1339   152  0.86  20.55   1.01     0.98      13141.07|
|  6:  2.7501 -  2.5888  1345   145  0.85  21.23   0.99     0.94      10697.64|
|  7:  2.5888 -  2.4597  1327   145  0.87  19.79   1.01     0.96       9186.31|
|  8:  2.4597 -  2.3531  1317   152  0.85  21.52   1.01     0.97       8923.86|
|  9:  2.3531 -  2.2628  1316   145  0.86  20.97   1.00     0.93       7852.88|
| 10:  2.2628 -  2.1850  1328   145  0.86  20.62   1.02     0.97       6903.05|
| 11:  2.1850 -  2.1168  1306   146  0.86  20.89   1.01     0.95       6756.48|
| 12:  2.1168 -  2.0565  1307   141  0.86  21.25   1.01     1.00       6270.30|
| 13:  2.0565 -  2.0025  1221   139  0.85  21.56   1.00     0.97       5029.29|
| 14:  2.0025 -  1.9537   302    34  0.90  16.65   1.00     0.96       3496.77|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     3496.77 max =        16405.59 mean =      9827.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.90 mean =        18.59|
|phase err.(test): min =        0.00 max =           89.67 mean =        17.72|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1393   r_free= 0.1929   ksol= 0.32   Bsol= 50.25   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.36,-0.75,1.11,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.342335                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1393   r_free= 0.1929   ksol= 0.32   Bsol= 50.25   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.36,-0.75,1.11,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.342335                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.6652 0.99   1436  158 0.1011 0.1431      5.4276      5.6562|
|  2:  4.6652 -  3.7212 0.99   1388  155 0.0956 0.1314      5.5532      5.8159|
|  3:  3.7212 -  3.2562 0.99   1356  150 0.1309 0.1756      5.6438      5.9291|
|  4:  3.2562 -  2.9609 0.99   1342  152 0.1609 0.2130      5.6674      5.8309|
|  5:  2.9609 -  2.7501 0.99   1339  152 0.1701 0.2264      5.5443      5.8088|
|  6:  2.7501 -  2.5888 0.99   1345  145 0.1551 0.2348      5.3962      5.6286|
|  7:  2.5888 -  2.4597 0.99   1327  145 0.1581 0.1943      5.3529      5.5048|
|  8:  2.4597 -  2.3531 0.98   1317  152 0.1576 0.2213      5.3032      5.5655|
|  9:  2.3531 -  2.2628 0.98   1316  145 0.1558 0.2254      5.2524      5.4934|
| 10:  2.2628 -  2.1850 1.00   1328  145 0.1377 0.2039      5.1449      5.3659|
| 11:  2.1850 -  2.1168 0.98   1306  146 0.1390 0.2220      5.1348      5.5011|
| 12:  2.1168 -  2.0565 0.98   1307  141 0.1493 0.2281       5.086      5.3603|
| 13:  2.0565 -  2.0025 0.92   1221  139 0.1493 0.1861      4.9842      5.1202|
| 14:  2.0025 -  1.9537 0.23    302   34 0.1378 0.1969       4.873      5.1528|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0896 -  4.6652  1436   158  0.93  10.45   0.97     0.94       8801.67|
|  2:  4.6652 -  3.7212  1388   155  0.94   9.84   1.03     1.02      11786.79|
|  3:  3.7212 -  3.2562  1356   150  0.91  14.83   1.05     1.05      15039.99|
|  4:  3.2562 -  2.9609  1342   152  0.87  18.85   1.02     0.99      16353.17|
|  5:  2.9609 -  2.7501  1339   152  0.86  20.50   1.01     0.98      13102.41|
|  6:  2.7501 -  2.5888  1345   145  0.85  21.22   0.99     0.94      10690.47|
|  7:  2.5888 -  2.4597  1327   145  0.87  19.80   1.00     0.95       9197.00|
|  8:  2.4597 -  2.3531  1317   152  0.85  21.51   1.00     0.96       8915.85|
|  9:  2.3531 -  2.2628  1316   145  0.86  20.96   0.99     0.92       7836.86|
| 10:  2.2628 -  2.1850  1328   145  0.86  20.62   1.01     0.96       6904.51|
| 11:  2.1850 -  2.1168  1306   146  0.86  20.92   1.00     0.94       6771.60|
| 12:  2.1168 -  2.0565  1307   141  0.86  21.28   1.00     0.99       6284.36|
| 13:  2.0565 -  2.0025  1221   139  0.85  21.56   0.99     0.96       5031.19|
| 14:  2.0025 -  1.9537   302    34  0.90  16.59   0.99     0.95       3485.29|
|alpha:            min =        0.92 max =            1.05 mean =         0.97|
|beta:             min =     3485.29 max =        16353.17 mean =      9696.22|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.91 mean =        18.50|
|phase err.(test): min =        0.00 max =           89.53 mean =        17.64|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.720)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.34    101.30  16.45    None  None   None       |
|    all(noH): 2823   0      1.34    101.30  16.45    None  None   None       |
|    Sol.    : 438    0      4.54    96.25   43.57    None  None   None       |
|    Mac.    : 2385   0      1.34    101.30  11.47    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:     1.340 -  11.336: 1606   |   5:    51.321 -  61.317:   89        |
|      1:    11.336 -  21.332:  632   |   6:    61.317 -  71.314:   62        |
|      2:    21.332 -  31.329:  178   |   7:    71.314 -  81.310:   22        |
|      3:    31.329 -  41.325:  123   |   8:    81.310 -  91.306:    9        |
|      4:    41.325 -  51.321:   98   |   9:    91.306 - 101.303:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 347         
Filter by distance & map next to the model:
   mapped sites are within: 0.353 - 5.682
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 343 from: 347
   mapped sites are within: 0.734 - 5.682

peak=    8.713 closest distance to " CB  VAL A 296 " =    1.565
peak=    7.808 closest distance to " CB  VAL A 230 " =    1.439
peak=    7.455 closest distance to " O   HOH Z 390 " =    1.196
peak=    7.336 closest distance to " O   HOH Z 130 " =    2.404
peak=    7.145 closest distance to " O   HOH Z 268 " =    1.229
peak=    6.559 closest distance to " CD2 LEU A   5 " =    1.475
peak=    6.158 closest distance to " O   HOH Z 375 " =    1.482
peak=    6.070 closest distance to " CG  ARG A 138 " =    1.214
peak=    5.793 closest distance to " O   HOH Z 385 " =    1.611
peak=    5.598 closest distance to " NE2 GLN A  11 " =    1.228
peak=    5.567 closest distance to " O   HOH Z 105 " =    1.252
peak=    5.528 closest distance to " NH1 ARG A 138 " =    0.989
peak=    5.496 closest distance to " O   HOH Z  65 " =    1.724
peak=    5.365 closest distance to " O   HOH Z 350 " =    1.658
peak=    5.342 closest distance to " O   HOH Z 139 " =    1.827
peak=    5.270 closest distance to " O   HOH Z  46 " =    1.294
peak=    5.189 closest distance to " O   HOH Z 360 " =    1.244
peak=    5.164 closest distance to " O   HOH Z 415 " =    1.248
peak=    5.164 closest distance to " O   HOH Z 417 " =    1.943
peak=    5.090 closest distance to " O   HOH Z 403 " =    1.520
peak=    5.086 closest distance to " O   HOH Z 127 " =    1.354
peak=    5.045 closest distance to " O   PRO A 198 " =    1.336
peak=    4.924 closest distance to " O   HOH Z 424 " =    1.557
peak=    4.919 closest distance to " O   HOH Z  63 " =    1.633
peak=    4.909 closest distance to " O   HOH Z 124 " =    1.644
peak=    4.871 closest distance to " NZ BLYS A 290 " =    1.049
peak=    4.862 closest distance to " O   HOH Z   7 " =    1.998
peak=    4.846 closest distance to " CD1AILE A 234 " =    1.060
peak=    4.826 closest distance to " O   HOH Z 418 " =    1.379
peak=    4.816 closest distance to " O   HOH Z  69 " =    2.275
peak=    4.812 closest distance to " O   HOH Z 111 " =    2.009
peak=    4.804 closest distance to " O   HOH Z 222 " =    1.713
peak=    4.710 closest distance to " O   HOH Z 361 " =    1.670
peak=    4.687 closest distance to " O   HOH Z 427 " =    2.225
peak=    4.660 closest distance to " CB  PRO A  54 " =    1.240
peak=    4.643 closest distance to " O   HOH Z 400 " =    0.812
peak=    4.632 closest distance to " CB  VAL A 230 " =    1.237
peak=    4.619 closest distance to " O   HOH Z   9 " =    2.171
peak=    4.612 closest distance to " O   HOH Z  66 " =    1.257
peak=    4.607 closest distance to " O   HOH Z  43 " =    1.508
peak=    4.604 closest distance to " CG  PRO A  54 " =    1.482
peak=    4.604 closest distance to " O   HOH Z 225 " =    1.817
peak=    4.602 closest distance to " O   HOH Z 232 " =    2.219
peak=    4.575 closest distance to " O   HOH Z 410 " =    1.665
peak=    4.527 closest distance to " O   HOH Z 245 " =    1.081
peak=    4.492 closest distance to " O   HOH Z 293 " =    1.469
peak=    4.488 closest distance to " O   HOH Z  24 " =    1.994
peak=    4.425 closest distance to " O   HOH Z 142 " =    1.975
peak=    4.343 closest distance to " CG  LEU A   5 " =    1.155
peak=    4.319 closest distance to " O   HOH Z  57 " =    1.361
peak=    4.303 closest distance to " O   HOH Z 239 " =    1.647
peak=    4.292 closest distance to " CB  SER A   3 " =    1.555
peak=    4.288 closest distance to " NH2AARG A 145 " =    2.342
peak=    4.288 closest distance to " O   HOH Z 257 " =    2.413
peak=    4.271 closest distance to " O   HOH Z 287 " =    1.782
peak=    4.261 closest distance to " O   HOH Z  59 " =    1.791
peak=    4.233 closest distance to " O   HOH Z 359 " =    1.362
peak=    4.230 closest distance to " CD2 LEU A 228 " =    1.403
peak=    4.209 closest distance to " O   HOH Z 233 " =    1.515
peak=    4.200 closest distance to " CD  ARG A 138 " =    0.960
peak=    4.199 closest distance to " O   HOH Z 369 " =    2.110
peak=    4.192 closest distance to " CE  MET A  93 " =    1.515
peak=    4.187 closest distance to " O   HOH Z 374 " =    1.055
peak=    4.185 closest distance to " OG ASER A 258 " =    3.023
peak=    4.180 closest distance to " OG  SER A 276 " =    0.966
peak=    4.142 closest distance to " CB  ASN A  39 " =    0.867
peak=    4.114 closest distance to " O   HOH Z 103 " =    1.082
peak=    4.112 closest distance to " O   HOH Z 358 " =    1.452
peak=    4.107 closest distance to " O   HOH Z 133 " =    1.771
peak=    4.104 closest distance to " CG2 ILE A 234 " =    0.992
peak=    4.100 closest distance to " O   HOH Z 126 " =    2.119
peak=    4.099 closest distance to " CB  LYS A 290 " =    0.934
peak=    4.070 closest distance to " OE1 GLU A   2 " =    1.892
peak=    4.065 closest distance to " CG  LEU A 167 " =    1.348
peak=    4.054 closest distance to " CB  SER A  63 " =    1.317
peak=    4.047 closest distance to " O   HOH Z 238 " =    1.318
peak=    4.035 closest distance to " O   HOH Z 414 " =    1.673
peak=    4.034 closest distance to " O   HOH Z 419 " =    2.124
peak=    4.033 closest distance to " CG  LEU A 228 " =    1.175
peak=    4.032 closest distance to " CB  ASN A 148 " =    1.464
peak=    4.012 closest distance to " CB  SER A 216 " =    1.047
peak=    3.990 closest distance to " CB  ASP A 124 " =    0.943
peak=    3.988 closest distance to " O   HOH Z 248 " =    2.031
peak=    3.982 closest distance to " O   HOH Z 245 " =    0.921
peak=    3.973 closest distance to " O   HOH Z 357 " =    1.350
peak=    3.964 closest distance to " N   GLN A 278 " =    1.032
peak=    3.959 closest distance to " O   HOH Z  77 " =    1.265
peak=    3.954 closest distance to " O   HOH Z 422 " =    0.924
peak=    3.936 closest distance to " CG  PRO A 243 " =    1.093
peak=    3.931 closest distance to " CZ3 TRP A 266 " =    1.166
peak=    3.928 closest distance to " O   HOH Z  78 " =    1.850
peak=    3.927 closest distance to " O   HOH Z 416 " =    1.397
peak=    3.916 closest distance to " O   HOH Z  30 " =    1.281
peak=    3.900 closest distance to " NH2AARG A 145 " =    1.131
peak=    3.895 closest distance to " CE3 TRP A 274 " =    1.407
peak=    3.893 closest distance to " CB  GLN A 183 " =    1.143
peak=    3.889 closest distance to " CG  PRO A 198 " =    1.338
peak=    3.863 closest distance to " CA  ILE A 234 " =    1.128
peak=    3.858 closest distance to " CG2 THR A 178 " =    1.268
peak=    3.857 closest distance to " CG2 THR A 221 " =    1.172
peak=    3.844 closest distance to " O   HOH Z 427 " =    1.166
peak=    3.840 closest distance to " CB  ARG A 275 " =    1.173
peak=    3.834 closest distance to " OE2 GLU A   2 " =    2.128
peak=    3.823 closest distance to " O   HOH Z 371 " =    2.893
peak=    3.822 closest distance to " O   HOH Z 258 " =    1.201
peak=    3.820 closest distance to " CD1 LEU A   5 " =    1.321
peak=    3.819 closest distance to " O   HOH Z 158 " =    2.485
peak=    3.802 closest distance to " O   HOH Z  51 " =    1.949
peak=    3.800 closest distance to " OG BSER A 258 " =    1.014
peak=    3.794 closest distance to " O   HOH Z 303 " =    2.091
peak=    3.794 closest distance to " O   HOH Z 215 " =    1.611
peak=    3.793 closest distance to " O   VAL A  72 " =    0.942
peak=    3.789 closest distance to " O   HOH Z 426 " =    1.104
peak=    3.786 closest distance to " O   HOH Z 218 " =    2.236
peak=    3.784 closest distance to " O   HOH Z  92 " =    1.358
peak=    3.782 closest distance to " N   SER A  97 " =    0.822
peak=    3.781 closest distance to " O   HOH Z 123 " =    1.082
peak=    3.773 closest distance to " O   HOH Z   1 " =    1.918
peak=    3.764 closest distance to " O   ASN A 285 " =    0.842
peak=    3.759 closest distance to " O   HOH Z 153 " =    3.469
peak=    3.757 closest distance to " CB  ARG A 138 " =    0.973
peak=    3.752 closest distance to " O   HOH Z 112 " =    1.059
peak=    3.751 closest distance to " O   HOH Z 392 " =    1.457
peak=    3.750 closest distance to " O   HOH Z  39 " =    1.470
peak=    3.746 closest distance to " O   HOH Z  11 " =    1.199
peak=    3.730 closest distance to " CD  ARG A  66 " =    2.230
peak=    3.710 closest distance to " O   HOH Z 380 " =    2.226
peak=    3.705 closest distance to " O   HOH Z  49 " =    2.860
peak=    3.703 closest distance to " O   HOH Z 411 " =    3.045
peak=    3.702 closest distance to " CB  GLN A 223 " =    1.469
peak=    3.701 closest distance to " O   HOH Z 280 " =    2.109
peak=    3.693 closest distance to " C   VAL A 153 " =    1.060
peak=    3.687 closest distance to " NE1 TRP A 274 " =    1.093
peak=    3.678 closest distance to " O   HOH Z 214 " =    1.264
peak=    3.668 closest distance to " CB  ALA A 114 " =    1.116
peak=    3.660 closest distance to " O   HOH Z 114 " =    1.899
peak=    3.657 closest distance to " O   HOH Z 353 " =    2.272
peak=    3.651 closest distance to " OD2 ASP A  50 " =    1.118
peak=    3.647 closest distance to " O   HOH Z 119 " =    1.476
peak=    3.643 closest distance to " O   HOH Z 298 " =    2.116
peak=    3.640 closest distance to " O   HOH Z 425 " =    1.307
peak=    3.631 closest distance to " O   HOH Z  88 " =    3.652
peak=    3.621 closest distance to " O   HOH Z 428 " =    1.121
peak=    3.619 closest distance to " O   HOH Z 146 " =    1.721
peak=    3.613 closest distance to " NH2 ARG A 269 " =    0.914
peak=    3.610 closest distance to " O   HOH Z  49 " =    1.087
peak=    3.605 closest distance to " OE1 GLU A   2 " =    2.020
peak=    3.603 closest distance to " NZ  LYS A 117 " =    3.358
peak=    3.595 closest distance to " O   GLY A 302 " =    2.389
peak=    3.595 closest distance to " NE2 GLN A  58 " =    5.682
peak=    3.590 closest distance to " O   HOH Z 356 " =    1.854
peak=    3.573 closest distance to " N   TYR A  15 " =    1.039
peak=    3.570 closest distance to " CD  GLN A 240 " =    1.772
peak=    3.567 closest distance to " CB  GLU A 128 " =    1.043
peak=    3.567 closest distance to " O   HOH Z  68 " =    2.021
peak=    3.559 closest distance to " ND2 ASN A 249 " =    0.774
peak=    3.558 closest distance to " O   HOH Z 133 " =    2.742
peak=    3.553 closest distance to " O   ASP A 124 " =    0.971
peak=    3.550 closest distance to " CG BARG A 102 " =    1.994
peak=    3.549 closest distance to " CA  ALA A  21 " =    1.016
peak=    3.544 closest distance to " O   HOH Z 214 " =    2.028
peak=    3.544 closest distance to " OD1 ASP A 200 " =    1.625
peak=    3.541 closest distance to " O   HOH Z 430 " =    1.810
peak=    3.536 closest distance to " CG1 ILE A  33 " =    1.308
peak=    3.531 closest distance to " O   HOH Z 232 " =    1.919
peak=    3.526 closest distance to " CB  SER A 276 " =    1.154
peak=    3.526 closest distance to " O   HOH Z   7 " =    3.170
peak=    3.522 closest distance to " CB  ALA A  43 " =    0.918
peak=    3.522 closest distance to " O   HOH Z 425 " =    2.069
peak=    3.522 closest distance to " CD  ARG A 269 " =    0.892
peak=    3.518 closest distance to " O   HOH Z 196 " =    1.178
peak=    3.515 closest distance to " CA  ARG A 195 " =    1.298
peak=    3.515 closest distance to " CD1 LEU A 228 " =    1.665
peak=    3.514 closest distance to " O   HOH Z 384 " =    1.546
peak=    3.512 closest distance to " N   ARG A 156 " =    1.388
peak=    3.509 closest distance to " CB  TRP A 266 " =    0.961
peak=    3.506 closest distance to " C   GLN A  73 " =    1.118
peak=    3.501 closest distance to " CE  LYS A  48 " =    1.084
peak=    3.499 closest distance to " O   HOH Z 368 " =    0.906
peak=    3.499 closest distance to " O   HOH Z 172 " =    1.802
peak=    3.497 closest distance to " CE3 TRP A 150 " =    1.091
peak=    3.493 closest distance to " OE1 GLN A  77 " =    1.308
peak=    3.492 closest distance to " O   HOH Z 352 " =    1.517
peak=    3.489 closest distance to " O   HOH Z  88 " =    3.412
peak=    3.486 closest distance to " CG  ARG A 159 " =    0.832
peak=    3.484 closest distance to " O   HOH Z 125 " =    1.860
peak=    3.478 closest distance to " O   HOH Z 353 " =    1.871
peak=    3.477 closest distance to " CA  ASN A 127 " =    1.224
peak=    3.475 closest distance to " O   HOH Z 279 " =    2.539
peak=    3.475 closest distance to " O  BHOH Z  74 " =    1.306
peak=    3.472 closest distance to " O   HOH Z   6 " =    1.836
peak=    3.472 closest distance to " O   HOH Z 193 " =    1.763
peak=    3.468 closest distance to " O   THR A 220 " =    1.721
peak=    3.468 closest distance to " CA  ALA A 295 " =    0.912
peak=    3.466 closest distance to " O   HOH Z 167 " =    1.556
peak=    3.460 closest distance to " CB  ALA A 114 " =    1.849
peak=    3.452 closest distance to " O   HOH Z 145 " =    2.328
peak=    3.450 closest distance to " CD2 LEU A 167 " =    1.071
peak=    3.448 closest distance to " N   CYS A 260 " =    1.123
peak=    3.447 closest distance to " O   HOH Z 154 " =    1.850
peak=    3.446 closest distance to " OG BSER A 210 " =    1.223
peak=    3.443 closest distance to " NZ  LYS A 117 " =    1.096
peak=    3.442 closest distance to " CA  ARG A  36 " =    1.052
peak=    3.441 closest distance to " O   HOH Z  58 " =    1.960
peak=    3.435 closest distance to " O   HOH Z  53 " =    2.257
peak=    3.433 closest distance to " O   HOH Z 211 " =    1.392
peak=    3.429 closest distance to " CA  GLY A 136 " =    1.123
peak=    3.427 closest distance to " ND2 ASN A 110 " =    1.752
peak=    3.427 closest distance to " CA  LEU A 222 " =    1.099
peak=    3.426 closest distance to " C   ASN A 209 " =    2.032
peak=    3.424 closest distance to " CG2 THR A 279 " =    1.034
peak=    3.419 closest distance to " CB  GLU A 175 " =    0.867
peak=    3.418 closest distance to " N   GLU A   2 " =    1.404
peak=    3.414 closest distance to " OD2 ASP A 286 " =    2.437
peak=    3.406 closest distance to " O   ASN A 142 " =    1.110
peak=    3.402 closest distance to " CG2 ILE A 120 " =    1.014
peak=    3.393 closest distance to " O   HOH Z 251 " =    1.713
peak=    3.384 closest distance to " O   HOH Z 423 " =    1.564
peak=    3.384 closest distance to " O   HOH Z 158 " =    1.059
peak=    3.371 closest distance to " CB  LEU A 300 " =    0.964
peak=    3.368 closest distance to " O   HOH Z  26 " =    1.680
peak=    3.367 closest distance to " CA  ALA A 160 " =    1.023
peak=    3.363 closest distance to " O   HOH Z 371 " =    2.461
peak=    3.361 closest distance to " CB  SER A 210 " =    1.014
peak=    3.355 closest distance to " CG  LYS A  76 " =    1.714
peak=    3.354 closest distance to " O   HOH Z 240 " =    1.980
peak=    3.346 closest distance to " O   HOH Z 286 " =    1.296
peak=    3.346 closest distance to " O   VAL A 153 " =    1.162
peak=    3.344 closest distance to " O   HOH Z 180 " =    2.177
peak=    3.343 closest distance to " CB  SER A  22 " =    1.032
peak=    3.330 closest distance to " NE2 GLN A  73 " =    1.476
peak=    3.330 closest distance to " CE3 TRP A  85 " =    1.108
peak=    3.324 closest distance to " O   HOH Z 342 " =    1.029
peak=    3.320 closest distance to " O   HOH Z 220 " =    1.275
peak=    3.319 closest distance to " CA  PHE A 283 " =    1.310
peak=    3.314 closest distance to " O   ASN A 301 " =    2.011
peak=    3.312 closest distance to " N   VAL A 296 " =    1.763
peak=    3.311 closest distance to " NH1AARG A 145 " =    1.236
peak=    3.311 closest distance to " O   HOH Z  40 " =    2.185
peak=    3.311 closest distance to " NE AARG A 275 " =    1.677
peak=    3.306 closest distance to " CD1 ILE A  33 " =    1.890
peak=    3.306 closest distance to " O   HOH Z 422 " =    2.550
peak=    3.304 closest distance to " O   HOH Z 272 " =    1.791
peak=    3.301 closest distance to " O   HOH Z  15 " =    1.325
peak=    3.299 closest distance to " O   HOH Z 405 " =    1.846
peak=    3.296 closest distance to " N   GLN A  73 " =    1.061
peak=    3.295 closest distance to " O   HOH Z  95 " =    1.709
peak=    3.294 closest distance to " O   HOH Z 193 " =    1.535
peak=    3.293 closest distance to " O   THR A 294 " =    1.319
peak=    3.292 closest distance to " CB  ARG A 156 " =    1.366
peak=    3.288 closest distance to " O   HOH Z 366 " =    3.036
peak=    3.286 closest distance to " CA  MET A  47 " =    1.235
peak=    3.283 closest distance to " O   HOH Z 106 " =    4.054
peak=    3.277 closest distance to " O   HOH Z 132 " =    1.086
peak=    3.275 closest distance to " CB  PHE A 225 " =    1.443
peak=    3.270 closest distance to " O   HOH Z 423 " =    1.970
peak=    3.269 closest distance to " CG BASN A 224 " =    0.914
peak=    3.264 closest distance to " OE2 GLU A  53 " =    2.066
peak=    3.264 closest distance to " CB  VAL A 202 " =    1.634
peak=    3.259 closest distance to " CA  TRP A  92 " =    1.239
peak=    3.259 closest distance to " O   ALA A 165 " =    1.391
peak=    3.258 closest distance to " O   HOH Z 201 " =    1.670
peak=    3.254 closest distance to " N   ALA A   1 " =    1.334
peak=    3.254 closest distance to " O   HOH Z 110 " =    1.408
peak=    3.253 closest distance to " CA  ARG A 159 " =    1.208
peak=    3.248 closest distance to " O   HOH Z 148 " =    1.697
peak=    3.246 closest distance to " NH1AARG A 275 " =    1.015
peak=    3.246 closest distance to " CG  GLN A  77 " =    1.105
peak=    3.244 closest distance to " CG  GLN A 205 " =    1.067
peak=    3.243 closest distance to " N   PHE A 130 " =    1.265
peak=    3.243 closest distance to " CD1 LEU A 167 " =    1.121
peak=    3.243 closest distance to " CB  ARG A  79 " =    0.897
peak=    3.242 closest distance to " CB  TRP A 274 " =    1.315
peak=    3.239 closest distance to " O   HOH Z 328 " =    1.529
peak=    3.237 closest distance to " CB  GLU A 277 " =    3.566
peak=    3.235 closest distance to " O   HOH Z 305 " =    1.859
peak=    3.235 closest distance to " CG2BVAL A  72 " =    1.230
peak=    3.229 closest distance to " OG  SER A  26 " =    1.407
peak=    3.227 closest distance to " CA  ALA A 158 " =    1.185
peak=    3.226 closest distance to " O   HOH Z  76 " =    1.266
peak=    3.223 closest distance to " CB  ASN A 215 " =    1.553
peak=    3.220 closest distance to " CB  VAL A 250 " =    1.111
peak=    3.218 closest distance to " CB  TRP A 150 " =    0.899
peak=    3.215 closest distance to " OD1 ASP A 298 " =    2.468
peak=    3.214 closest distance to " CB  ASP A 140 " =    0.974
peak=    3.211 closest distance to " CG2 ILE A  20 " =    1.743
peak=    3.210 closest distance to " NH2BARG A 190 " =    1.309
peak=    3.210 closest distance to " O   HOH Z 389 " =    1.449
peak=    3.207 closest distance to " O   HOH Z 368 " =    2.232
peak=    3.199 closest distance to " CG2 VAL A 257 " =    0.962
peak=    3.197 closest distance to " CA  ALA A  51 " =    1.183
peak=    3.197 closest distance to " O   HOH Z 246 " =    1.111
peak=    3.195 closest distance to " CD  ARG A  24 " =    1.132
peak=    3.194 closest distance to " O   HOH Z  52 " =    0.985
peak=    3.185 closest distance to " O   HOH Z 104 " =    1.424
peak=    3.185 closest distance to " O   HOH Z 379 " =    1.394
peak=    3.184 closest distance to " N   LEU A 297 " =    0.950
peak=    3.183 closest distance to " ND1 HIS A  81 " =    1.661
peak=    3.182 closest distance to " CA  SER A  12 " =    1.600
peak=    3.182 closest distance to " CB  ASN A 110 " =    0.929
peak=    3.181 closest distance to " CB  TRP A 179 " =    1.534
peak=    3.180 closest distance to " O   HOH Z 139 " =    2.780
peak=    3.178 closest distance to " CB  GLU A 277 " =    0.991
peak=    3.176 closest distance to " CB  LEU A  83 " =    0.734
peak=    3.173 closest distance to " CD2 LEU A 297 " =    0.884
peak=    3.171 closest distance to " O   HOH Z 388 " =    1.884
peak=    3.167 closest distance to " NH1 ARG A  14 " =    1.086
peak=    3.164 closest distance to " CZ  PHE A 218 " =    1.157
peak=    3.164 closest distance to " OG  SER A  62 " =    3.127
peak=    3.159 closest distance to " O   HOH Z  97 " =    1.773
peak=    3.157 closest distance to " CD BLYS A 290 " =    1.063
peak=    3.153 closest distance to " OD1 ASP A  50 " =    0.944
peak=    3.152 closest distance to " CZ3 TRP A 123 " =    1.553
peak=    3.151 closest distance to " CB  ASP A  50 " =    1.181
peak=    3.148 closest distance to " CB  ARG A 139 " =    1.335
peak=    3.146 closest distance to " CB  SER A  62 " =    1.159
peak=    3.143 closest distance to " O   HOH Z  94 " =    2.386
peak=    3.142 closest distance to " O   HOH Z 378 " =    1.218
peak=    3.141 closest distance to " O   ILE A  20 " =    1.891
peak=    3.131 closest distance to " O   HOH Z  44 " =    2.457
peak=    3.125 closest distance to " O   HOH Z 412 " =    3.189
peak=    3.124 closest distance to " N   GLN A  11 " =    1.252
peak=    3.123 closest distance to " CB  ASN A 142 " =    1.042
peak=    3.120 closest distance to " CG  GLN A 278 " =    3.938
peak=    3.118 closest distance to " N   TYR A 116 " =    1.635
peak=    3.117 closest distance to " O   HOH Z 344 " =    2.963
peak=    3.109 closest distance to " O   HOH Z 326 " =    1.927
peak=    3.108 closest distance to " O   HOH Z 331 " =    0.972
peak=    3.104 closest distance to " O   HOH Z 158 " =    3.020
peak=    3.097 closest distance to " CB  ALA A  10 " =    0.922
peak=    3.088 closest distance to " CA  ALA A 299 " =    0.944
peak=    3.088 closest distance to " O   HOH Z 323 " =    1.852
peak=    3.082 closest distance to " CE BMET A  47 " =    1.264
peak=    3.075 closest distance to " N   VAL A 125 " =    1.528
peak=    3.072 closest distance to " O   HOH Z  94 " =    1.825
peak=    3.071 closest distance to " O   HOH Z 421 " =    2.916
peak=    3.069 closest distance to " O   HOH Z 215 " =    2.144
peak=    3.057 closest distance to " O   HOH Z 217 " =    1.287
peak=    3.053 closest distance to " NH1 ARG A  56 " =    1.258
peak=    3.053 closest distance to " OH  TYR A 214 " =    1.933
peak=    3.037 closest distance to " N   SER A  97 " =    1.193
peak=    3.022 closest distance to " CZ3 TRP A  92 " =    1.161
peak=    3.010 closest distance to " O   HOH Z 371 " =    2.461

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 219         
Filter by distance & map next to the model:
   mapped sites are within: 0.611 - 5.389
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 218 from: 219
   mapped sites are within: 0.725 - 5.389

peak=   -4.796 closest distance to " CD  ARG A 138 " =    1.249
peak=   -4.779 closest distance to " CG2 VAL A 230 " =    0.814
peak=   -4.675 closest distance to " O   PRO A 198 " =    1.159
peak=   -4.381 closest distance to " O   HOH Z 163 " =    1.677
peak=   -4.375 closest distance to " O   HOH Z 242 " =    1.446
peak=   -4.367 closest distance to " OG BSER A 134 " =    1.672
peak=   -4.253 closest distance to " OG1 THR A 157 " =    1.673
peak=   -4.244 closest distance to " CB  VAL A 230 " =    1.044
peak=   -4.243 closest distance to " CD  ARG A  14 " =    3.016
peak=   -4.169 closest distance to " O   ASP A 191 " =    1.895
peak=   -4.132 closest distance to " CG1 VAL A 296 " =    0.799
peak=   -4.078 closest distance to " CB  ASP A  27 " =    2.493
peak=   -4.002 closest distance to " CB  PHE A 130 " =    1.150
peak=   -3.958 closest distance to " CG  MET A 105 " =    0.922
peak=   -3.956 closest distance to " OE1 GLU A 277 " =    2.419
peak=   -3.945 closest distance to " O   HOH Z 385 " =    0.949
peak=   -3.929 closest distance to " O   HOH Z 268 " =    0.836
peak=   -3.895 closest distance to " CG  PHE A  59 " =    1.737
peak=   -3.893 closest distance to " CD1 TRP A 179 " =    1.157
peak=   -3.837 closest distance to " O   ALA A  84 " =    1.662
peak=   -3.819 closest distance to " O   HOH Z  39 " =    0.788
peak=   -3.814 closest distance to " O   HOH Z 313 " =    0.900
peak=   -3.804 closest distance to " OG  SER A  97 " =    2.261
peak=   -3.792 closest distance to " O   HOH Z  24 " =    1.189
peak=   -3.790 closest distance to " O   HOH Z 268 " =    0.748
peak=   -3.785 closest distance to " C   VAL A  72 " =    0.862
peak=   -3.775 closest distance to " O   HOH Z 275 " =    1.689
peak=   -3.775 closest distance to " CG  ARG A 219 " =    2.364
peak=   -3.738 closest distance to " O   HOH Z 300 " =    0.959
peak=   -3.738 closest distance to " O   HOH Z 415 " =    0.941
peak=   -3.731 closest distance to " O   HOH Z 102 " =    1.782
peak=   -3.705 closest distance to " O   HOH Z 131 " =    3.548
peak=   -3.704 closest distance to " O   HOH Z 111 " =    1.237
peak=   -3.697 closest distance to " CD2 LEU A   5 " =    0.909
peak=   -3.682 closest distance to " CB  ALA A 114 " =    2.506
peak=   -3.632 closest distance to " O   THR A 178 " =    0.925
peak=   -3.628 closest distance to " O   HOH Z 186 " =    1.390
peak=   -3.628 closest distance to " CB  ALA A 248 " =    2.050
peak=   -3.625 closest distance to " O   HOH Z 216 " =    1.706
peak=   -3.625 closest distance to " CG2AVAL A  41 " =    2.718
peak=   -3.624 closest distance to " O   SER A  22 " =    2.683
peak=   -3.612 closest distance to " O   GLN A  11 " =    1.547
peak=   -3.610 closest distance to " O   ARG A 145 " =    1.265
peak=   -3.608 closest distance to " O   ALA A  51 " =    1.279
peak=   -3.606 closest distance to " CA  GLY A  35 " =    1.900
peak=   -3.599 closest distance to " CA  GLY A 203 " =    2.511
peak=   -3.593 closest distance to " O   HOH Z 286 " =    1.535
peak=   -3.582 closest distance to " O   HOH Z 300 " =    2.365
peak=   -3.582 closest distance to " CB  TYR A  68 " =    1.186
peak=   -3.582 closest distance to " O   HOH Z 352 " =    1.693
peak=   -3.581 closest distance to " O   HOH Z 231 " =    0.754
peak=   -3.580 closest distance to " CB  GLN A  55 " =    1.319
peak=   -3.579 closest distance to " CB  ALA A 291 " =    1.980
peak=   -3.566 closest distance to " O   HOH Z 111 " =    1.519
peak=   -3.563 closest distance to " O   HOH Z 359 " =    1.672
peak=   -3.559 closest distance to " O   HOH Z 103 " =    0.725
peak=   -3.543 closest distance to " CG  PRO A 163 " =    2.483
peak=   -3.542 closest distance to " O   ALA A  10 " =    1.610
peak=   -3.540 closest distance to " CD1 LEU A 222 " =    2.414
peak=   -3.530 closest distance to " O   HOH Z 185 " =    2.174
peak=   -3.521 closest distance to " O   HOH Z 377 " =    1.317
peak=   -3.518 closest distance to " OH  TYR A 214 " =    1.072
peak=   -3.516 closest distance to " N   PRO A 163 " =    1.362
peak=   -3.516 closest distance to " CD2 TYR A 116 " =    2.191
peak=   -3.515 closest distance to " O   GLY A 203 " =    2.547
peak=   -3.497 closest distance to " CA  GLY A 133 " =    2.009
peak=   -3.490 closest distance to " O   HOH Z 298 " =    2.582
peak=   -3.489 closest distance to " NE2 GLN A 223 " =    1.448
peak=   -3.475 closest distance to " CE2 TYR A  30 " =    2.527
peak=   -3.473 closest distance to " CG  ASP A  50 " =    1.083
peak=   -3.461 closest distance to " OD2 ASP A 171 " =    2.152
peak=   -3.460 closest distance to " O   HOH Z  52 " =    0.931
peak=   -3.459 closest distance to " CD2 TYR A 293 " =    1.716
peak=   -3.449 closest distance to " N   VAL A  72 " =    2.051
peak=   -3.443 closest distance to " O   HOH Z 211 " =    1.239
peak=   -3.441 closest distance to " CA  HIS A  86 " =    2.132
peak=   -3.438 closest distance to " OG  SER A  87 " =    1.546
peak=   -3.438 closest distance to " CG BLYS A 290 " =    0.928
peak=   -3.434 closest distance to " O   TRP A 179 " =    1.739
peak=   -3.431 closest distance to " N   ALA A  43 " =    2.716
peak=   -3.430 closest distance to " O   HOH Z  77 " =    1.824
peak=   -3.430 closest distance to " O   HOH Z 189 " =    3.355
peak=   -3.424 closest distance to " O   HOH Z 174 " =    3.089
peak=   -3.423 closest distance to " CB  PRO A 243 " =    2.609
peak=   -3.421 closest distance to " OD2 ASP A 272 " =    1.507
peak=   -3.417 closest distance to " O   ALA A 226 " =    1.424
peak=   -3.417 closest distance to " ND2 ASN A 209 " =    1.774
peak=   -3.417 closest distance to " O   HOH Z  28 " =    1.207
peak=   -3.412 closest distance to " O   HOH Z 389 " =    2.384
peak=   -3.403 closest distance to " CB  SER A 276 " =    1.557
peak=   -3.402 closest distance to " NE2 GLN A  11 " =    1.316
peak=   -3.385 closest distance to " O   PHE A 218 " =    1.567
peak=   -3.381 closest distance to " CD  LYS A 166 " =    2.492
peak=   -3.379 closest distance to " CD1 LEU A 297 " =    2.254
peak=   -3.373 closest distance to " CB  PHE A 208 " =    2.123
peak=   -3.372 closest distance to " O   HOH Z  11 " =    2.024
peak=   -3.368 closest distance to " CD  LYS A 289 " =    2.217
peak=   -3.357 closest distance to " O   HOH Z 136 " =    2.903
peak=   -3.352 closest distance to " O   ILE A  49 " =    1.581
peak=   -3.351 closest distance to " O   HOH Z 359 " =    3.452
peak=   -3.351 closest distance to " CA  GLY A  98 " =    1.831
peak=   -3.349 closest distance to " OE2 GLU A 152 " =    1.069
peak=   -3.348 closest distance to " O   HOH Z 376 " =    2.382
peak=   -3.346 closest distance to " CD  ARG A 139 " =    1.656
peak=   -3.343 closest distance to " O   HOH Z 132 " =    1.099
peak=   -3.339 closest distance to " O   HOH Z 428 " =    1.488
peak=   -3.336 closest distance to " O   GLY A  80 " =    2.484
peak=   -3.335 closest distance to " CA  GLY A  57 " =    2.175
peak=   -3.333 closest distance to " O   HOH Z 380 " =    4.741
peak=   -3.332 closest distance to " O   HOH Z 395 " =    1.060
peak=   -3.327 closest distance to " O   HOH Z  95 " =    1.681
peak=   -3.327 closest distance to " O   HOH Z 308 " =    1.531
peak=   -3.314 closest distance to " OD1 ASP A 107 " =    1.066
peak=   -3.313 closest distance to " O   HOH Z 414 " =    1.988
peak=   -3.311 closest distance to " NH2BARG A 102 " =    1.145
peak=   -3.297 closest distance to " O   HOH Z 353 " =    1.197
peak=   -3.294 closest distance to " CA  GLY A 302 " =    3.302
peak=   -3.293 closest distance to " OD1 ASN A 249 " =    1.664
peak=   -3.293 closest distance to " CB  ASN A 301 " =    1.702
peak=   -3.286 closest distance to " CG  GLU A 277 " =    1.194
peak=   -3.284 closest distance to " OG  SER A  63 " =    1.447
peak=   -3.282 closest distance to " C   GLU A  44 " =    1.834
peak=   -3.280 closest distance to " CG  TRP A 266 " =    1.852
peak=   -3.279 closest distance to " N   LEU A 282 " =    2.337
peak=   -3.277 closest distance to " O   HOH Z 387 " =    1.277
peak=   -3.276 closest distance to " O   PRO A 163 " =    1.841
peak=   -3.274 closest distance to " CA  GLY A  57 " =    2.156
peak=   -3.273 closest distance to " O   LYS A  76 " =    1.214
peak=   -3.272 closest distance to " O   HOH Z 368 " =    1.027
peak=   -3.270 closest distance to " O   HOH Z 275 " =    1.859
peak=   -3.270 closest distance to " OG ASER A 134 " =    1.054
peak=   -3.269 closest distance to " O   HOH Z 350 " =    2.162
peak=   -3.264 closest distance to " CB  ALA A  10 " =    2.131
peak=   -3.262 closest distance to " O   HOH Z 298 " =    0.925
peak=   -3.260 closest distance to " O   HOH Z  16 " =    1.332
peak=   -3.255 closest distance to " C   PHE A 155 " =    0.755
peak=   -3.252 closest distance to " O   HOH Z 231 " =    1.887
peak=   -3.248 closest distance to " O   HOH Z 351 " =    1.561
peak=   -3.244 closest distance to " O   HOH Z 385 " =    2.263
peak=   -3.243 closest distance to " NH1 ARG A 195 " =    2.276
peak=   -3.242 closest distance to " NE2 GLN A  58 " =    2.766
peak=   -3.242 closest distance to " O   HOH Z  76 " =    1.071
peak=   -3.236 closest distance to " CG  ARG A 138 " =    1.122
peak=   -3.226 closest distance to " CD2 LEU A 237 " =    2.239
peak=   -3.220 closest distance to " CB  ASN A  45 " =    2.082
peak=   -3.220 closest distance to " O   HOH Z 200 " =    3.525
peak=   -3.206 closest distance to " O   HOH Z 390 " =    1.053
peak=   -3.205 closest distance to " OG  SER A  26 " =    0.949
peak=   -3.204 closest distance to " CG2 THR A  31 " =    2.401
peak=   -3.203 closest distance to " O   HOH Z 198 " =    2.353
peak=   -3.201 closest distance to " C   SER A 206 " =    1.180
peak=   -3.197 closest distance to " NH2AARG A 275 " =    5.389
peak=   -3.195 closest distance to " OD2 ASP A  50 " =    1.677
peak=   -3.192 closest distance to " C   ILE A 239 " =    1.797
peak=   -3.191 closest distance to " O   HOH Z 337 " =    1.404
peak=   -3.190 closest distance to " O   HOH Z 276 " =    1.524
peak=   -3.187 closest distance to " O   HOH Z  52 " =    2.019
peak=   -3.184 closest distance to " CB  ALA A  43 " =    2.508
peak=   -3.181 closest distance to " C   GLU A 236 " =    1.024
peak=   -3.180 closest distance to " ND2 ASN A 285 " =    2.241
peak=   -3.175 closest distance to " O   HOH Z 165 " =    2.261
peak=   -3.175 closest distance to " NE2 GLN A  55 " =    0.990
peak=   -3.172 closest distance to " O   HOH Z 238 " =    0.992
peak=   -3.172 closest distance to " O   ALA A   1 " =    1.224
peak=   -3.170 closest distance to " O   HOH Z 374 " =    1.969
peak=   -3.170 closest distance to " O   HOH Z 347 " =    1.050
peak=   -3.169 closest distance to " OG  SER A  32 " =    1.548
peak=   -3.168 closest distance to " CZ  TYR A 169 " =    2.026
peak=   -3.168 closest distance to " CB  ALA A   9 " =    2.492
peak=   -3.163 closest distance to " O   HOH Z 411 " =    4.930
peak=   -3.160 closest distance to " O   HOH Z 209 " =    2.104
peak=   -3.159 closest distance to " ND2 ASN A 249 " =    2.450
peak=   -3.153 closest distance to " O   HOH Z 140 " =    1.551
peak=   -3.153 closest distance to " CB  ASN A  39 " =    2.353
peak=   -3.152 closest distance to " O   HOH Z 257 " =    1.217
peak=   -3.150 closest distance to " O   HOH Z  60 " =    1.715
peak=   -3.147 closest distance to " CB  VAL A 125 " =    1.826
peak=   -3.145 closest distance to " N   GLN A  58 " =    1.191
peak=   -3.145 closest distance to " CG  MET A  40 " =    2.267
peak=   -3.144 closest distance to " C   GLU A   2 " =    1.971
peak=   -3.140 closest distance to " O   HOH Z  68 " =    1.365
peak=   -3.139 closest distance to " OG1 THR A 178 " =    1.245
peak=   -3.138 closest distance to " NE1 TRP A 177 " =    1.755
peak=   -3.132 closest distance to " O   LYS A  76 " =    1.376
peak=   -3.132 closest distance to " O   ILE A 106 " =    2.105
peak=   -3.128 closest distance to " CD1 LEU A   5 " =    2.436
peak=   -3.128 closest distance to " N   ASP A 270 " =    1.460
peak=   -3.120 closest distance to " N   GLN A  11 " =    0.996
peak=   -3.119 closest distance to " CD1 PHE A 218 " =    1.197
peak=   -3.118 closest distance to " CG2 ILE A 151 " =    2.431
peak=   -3.117 closest distance to " O   ASP A  27 " =    1.885
peak=   -3.114 closest distance to " O   HOH Z 177 " =    2.432
peak=   -3.111 closest distance to " O   HOH Z 429 " =    1.449
peak=   -3.107 closest distance to " N   VAL A 189 " =    1.714
peak=   -3.100 closest distance to " O   GLN A 194 " =    1.368
peak=   -3.098 closest distance to " CD1 TRP A 274 " =    1.060
peak=   -3.097 closest distance to " O   VAL A  72 " =    0.918
peak=   -3.096 closest distance to " N   ARG A 138 " =    1.661
peak=   -3.094 closest distance to " O   HOH Z 188 " =    0.938
peak=   -3.093 closest distance to " O   PHE A 155 " =    1.978
peak=   -3.093 closest distance to " CZ3 TRP A 123 " =    1.711
peak=   -3.092 closest distance to " OG  SER A  62 " =    4.150
peak=   -3.091 closest distance to " O   HOH Z  69 " =    2.060
peak=   -3.090 closest distance to " O   HOH Z  14 " =    2.014
peak=   -3.090 closest distance to " CG  LEU A   5 " =    0.951
peak=   -3.085 closest distance to " C   LEU A 222 " =    1.487
peak=   -3.085 closest distance to " O   HOH Z 135 " =    1.647
peak=   -3.084 closest distance to " O   HOH Z 235 " =    1.102
peak=   -3.083 closest distance to " O   HOH Z 105 " =    2.067
peak=   -3.082 closest distance to " O   HOH Z 372 " =    2.504
peak=   -3.078 closest distance to " O   LEU A 222 " =    1.480
peak=   -3.078 closest distance to " OG  SER A 245 " =    1.503
peak=   -3.064 closest distance to " O   LEU A 101 " =    1.495
peak=   -3.039 closest distance to " O   HOH Z 414 " =    1.868
peak=   -3.022 closest distance to " C   HIS A 108 " =    1.323
peak=   -3.017 closest distance to " CA  LEU A 143 " =    0.941
peak=   -3.016 closest distance to " O   HOH Z 134 " =    3.849
peak=   -3.012 closest distance to " CG  MET A 185 " =    2.765

================= 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    :  0.4980 0.4901   6.302335e+00   6.287083e+00
   1_bss:  0.4894 0.4774   6.297944e+00   6.281612e+00
   1_xyz:  0.4216 0.4450   6.228128e+00   6.257204e+00
   1_adp:  0.3842 0.4489   6.186579e+00   6.255652e+00
   1_occ:  0.3841 0.4487   6.186206e+00   6.256088e+00
   2_bss:  0.3825 0.4444   6.187391e+00   6.255339e+00
   2_xyz:  0.3241 0.4063   6.064525e+00   6.193522e+00
   2_adp:  0.3051 0.3929   6.031281e+00   6.172019e+00
   2_occ:  0.3049 0.3926   6.030944e+00   6.171968e+00
   3_bss:  0.3044 0.3895   6.029494e+00   6.169369e+00
   3_xyz:  0.2583 0.3260   5.876172e+00   6.038635e+00
   3_adp:  0.2371 0.3100   5.811936e+00   5.995940e+00
   3_occ:  0.2366 0.3097   5.810868e+00   5.995507e+00
   4_bss:  0.2357 0.3102   5.808814e+00   5.994743e+00
   4_xyz:  0.1952 0.2582   5.636438e+00   5.842964e+00
   4_adp:  0.1811 0.2421   5.572254e+00   5.787347e+00
   4_occ:  0.1810 0.2419   5.571478e+00   5.786176e+00
   5_bss:  0.1811 0.2420   5.571045e+00   5.785648e+00
   5_xyz:  0.1480 0.2062   5.402345e+00   5.645040e+00
   5_adp:  0.1389 0.1938   5.345052e+00   5.585493e+00
   5_occ:  0.1388 0.1937   5.344553e+00   5.585033e+00
   5_bss:  0.1393 0.1929   5.342335e+00   5.581678e+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:  0.380  20.000   6.314   9.237   8.299   0.000   0.000   0.000
   1_xyz:  0.380  20.000   6.314   9.237   8.299   0.000   0.000   0.000
   1_adp:  0.380  20.000   6.314   9.237   8.299   0.000   0.000   0.000
   1_occ:  0.380  20.000   6.314   9.237   8.299   0.000   0.000   0.000
   2_bss:  0.366  47.302   3.455   5.468   4.789   0.000   0.000   0.000
   2_xyz:  0.366  47.302   3.455   5.468   4.789   0.000   0.000   0.000
   2_adp:  0.366  47.302   3.455   5.468   4.789   0.000   0.000   0.000
   2_occ:  0.366  47.302   3.455   5.468   4.789   0.000   0.000   0.000
   3_bss:  0.344  47.302   2.551   3.035   3.564   0.000   0.000   0.000
   3_xyz:  0.344  47.302   2.551   3.035   3.564   0.000   0.000   0.000
   3_adp:  0.344  47.302   2.551   3.035   3.564   0.000   0.000   0.000
   3_occ:  0.344  47.302   2.551   3.035   3.564   0.000   0.000   0.000
   4_bss:  0.324  47.302   1.442   1.646   2.737   0.000   0.000   0.000
   4_xyz:  0.324  47.302   1.442   1.646   2.737   0.000   0.000   0.000
   4_adp:  0.324  47.302   1.442   1.646   2.737   0.000   0.000   0.000
   4_occ:  0.324  47.302   1.442   1.646   2.737   0.000   0.000   0.000
   5_bss:  0.328  52.976   1.123   0.831   2.544   0.000   0.000   0.000
   5_xyz:  0.328  52.976   1.123   0.831   2.544   0.000   0.000   0.000
   5_adp:  0.328  52.976   1.123   0.831   2.544   0.000   0.000   0.000
   5_occ:  0.328  52.976   1.123   0.831   2.544   0.000   0.000   0.000
   5_bss:  0.317  50.249  -0.356  -0.753   1.109   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  61.760 0.3709  0.4488    78176.862
   1_bss:  60.783 0.3831  0.5842    76553.409
   1_xyz:  55.120 0.4551  0.6773    65838.648
   1_adp:  54.739 0.4596  0.7442    65332.758
   1_occ:  54.773 0.4592  0.7432    65526.927
   2_bss:  54.473 0.4629  0.6696    64998.756
   2_xyz:  47.134 0.5543  0.8000    49999.458
   2_adp:  44.288 0.5901  0.8441    46198.501
   2_occ:  44.294 0.5900  0.8436    46142.819
   3_bss:  43.991 0.5934  0.8038    45448.286
   3_xyz:  34.641 0.7047  0.9262    29920.223
   3_adp:  31.823 0.7374  0.9535    26259.887
   3_occ:  31.809 0.7375  0.9532    26196.895
   4_bss:  31.743 0.7382  0.9168    26112.708
   4_xyz:  26.061 0.7992  0.9642    17459.588
   4_adp:  23.883 0.8225  0.9700    15216.355
   4_occ:  23.844 0.8228  0.9696    15143.647
   5_bss:  23.806 0.8231  0.9549    15100.866
   5_xyz:  20.091 0.8602  0.9770    11025.826
   5_adp:  18.509 0.8758  0.9748     9849.394
   5_occ:  18.498 0.8759  0.9746     9829.015
   5_bss:  18.410 0.8765  0.9689     9697.492
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3524e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3524e+01
   1_xyz:   1.723  0.014  0.107 18.490  0.006  4.105   1.5003e-01
   1_adp:   1.723  0.014  0.107 18.490  0.006  4.105   1.5003e-01
   1_occ:   1.723  0.014  0.107 18.490  0.006  4.105   1.5003e-01
   2_bss:   1.723  0.014  0.107 18.490  0.006  4.105   1.5003e-01
   2_xyz:   1.422  0.011  0.096 17.289  0.006  4.105   1.2368e-01
   2_adp:   1.422  0.011  0.096 17.289  0.006  4.105   1.2368e-01
   2_occ:   1.422  0.011  0.096 17.289  0.006  4.105   1.2368e-01
   3_bss:   1.422  0.011  0.096 17.289  0.006  4.105   1.2368e-01
   3_xyz:   1.139  0.008  0.082 15.998  0.004  4.122   7.7863e-02
   3_adp:   1.139  0.008  0.082 15.998  0.004  4.122   7.7863e-02
   3_occ:   1.139  0.008  0.082 15.998  0.004  4.122   7.7863e-02
   4_bss:   1.139  0.008  0.082 15.998  0.004  4.122   7.7863e-02
   4_xyz:   0.979  0.007  0.070 15.341  0.004  4.107   6.1771e-02
   4_adp:   0.979  0.007  0.070 15.341  0.004  4.107   6.1771e-02
   4_occ:   0.979  0.007  0.070 15.341  0.004  4.107   6.1771e-02
   5_bss:   0.979  0.007  0.070 15.341  0.004  4.107   6.1771e-02
   5_xyz:   1.053  0.007  0.074 15.550  0.004  4.114   6.7717e-02
   5_adp:   1.053  0.007  0.074 15.550  0.004  4.114   6.7717e-02
   5_occ:   1.053  0.007  0.074 15.550  0.004  4.114   6.7717e-02
   5_bss:   1.053  0.007  0.074 15.550  0.004  4.114   6.7717e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9351e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9351e+00
   1_xyz:  13.256  0.195  0.417 87.704  0.033  2.111   1.0183e-01
   1_adp:  13.256  0.195  0.417 87.704  0.033  2.111   1.0183e-01
   1_occ:  13.256  0.195  0.417 87.704  0.033  2.111   1.0183e-01
   2_bss:  13.256  0.195  0.417 87.704  0.033  2.111   1.0183e-01
   2_xyz:   8.930  0.087  0.329 86.207  0.047  1.867   7.7622e-02
   2_adp:   8.930  0.087  0.329 86.207  0.047  1.867   7.7622e-02
   2_occ:   8.930  0.087  0.329 86.207  0.047  1.867   7.7622e-02
   3_bss:   8.930  0.087  0.329 86.207  0.047  1.867   7.7622e-02
   3_xyz:   7.497  0.040  0.311 88.777  0.027  2.195   6.9539e-02
   3_adp:   7.497  0.040  0.311 88.777  0.027  2.195   6.9539e-02
   3_occ:   7.497  0.040  0.311 88.777  0.027  2.195   6.9539e-02
   4_bss:   7.497  0.040  0.311 88.777  0.027  2.195   6.9539e-02
   4_xyz:   7.182  0.046  0.212 74.150  0.033  2.291   6.4273e-02
   4_adp:   7.182  0.046  0.212 74.150  0.033  2.291   6.4273e-02
   4_occ:   7.182  0.046  0.212 74.150  0.033  2.291   6.4273e-02
   5_bss:   7.182  0.046  0.212 74.150  0.033  2.291   6.4273e-02
   5_xyz:   7.316  0.053  0.258 81.010  0.032  2.365   9.1154e-02
   5_adp:   7.316  0.053  0.258 81.010  0.032  2.365   9.1154e-02
   5_occ:   7.316  0.053  0.258 81.010  0.032  2.365   9.1154e-02
   5_bss:   7.316  0.053  0.258 81.010  0.032  2.365   9.1154e-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:  79.12   0.00  14.93  79.12   0.00  13.51  76.49   0.00  22.62
   1_occ:  79.12   0.00  14.93  79.12   0.00  13.51  76.49   0.00  22.62
   2_bss:  79.12   0.00  14.93  79.12   0.00  13.51  76.49   0.00  22.62
   2_xyz:  79.12   0.00  14.93  79.12   0.00  13.51  76.49   0.00  22.62
   2_adp:  71.97   0.00  14.30  65.04   0.00  12.03  71.97   0.00  26.61
   2_occ:  71.97   0.00  14.30  65.04   0.00  12.03  71.97   0.00  26.61
   3_bss:  71.97   0.00  14.30  65.04   0.00  12.03  71.97   0.00  26.61
   3_xyz:  71.97   0.00  14.30  65.04   0.00  12.03  71.97   0.00  26.61
   3_adp:  84.03   0.00  15.23  74.49   0.00  11.58  84.03   0.00  35.09
   3_occ:  84.03   0.00  15.23  74.49   0.00  11.58  84.03   0.00  35.09
   4_bss:  84.03   0.00  15.23  74.49   0.00  11.58  84.03   0.00  35.09
   4_xyz:  84.03   0.00  15.23  74.49   0.00  11.58  84.03   0.00  35.09
   4_adp:  98.68   0.00  15.71  98.68   0.00  10.86  95.20   2.77  42.14
   4_occ:  98.68   0.00  15.71  98.68   0.00  10.86  95.20   2.77  42.14
   5_bss:  98.68   0.00  15.71  98.68   0.00  10.86  95.20   2.77  42.14
   5_xyz:  98.68   0.00  15.71  98.68   0.00  10.86  95.20   2.77  42.14
   5_adp:  99.96   0.00  15.11  99.96   0.00  10.13  94.91   3.20  42.23
   5_occ:  99.96   0.00  15.11  99.96   0.00  10.13  94.91   3.20  42.23
   5_bss: 101.30   1.34  16.45 101.30   1.34  11.47  96.25   4.54  43.57
------------------------------------------------------------------------
 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:    1.289    0.021    0.413
   1_adp:    1.289    0.021    0.413
   1_occ:    1.289    0.021    0.413
   2_bss:    1.289    0.021    0.413
   2_xyz:    1.556    0.064    0.610
   2_adp:    1.556    0.064    0.610
   2_occ:    1.556    0.064    0.610
   3_bss:    1.556    0.064    0.610
   3_xyz:    1.726    0.046    0.722
   3_adp:    1.726    0.046    0.722
   3_occ:    1.726    0.046    0.722
   4_bss:    1.726    0.046    0.722
   4_xyz:    1.939    0.041    0.800
   4_adp:    1.939    0.041    0.800
   4_occ:    1.939    0.041    0.800
   5_bss:    1.939    0.041    0.800
   5_xyz:    2.051    0.067    0.871
   5_adp:    2.051    0.067    0.871
   5_occ:    2.051    0.067    0.871
   5_bss:    2.051    0.067    0.871
------------------------------------------------------------------------

CPU time actual refinement: 305.29


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/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_733/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_733/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 305.17 
  Macro-tasks:
    bulk solvent and scale       = 35.29  
    individual site refinement   = 133.21 
    weights calculation          = 28.05  
    collect and process          = 5.37   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 202.03 
  Micro-tasks:
    mask                            = 2.58   
    f_calc                          = 97.17  
    alpha_beta                      = 6.71   
    target                          = 0.95   
    gradients_wrt_atomic_parameters = 106.54 
    fmodel                         = 6.28   
    r_factors                      = 0.18   
    phase_errors                   = 8.25   
    foms                           = 0.29   
    TOTAL for micro-tasks          = 228.95 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.270 micro seconds
Total CPU time: 5.28 minutes
from_scatterers_fft:    640 calls, 96.80 s
gradients_fft:          585 calls, 95.03 s

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

# Date 2008-01-16 Time 02:17:12 PST -0800 (1200478632.60 s)
Start R-work = 0.4980, R-free = 0.4901 (no bulk solvent and anisotropic scale)
Final R-work = 0.1544, R-free = 0.2072 (no bulk solvent and anisotropic scale)

Start R-work = 0.4894, R-free = 0.4774
Final R-work = 0.1393, R-free = 0.1929