# Date 2008-01-16 Time 00:39:43 PST -0800 (1200472783.19 s)
#phil __OFF__

Command line arguments: "../111.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 4145
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 111

-------------------------------------------------------------------------------
  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: (68.4938, 48.1033, 84.6622, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.25, per 1000 atoms: 1.15


================================== 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: (68.4938, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9947 1.95067
Completeness in resolution range: 0.935706
Completeness with d_max=infinity: 0.932898

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9947
                             d_min =   1.9507

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: (68.4938, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9947 1.95067
Completeness in resolution range: 0.935706
Completeness with d_max=infinity: 0.932898

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9952 -  4.1752 [2200/2229]  1978   222  10.1%
  bin  2:  4.1752 -  3.3259 [2116/2139]  1906   210   9.9%
  bin  3:  3.3259 -  2.9089 [2072/2097]  1868   204   9.8%
  bin  4:  2.9089 -  2.6446 [2048/2081]  1845   203   9.9%
  bin  5:  2.6446 -  2.4559 [2059/2086]  1846   213  10.3%
  bin  6:  2.4559 -  2.3116 [2047/2075]  1851   196   9.6%
  bin  7:  2.3116 -  2.1962 [2025/2061]  1817   208  10.3%
  bin  8:  2.1962 -  2.1009 [2015/2057]  1821   194   9.6%
  bin  9:  2.1009 -  2.0202 [1954/2063]  1757   197  10.1%
  bin 10:  2.0202 -  1.9507 [1053/2047]   941   112  10.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        0.96 -     1.74: 13
        1.74 -     2.53: 104
        2.53 -     3.32: 3926
        3.32 -     4.11: 9532
        4.11 -     4.90: 15169
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  18 " - " O   HOH Z 102 "  0.955 3.040 -x+1,y+1/2,-z+1/2
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.075 3.040 -x+1/2,-y+1,z+1/2
  " C   GLY A  91 " - " O   HOH Z 401 "  1.271 3.270 -x+1,y-1/2,-z+1/2
  " O   HOH Z  69 " - " O   HOH Z 357 "  1.387 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 183 " - " O   HOH Z  52 "  1.535 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28739 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_111/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/model_refine_001.geo

CPU time processing inputs: 9.31


============================ 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 = 68.49375 48.10325 84.6622 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5303   r_free= 0.5231   ksol= 0.00   Bsol= 0.00   scale= 0.762    |
|                                                                             |
| 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:   1.03 A                  |
| x-ray target function (ml) for work reflections: 6.318968                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6574 0.99   1429  159 0.4564 0.4533      6.6978      6.7348|
|  2:  4.6574 -  3.7152 0.99   1368  152 0.4838 0.4718      6.8994      6.8979|
|  3:  3.7152 -  3.2510 0.99   1356  149 0.5152 0.4932      6.7485      6.7847|
|  4:  3.2510 -  2.9563 0.98   1326  147 0.5235 0.4915      6.5585      6.5122|
|  5:  2.9563 -  2.7458 0.99   1331  151 0.5679 0.5646      6.4027      6.4041|
|  6:  2.7458 -  2.5847 0.99   1317  146 0.5522 0.5320      6.2978      6.1936|
|  7:  2.5847 -  2.4559 0.98   1316  148 0.5658 0.5469      6.2734      6.2302|
|  8:  2.4559 -  2.3494 0.98   1323  135 0.5458 0.5595      6.1818      6.1999|
|  9:  2.3494 -  2.2593 0.98   1299  147 0.5741 0.5624      6.1331      6.1476|
| 10:  2.2593 -  2.1816 0.99   1316  144 0.5655 0.6001      6.1189      6.1491|
| 11:  2.1816 -  2.1135 0.98   1303  151 0.5428 0.5699      6.0227      6.0513|
| 12:  2.1135 -  2.0533 0.97   1267  145 0.5400 0.5362      5.9633      5.9869|
| 13:  2.0533 -  1.9993 0.86   1141  122 0.5634 0.5607      5.8903      5.8724|
| 14:  1.9993 -  1.9507 0.41    538   63 0.5818 0.4405      5.8594      5.6903|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9952 -  4.6574  1429   159  0.57  45.73   0.77     0.59     112208.64|
|  2:  4.6574 -  3.7152  1368   152  0.57  45.80   0.83     0.64     157380.44|
|  3:  3.7152 -  3.2510  1356   149  0.46  55.41   0.81     0.59     161070.19|
|  4:  3.2510 -  2.9563  1326   147  0.38  61.66   0.77     0.48     129403.78|
|  5:  2.9563 -  2.7458  1331   151  0.26  70.66   0.70     0.34     104352.74|
|  6:  2.7458 -  2.5847  1317   146  0.21  74.11   0.69     0.25      86493.19|
|  7:  2.5847 -  2.4559  1316   148  0.16  78.00   0.70     0.19      78451.16|
|  8:  2.4559 -  2.3494  1323   135  0.16  77.75   0.71     0.20      71961.99|
|  9:  2.3494 -  2.2593  1299   147  0.15  78.57   0.70     0.20      66933.79|
| 10:  2.2593 -  2.1816  1316   144  0.14  79.48   0.75     0.18      60393.20|
| 11:  2.1816 -  2.1135  1303   151  0.11  81.60   0.75     0.15      55801.86|
| 12:  2.1135 -  2.0533  1267   145  0.11  82.17   0.74     0.14      52986.14|
| 13:  2.0533 -  1.9993  1141   122  0.14  79.36   0.73     0.20      43967.37|
| 14:  1.9993 -  1.9507   538    63  0.26  70.82   0.69     0.30      30756.73|
|alpha:            min =        0.14 max =            0.64 mean =         0.32|
|beta:             min =    30756.73 max =       161070.19 mean =     90180.22|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           90.00 mean =        69.64|
|phase err.(test): min =        0.00 max =           90.00 mean =        69.79|
|-----------------------------------------------------------------------------|

============================== 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 = 37.529033             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.020   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.956393              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 85.005   (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 |  0.883 -  1.285:        8 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.285 -  1.687:       11 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.687 -  2.088:       71 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.088 -  2.490:      432 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.490 -  2.892:     1220 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.892 -  3.293:     2376 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.293 -  3.695:     3965 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.695 -  4.097:     5295 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.097 -  4.498:     7025 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.498 -  4.900:     8375 |
|-----------------------------------------------------------------------------|
|-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 |       53.170 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.085    4.900  0.883 |       3.609 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    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 = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5332   r_free= 0.5259   ksol= 0.00   Bsol= 0.00   scale= 0.734    |
|                                                                             |
| 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:   1.08 A                  |
| x-ray target function (ml) for work reflections: 6.319134                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5250   r_free= 0.5154   ksol= 0.35   Bsol= 20.00   scale= 0.915   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.32,9.43,6.16,0.00,0.00,0.00); trace/3= 6.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.08 A                  |
| x-ray target function (ml) for work reflections: 6.317259                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 32.045865             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.460   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.633028              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.375   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5250      final r-factor (work) = 0.4732          |
| start r-factor (free) = 0.5154      final r-factor (free) = 0.4929          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 154.3814 = 32.05 * 0.50 * 6.3166 + 1.00 * 53.1702                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 100.7976 = 32.05 * 0.50 * 6.2778 + 1.00 * 0.2092                            |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4732      final r-factor (work) = 0.4397          |
| start r-factor (free) = 0.4929      final r-factor (free) = 0.4936          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.5439 = 2.63 * 1.00 * 6.2778 + 1.00 * 0.0143                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.0140 = 2.63 * 1.00 * 6.0735 + 1.00 * 0.0223                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.78  16.80    None  None   None       |
|    all(noH): 2823   0      0.00    110.78  16.80    None  None   None       |
|    Sol.    : 438    0      0.00    110.78  23.50    None  None   None       |
|    Mac.    : 2385   0      0.00    94.94   15.57    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.078: 1215   |   5:    55.392 -  66.470:   30        |
|      1:    11.078 -  22.157:  861   |   6:    66.470 -  77.548:   18        |
|      2:    22.157 -  33.235:  411   |   7:    77.548 -  88.627:    8        |
|      3:    33.235 -  44.313:  190   |   8:    88.627 -  99.705:    6        |
|      4:    44.313 -  55.392:   83   |   9:    99.705 - 110.783:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4397 r_free = 0.4936             target_work(ml) = 6.068         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4392 r_free = 0.4922             target_work(ml) = 6.067         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4392   r_free= 0.4922   ksol= 0.35   Bsol= 20.00   scale= 1.062   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.32,9.43,6.16,0.00,0.00,0.00); trace/3= 6.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.067319                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4406   r_free= 0.4896   ksol= 0.31   Bsol= 50.00   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.73,6.47,4.84,0.00,0.00,0.00); trace/3= 5.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.069026                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.129530             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.799  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.200831              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.548  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4406      final r-factor (work) = 0.3941          |
| start r-factor (free) = 0.4896      final r-factor (free) = 0.4561          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 70.4531 = 23.13 * 0.50 * 6.0740 + 1.00 * 0.2092                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 69.8938 = 23.13 * 0.50 * 6.0322 + 1.00 * 0.1322                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3941      final r-factor (work) = 0.3780          |
| start r-factor (free) = 0.4561      final r-factor (free) = 0.4543          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2667 = 1.20 * 1.00 * 6.0322 + 1.00 * 0.0230                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2229 = 1.20 * 1.00 * 5.9862 + 1.00 * 0.0345                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.61  17.80    None  None   None       |
|    all(noH): 2823   0      0.00    118.61  17.80    None  None   None       |
|    Sol.    : 438    0      0.00    109.46  26.51    None  None   None       |
|    Mac.    : 2385   0      0.00    118.61  16.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.861: 1145   |   5:    59.304 -  71.165:   23        |
|      1:    11.861 -  23.722:  941   |   6:    71.165 -  83.026:   10        |
|      2:    23.722 -  35.583:  445   |   7:    83.026 -  94.887:    6        |
|      3:    35.583 -  47.443:  196   |   8:    94.887 - 106.748:    2        |
|      4:    47.443 -  59.304:   53   |   9:   106.748 - 118.608:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3780 r_free = 0.4543             target_work(ml) = 6.159         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3779 r_free = 0.4542             target_work(ml) = 6.158         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3779   r_free= 0.4542   ksol= 0.31   Bsol= 50.00   scale= 1.079   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.73,6.47,4.84,0.00,0.00,0.00); trace/3= 5.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.158467                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3768   r_free= 0.4517   ksol= 0.31   Bsol= 50.00   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.74,4.21,2.87,0.00,0.00,0.00); trace/3= 2.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.158497                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.908614             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.532  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.710263              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 94.842   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3768      final r-factor (work) = 0.3205          |
| start r-factor (free) = 0.4517      final r-factor (free) = 0.3990          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 62.7084 = 20.91 * 0.50 * 5.9857 + 1.00 * 0.1322                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 63.9995 = 20.91 * 0.50 * 6.1086 + 1.00 * 0.1384                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3205      final r-factor (work) = 0.3005          |
| start r-factor (free) = 0.3990      final r-factor (free) = 0.3798          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3563 = 0.71 * 1.00 * 6.1086 + 1.00 * 0.0176                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2893 = 0.71 * 1.00 * 6.0217 + 1.00 * 0.0123                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.66   16.55    None  None   None       |
|    all(noH): 2823   0      0.00    93.66   16.55    None  None   None       |
|    Sol.    : 438    0      0.00    93.66   30.52    None  None   None       |
|    Mac.    : 2385   0      0.00    79.67   13.98    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 -   9.366: 1008   |   5:    46.832 -  56.199:   53        |
|      1:     9.366 -  18.733:  893   |   6:    56.199 -  65.565:   21        |
|      2:    18.733 -  28.099:  451   |   7:    65.565 -  74.931:   12        |
|      3:    28.099 -  37.466:  261   |   8:    74.931 -  84.298:    6        |
|      4:    37.466 -  46.832:  114   |   9:    84.298 -  93.664:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3005 r_free = 0.3798             target_work(ml) = 6.002         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3002 r_free = 0.3784             target_work(ml) = 6.000         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3002   r_free= 0.3784   ksol= 0.31   Bsol= 50.00   scale= 1.052   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.74,4.21,2.87,0.00,0.00,0.00); trace/3= 2.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.999928                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2993   r_free= 0.3772   ksol= 0.32   Bsol= 50.00   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.68,2.98,1.76,0.00,0.00,0.00); trace/3= 1.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.996703                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.813380              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.271  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.784595              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.707  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2993      final r-factor (work) = 0.2473          |
| start r-factor (free) = 0.3772      final r-factor (free) = 0.3109          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.6575 = 7.81 * 0.50 * 6.0202 + 1.00 * 0.1384                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.2740 = 7.81 * 0.50 * 5.9350 + 1.00 * 0.0880                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2473      final r-factor (work) = 0.2252          |
| start r-factor (free) = 0.3109      final r-factor (free) = 0.2864          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6688 = 0.78 * 1.00 * 5.9350 + 1.00 * 0.0123                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5587 = 0.78 * 1.00 * 5.7920 + 1.00 * 0.0144                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.99  17.13    None  None   None       |
|    all(noH): 2823   0      0.00    103.99  17.13    None  None   None       |
|    Sol.    : 438    0      2.68    103.99  39.34    None  None   None       |
|    Mac.    : 2385   0      0.00    98.25   13.05    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.399: 1289   |   5:    51.993 -  62.392:   80        |
|      1:    10.399 -  20.797:  783   |   6:    62.392 -  72.791:   42        |
|      2:    20.797 -  31.196:  307   |   7:    72.791 -  83.189:   16        |
|      3:    31.196 -  41.595:  166   |   8:    83.189 -  93.588:    8        |
|      4:    41.595 -  51.993:  130   |   9:    93.588 - 103.987:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2252 r_free = 0.2864             target_work(ml) = 5.753         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2249 r_free = 0.2857             target_work(ml) = 5.752         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2249   r_free= 0.2857   ksol= 0.32   Bsol= 50.00   scale= 1.049   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.68,2.98,1.76,0.00,0.00,0.00); trace/3= 1.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.752036                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2244   r_free= 0.2857   ksol= 0.32   Bsol= 50.00   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.51,1.80,0.92,0.00,0.00,0.00); trace/3= 0.74                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.752595                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.273153              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.678   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.456724              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.862  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2244      final r-factor (work) = 0.1851          |
| start r-factor (free) = 0.2857      final r-factor (free) = 0.2397          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5694 = 3.27 * 0.50 * 5.7934 + 1.00 * 0.0880                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.3576 = 3.27 * 0.50 * 5.6749 + 1.00 * 0.0701                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1851      final r-factor (work) = 0.1723          |
| start r-factor (free) = 0.2397      final r-factor (free) = 0.2253          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6063 = 0.46 * 1.00 * 5.6749 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5467 = 0.46 * 1.00 * 5.5497 + 1.00 * 0.0120                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.62  16.79    None  None   None       |
|    all(noH): 2823   0      0.00    106.62  16.79    None  None   None       |
|    Sol.    : 438    0      3.25    106.62  42.50    None  None   None       |
|    Mac.    : 2385   0      0.00    101.26  12.07    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.662: 1425   |   5:    53.310 -  63.972:   92        |
|      1:    10.662 -  21.324:  771   |   6:    63.972 -  74.634:   49        |
|      2:    21.324 -  31.986:  212   |   7:    74.634 -  85.296:   13        |
|      3:    31.986 -  42.648:  132   |   8:    85.296 -  95.958:    7        |
|      4:    42.648 -  53.310:  120   |   9:    95.958 - 106.620:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1723 r_free = 0.2253             target_work(ml) = 5.515         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1721 r_free = 0.2253             target_work(ml) = 5.514         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1721   r_free= 0.2253   ksol= 0.32   Bsol= 50.00   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.51,1.80,0.92,0.00,0.00,0.00); trace/3= 0.74                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.514012                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6574 0.99   1429  159 0.1183 0.1723      5.5708      5.7913|
|  2:  4.6574 -  3.7152 0.99   1368  152 0.1185 0.1559      5.7335       5.982|
|  3:  3.7152 -  3.2510 0.99   1356  149 0.1572 0.1987      5.8231      6.0633|
|  4:  3.2510 -  2.9563 0.98   1326  147 0.1913 0.2242      5.8186      5.9472|
|  5:  2.9563 -  2.7458 0.99   1331  151 0.2074 0.2500      5.6999      5.8762|
|  6:  2.7458 -  2.5847 0.99   1317  146 0.1962 0.2868      5.5888      5.7154|
|  7:  2.5847 -  2.4559 0.98   1316  148 0.1888 0.2400      5.5244      5.6775|
|  8:  2.4559 -  2.3494 0.98   1323  135 0.1991 0.2543      5.4903      5.6946|
|  9:  2.3494 -  2.2593 0.98   1299  147 0.1968 0.2606      5.4142      5.6349|
| 10:  2.2593 -  2.1816 0.99   1316  144 0.1897 0.2452      5.3939      5.5598|
| 11:  2.1816 -  2.1135 0.98   1303  151 0.1891 0.2826      5.3094      5.5977|
| 12:  2.1135 -  2.0533 0.97   1267  145 0.1847 0.2466      5.2417      5.4799|
| 13:  2.0533 -  1.9993 0.86   1141  122 0.1810 0.2498      5.1603      5.3993|
| 14:  1.9993 -  1.9507 0.41    538   63 0.1741 0.2090      5.0871      5.1511|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9952 -  4.6574  1429   159  0.91  12.76   0.97     0.95      11889.68|
|  2:  4.6574 -  3.7152  1368   152  0.92  12.32   1.05     1.04      16483.34|
|  3:  3.7152 -  3.2510  1356   149  0.88  17.71   1.06     1.03      20902.82|
|  4:  3.2510 -  2.9563  1326   147  0.85  21.54   1.04     1.04      21120.51|
|  5:  2.9563 -  2.7458  1331   151  0.82  24.72   1.03     0.99      17914.76|
|  6:  2.7458 -  2.5847  1317   146  0.82  24.89   1.01     0.93      14885.37|
|  7:  2.5847 -  2.4559  1316   148  0.83  24.08   1.02     0.96      13012.11|
|  8:  2.4559 -  2.3494  1323   135  0.82  24.73   1.05     1.01      12553.68|
|  9:  2.3494 -  2.2593  1299   147  0.82  24.46   1.05     1.00      10532.59|
| 10:  2.2593 -  2.1816  1316   144  0.82  24.77   1.04     0.98      10417.17|
| 11:  2.1816 -  2.1135  1303   151  0.82  24.65   1.05     0.99       8994.90|
| 12:  2.1135 -  2.0533  1267   145  0.83  24.31   1.05     1.01       8166.50|
| 13:  2.0533 -  1.9993  1141   122  0.83  24.15   1.04     1.03       6955.07|
| 14:  1.9993 -  1.9507   538    63  0.82  24.35   1.02     0.94       5974.71|
|alpha:            min =        0.93 max =            1.04 mean =         0.99|
|beta:             min =     5974.71 max =        21120.51 mean =     13254.62|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.93 mean =        21.88|
|phase err.(test): min =        0.00 max =           89.80 mean =        21.18|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1722   r_free= 0.2253   ksol= 0.32   Bsol= 45.54   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.23,0.97,0.22,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.514725                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1722   r_free= 0.2253   ksol= 0.32   Bsol= 45.54   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.23,0.97,0.22,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.514725                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6574 0.99   1429  159 0.1197 0.1705      5.5733      5.7831|
|  2:  4.6574 -  3.7152 0.99   1368  152 0.1194 0.1558       5.736      5.9894|
|  3:  3.7152 -  3.2510 0.99   1356  149 0.1574 0.1973      5.8245      6.0573|
|  4:  3.2510 -  2.9563 0.98   1326  147 0.1911 0.2251      5.8188      5.9477|
|  5:  2.9563 -  2.7458 0.99   1331  151 0.2075 0.2503      5.7002      5.8784|
|  6:  2.7458 -  2.5847 0.99   1317  146 0.1961 0.2869      5.5885      5.7152|
|  7:  2.5847 -  2.4559 0.98   1316  148 0.1890 0.2400      5.5248      5.6772|
|  8:  2.4559 -  2.3494 0.98   1323  135 0.1991 0.2551      5.4915       5.697|
|  9:  2.3494 -  2.2593 0.98   1299  147 0.1966 0.2606      5.4137      5.6342|
| 10:  2.2593 -  2.1816 0.99   1316  144 0.1898 0.2452      5.3943      5.5608|
| 11:  2.1816 -  2.1135 0.98   1303  151 0.1890 0.2824      5.3092      5.5974|
| 12:  2.1135 -  2.0533 0.97   1267  145 0.1850 0.2470      5.2426      5.4805|
| 13:  2.0533 -  1.9993 0.86   1141  122 0.1812 0.2493      5.1609      5.3993|
| 14:  1.9993 -  1.9507 0.41    538   63 0.1741 0.2094      5.0872      5.1514|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9952 -  4.6574  1429   159  0.91  12.58   0.97     0.95      11604.05|
|  2:  4.6574 -  3.7152  1368   152  0.92  12.23   1.04     1.03      16303.65|
|  3:  3.7152 -  3.2510  1356   149  0.88  17.67   1.04     1.02      20859.74|
|  4:  3.2510 -  2.9563  1326   147  0.85  21.48   1.02     1.02      21070.34|
|  5:  2.9563 -  2.7458  1331   151  0.82  24.72   1.01     0.97      17914.68|
|  6:  2.7458 -  2.5847  1317   146  0.82  24.89   0.98     0.91      14918.71|
|  7:  2.5847 -  2.4559  1316   148  0.83  24.09   0.99     0.94      13038.11|
|  8:  2.4559 -  2.3494  1323   135  0.82  24.74   1.02     0.98      12591.92|
|  9:  2.3494 -  2.2593  1299   147  0.82  24.46   1.01     0.97      10544.38|
| 10:  2.2593 -  2.1816  1316   144  0.82  24.78   1.00     0.94      10433.57|
| 11:  2.1816 -  2.1135  1303   151  0.82  24.65   1.01     0.95       9000.39|
| 12:  2.1135 -  2.0533  1267   145  0.83  24.31   1.01     0.97       8177.16|
| 13:  2.0533 -  1.9993  1141   122  0.83  24.15   0.99     0.98       6956.58|
| 14:  1.9993 -  1.9507   538    63  0.82  24.36   0.98     0.90       5976.79|
|alpha:            min =        0.90 max =            1.03 mean =         0.97|
|beta:             min =     5976.79 max =        21070.34 mean =     13221.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.96 mean =        21.85|
|phase err.(test): min =        0.00 max =           89.69 mean =        21.15|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.504)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.04    106.66  16.83    None  None   None       |
|    all(noH): 2823   0      0.04    106.66  16.83    None  None   None       |
|    Sol.    : 438    0      3.29    106.66  42.54    None  None   None       |
|    Mac.    : 2385   0      0.04    101.30  12.11    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:     0.040 -  10.702: 1425   |   5:    53.350 -  64.012:   92        |
|      1:    10.702 -  21.364:  771   |   6:    64.012 -  74.674:   49        |
|      2:    21.364 -  32.026:  212   |   7:    74.674 -  85.336:   13        |
|      3:    32.026 -  42.688:  132   |   8:    85.336 -  95.998:    7        |
|      4:    42.688 -  53.350:  120   |   9:    95.998 - 106.660:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 344         
Filter by distance & map next to the model:
   mapped sites are within: 0.702 - 4.781
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 343 from: 344
   mapped sites are within: 0.702 - 4.781

peak=    7.465 closest distance to " O   HOH Z 138 " =    1.844
peak=    7.275 closest distance to " O   TYR A  30 " =    1.179
peak=    6.889 closest distance to " O   HOH Z 159 " =    1.429
peak=    6.880 closest distance to " O   HOH Z 203 " =    1.203
peak=    6.745 closest distance to " O   HOH Z 399 " =    1.140
peak=    6.738 closest distance to " O   ASN A 285 " =    1.049
peak=    6.465 closest distance to " O   HOH Z 403 " =    1.502
peak=    6.224 closest distance to " OE1 GLN A 183 " =    1.377
peak=    6.205 closest distance to " NZ  LYS A  76 " =    1.306
peak=    6.181 closest distance to " CB  VAL A 296 " =    1.375
peak=    6.142 closest distance to " OG  SER A  95 " =    1.223
peak=    5.971 closest distance to " O   HOH Z 135 " =    1.234
peak=    5.907 closest distance to " O   SER A  62 " =    0.964
peak=    5.801 closest distance to " O   HOH Z  46 " =    1.851
peak=    5.795 closest distance to " O   HOH Z  45 " =    2.297
peak=    5.778 closest distance to " CG2 VAL A 230 " =    1.186
peak=    5.737 closest distance to " CG1 ILE A 234 " =    1.406
peak=    5.722 closest distance to " O   HOH Z 255 " =    1.362
peak=    5.665 closest distance to " OD1 ASN A  60 " =    1.043
peak=    5.553 closest distance to " CB  ARG A 275 " =    1.100
peak=    5.521 closest distance to " O   LEU A  25 " =    1.103
peak=    5.484 closest distance to " O   HOH Z 137 " =    1.298
peak=    5.435 closest distance to " CB  GLN A  73 " =    1.277
peak=    5.262 closest distance to " O   HOH Z 422 " =    1.375
peak=    5.259 closest distance to " O   ARG A  56 " =    1.225
peak=    5.132 closest distance to " O   HOH Z 117 " =    1.561
peak=    5.130 closest distance to " CG  ARG A  66 " =    1.362
peak=    5.117 closest distance to " O   HOH Z 324 " =    1.206
peak=    5.088 closest distance to " O   HOH Z  53 " =    1.457
peak=    5.055 closest distance to " CG  GLN A  77 " =    1.322
peak=    4.991 closest distance to " O   GLN A  11 " =    0.936
peak=    4.918 closest distance to " OE1 GLU A   2 " =    1.573
peak=    4.916 closest distance to " CG  LEU A   5 " =    1.427
peak=    4.894 closest distance to " OE1 GLU A  44 " =    1.213
peak=    4.845 closest distance to " O   HOH Z 133 " =    3.154
peak=    4.834 closest distance to " O   HOH Z 424 " =    1.486
peak=    4.789 closest distance to " O   VAL A 121 " =    1.079
peak=    4.778 closest distance to " O   HOH Z 190 " =    1.030
peak=    4.775 closest distance to " O   HOH Z  69 " =    1.677
peak=    4.768 closest distance to " CD  ARG A  36 " =    1.117
peak=    4.765 closest distance to " O   HOH Z 342 " =    0.966
peak=    4.757 closest distance to " O   HOH Z  92 " =    1.551
peak=    4.753 closest distance to " NE2 GLN A 183 " =    1.116
peak=    4.729 closest distance to " O   LYS A 289 " =    1.085
peak=    4.722 closest distance to " CB  SER A  62 " =    1.005
peak=    4.714 closest distance to " O   HOH Z 249 " =    1.564
peak=    4.709 closest distance to " OE1 GLN A  55 " =    1.796
peak=    4.606 closest distance to " O   HOH Z 404 " =    1.309
peak=    4.602 closest distance to " O   HOH Z 199 " =    1.942
peak=    4.569 closest distance to " CB  ASN A 187 " =    1.581
peak=    4.555 closest distance to " ND2 ASN A 285 " =    1.126
peak=    4.545 closest distance to " O   GLN A  55 " =    1.005
peak=    4.535 closest distance to " CA  SER A  62 " =    1.059
peak=    4.528 closest distance to " O   HOH Z 402 " =    1.843
peak=    4.525 closest distance to " O   HOH Z 156 " =    2.931
peak=    4.509 closest distance to " ND1 HIS A  81 " =    0.948
peak=    4.444 closest distance to " O   HOH Z  66 " =    1.295
peak=    4.436 closest distance to " O   HOH Z  78 " =    1.426
peak=    4.419 closest distance to " O   VAL A  72 " =    1.294
peak=    4.411 closest distance to " CB  SER A  26 " =    0.933
peak=    4.403 closest distance to " CB  VAL A 230 " =    1.167
peak=    4.402 closest distance to " CB  ASN A 285 " =    1.205
peak=    4.402 closest distance to " O   HOH Z 416 " =    1.537
peak=    4.394 closest distance to " CG AARG A 275 " =    1.451
peak=    4.357 closest distance to " CB  LEU A  25 " =    0.941
peak=    4.345 closest distance to " N   LEU A  25 " =    0.974
peak=    4.343 closest distance to " CD  ARG A 269 " =    0.801
peak=    4.342 closest distance to " O   HOH Z 427 " =    1.355
peak=    4.340 closest distance to " CB  GLU A   2 " =    1.198
peak=    4.326 closest distance to " O   HOH Z 358 " =    1.923
peak=    4.292 closest distance to " CD2 LEU A   5 " =    1.352
peak=    4.251 closest distance to " O   HOH Z 110 " =    1.143
peak=    4.239 closest distance to " O   HOH Z 337 " =    2.300
peak=    4.222 closest distance to " O   HOH Z 279 " =    1.293
peak=    4.221 closest distance to " O   HOH Z 272 " =    1.725
peak=    4.215 closest distance to " O   HOH Z 192 " =    1.733
peak=    4.210 closest distance to " O   HOH Z 220 " =    1.742
peak=    4.210 closest distance to " CB  SER A 141 " =    0.952
peak=    4.208 closest distance to " CA  ILE A 120 " =    1.098
peak=    4.204 closest distance to " NH2 ARG A 156 " =    1.077
peak=    4.204 closest distance to " O   HOH Z 193 " =    1.697
peak=    4.199 closest distance to " CB  PHE A  59 " =    0.922
peak=    4.184 closest distance to " O   HOH Z 246 " =    2.047
peak=    4.178 closest distance to " O   HOH Z 391 " =    1.222
peak=    4.178 closest distance to " O   HOH Z 273 " =    2.025
peak=    4.177 closest distance to " O   HOH Z 332 " =    1.044
peak=    4.157 closest distance to " NH1 ARG A  66 " =    3.260
peak=    4.140 closest distance to " ND2 ASN A  45 " =    1.332
peak=    4.139 closest distance to " CB  GLN A  88 " =    1.357
peak=    4.135 closest distance to " O   HOH Z  44 " =    1.677
peak=    4.130 closest distance to " O   HOH Z 411 " =    3.380
peak=    4.128 closest distance to " O   HOH Z 344 " =    1.458
peak=    4.120 closest distance to " NH1 ARG A 269 " =    0.944
peak=    4.118 closest distance to " O   HOH Z  15 " =    2.592
peak=    4.115 closest distance to " O   HOH Z 126 " =    2.120
peak=    4.107 closest distance to " NH2 ARG A  36 " =    1.030
peak=    4.078 closest distance to " CG2 THR A 279 " =    1.089
peak=    4.075 closest distance to " O   HOH Z 364 " =    1.483
peak=    4.072 closest distance to " CG1BVAL A 121 " =    1.799
peak=    4.056 closest distance to " O   HOH Z 217 " =    2.043
peak=    4.042 closest distance to " O   HOH Z 185 " =    1.345
peak=    4.042 closest distance to " O   HOH Z 169 " =    1.270
peak=    4.037 closest distance to " CG2 VAL A  78 " =    0.892
peak=    4.024 closest distance to " O   GLY A  23 " =    0.877
peak=    4.017 closest distance to " CB  ASN A  69 " =    0.967
peak=    4.002 closest distance to " O   HOH Z 146 " =    2.165
peak=    4.002 closest distance to " O   HOH Z 426 " =    1.329
peak=    3.995 closest distance to " N   ASP A 298 " =    0.942
peak=    3.994 closest distance to " CG1 VAL A 268 " =    1.148
peak=    3.987 closest distance to " O   HOH Z 188 " =    1.711
peak=    3.985 closest distance to " CG1 VAL A 296 " =    1.141
peak=    3.984 closest distance to " O   HOH Z 316 " =    1.356
peak=    3.982 closest distance to " NH1 ARG A  36 " =    1.259
peak=    3.978 closest distance to " CG  PRO A  54 " =    1.169
peak=    3.975 closest distance to " O   HOH Z 126 " =    1.577
peak=    3.949 closest distance to " CA  GLU A 152 " =    0.996
peak=    3.948 closest distance to " CG  PRO A 280 " =    0.809
peak=    3.931 closest distance to " O   ALA A 161 " =    2.596
peak=    3.931 closest distance to " N   LYS A 289 " =    0.813
peak=    3.921 closest distance to " CD  PRO A  54 " =    1.171
peak=    3.915 closest distance to " OD2 ASP A 132 " =    2.011
peak=    3.909 closest distance to " CB  ASP A 191 " =    1.241
peak=    3.909 closest distance to " OD1 ASN A 301 " =    1.015
peak=    3.905 closest distance to " CD2 TYR A  30 " =    0.977
peak=    3.886 closest distance to " OE1 GLN A  73 " =    1.656
peak=    3.885 closest distance to " O   HOH Z  30 " =    1.912
peak=    3.885 closest distance to " O   GLY A  57 " =    1.060
peak=    3.878 closest distance to " O   HOH Z 398 " =    1.789
peak=    3.870 closest distance to " O   HOH Z 301 " =    1.672
peak=    3.867 closest distance to " O   HOH Z 357 " =    1.886
peak=    3.865 closest distance to " O   HOH Z 405 " =    2.211
peak=    3.858 closest distance to " CD1 PHE A 130 " =    1.099
peak=    3.855 closest distance to " CD  ARG A  36 " =    0.985
peak=    3.849 closest distance to " O   HOH Z  92 " =    1.520
peak=    3.849 closest distance to " CG1 ILE A 120 " =    1.313
peak=    3.848 closest distance to " CD  LYS A 289 " =    1.043
peak=    3.845 closest distance to " O   HOH Z 209 " =    1.291
peak=    3.845 closest distance to " N   TYR A  15 " =    0.967
peak=    3.837 closest distance to " O   HOH Z 130 " =    1.213
peak=    3.835 closest distance to " O   HOH Z 151 " =    1.897
peak=    3.833 closest distance to " C   ASP A 132 " =    3.891
peak=    3.828 closest distance to " NH1 ARG A  24 " =    1.081
peak=    3.823 closest distance to " CG2 VAL A 268 " =    1.086
peak=    3.822 closest distance to " CG2 VAL A 296 " =    1.163
peak=    3.809 closest distance to " CD2 TRP A 179 " =    1.329
peak=    3.804 closest distance to " O   ALA A 165 " =    1.297
peak=    3.802 closest distance to " OE2 GLU A 236 " =    1.340
peak=    3.799 closest distance to " O   HOH Z 299 " =    1.555
peak=    3.796 closest distance to " CD  GLN A  73 " =    1.194
peak=    3.782 closest distance to " O   HOH Z 128 " =    1.947
peak=    3.781 closest distance to " O   SER A 164 " =    1.280
peak=    3.777 closest distance to " O   HOH Z 363 " =    1.369
peak=    3.764 closest distance to " O   HOH Z  57 " =    2.783
peak=    3.763 closest distance to " CE  MET A  40 " =    1.308
peak=    3.756 closest distance to " O   HOH Z 237 " =    1.833
peak=    3.755 closest distance to " CB  ALA A 244 " =    1.100
peak=    3.753 closest distance to " OD1 ASP A 286 " =    1.101
peak=    3.753 closest distance to " NH2 ARG A  14 " =    1.798
peak=    3.750 closest distance to " O   HOH Z 111 " =    2.014
peak=    3.747 closest distance to " O   HOH Z 336 " =    2.351
peak=    3.743 closest distance to " CA  PRO A 163 " =    1.079
peak=    3.742 closest distance to " CB  SER A  63 " =    1.164
peak=    3.741 closest distance to " CG1 VAL A  67 " =    1.083
peak=    3.739 closest distance to " O   PRO A 198 " =    1.563
peak=    3.736 closest distance to " CG  GLN A  94 " =    1.194
peak=    3.734 closest distance to " O   HOH Z 183 " =    1.825
peak=    3.729 closest distance to " O   HOH Z 208 " =    1.672
peak=    3.727 closest distance to " CG2 THR A  31 " =    1.059
peak=    3.724 closest distance to " O   HOH Z 367 " =    3.067
peak=    3.721 closest distance to " N   ALA A 256 " =    1.070
peak=    3.721 closest distance to " O   HOH Z 426 " =    3.588
peak=    3.716 closest distance to " O   HOH Z 132 " =    4.781
peak=    3.707 closest distance to " O   HOH Z 137 " =    1.710
peak=    3.688 closest distance to " O   HOH Z 134 " =    2.482
peak=    3.676 closest distance to " O   HOH Z  95 " =    2.129
peak=    3.672 closest distance to " ND2 ASN A  45 " =    2.565
peak=    3.670 closest distance to " O   SER A  26 " =    1.335
peak=    3.664 closest distance to " O   HOH Z 352 " =    1.284
peak=    3.660 closest distance to " CD  PRO A 243 " =    1.408
peak=    3.659 closest distance to " O   ASN A 301 " =    2.512
peak=    3.657 closest distance to " O   HOH Z 124 " =    1.765
peak=    3.656 closest distance to " O   HOH Z  44 " =    2.176
peak=    3.634 closest distance to " O   HOH Z  89 " =    1.769
peak=    3.627 closest distance to " O   HOH Z 371 " =    1.863
peak=    3.625 closest distance to " CG2 THR A 251 " =    1.417
peak=    3.621 closest distance to " CB  GLN A 223 " =    1.232
peak=    3.620 closest distance to " O   HOH Z 379 " =    2.235
peak=    3.619 closest distance to " O   HOH Z 417 " =    1.644
peak=    3.618 closest distance to " O   HOH Z 258 " =    1.861
peak=    3.616 closest distance to " O   HOH Z 362 " =    4.057
peak=    3.598 closest distance to " O  BHOH Z 338 " =    1.306
peak=    3.590 closest distance to " O   HOH Z 194 " =    2.020
peak=    3.576 closest distance to " O   HOH Z 406 " =    1.833
peak=    3.575 closest distance to " O   HOH Z 272 " =    1.541
peak=    3.568 closest distance to " O   HOH Z 154 " =    1.648
peak=    3.563 closest distance to " O   HOH Z 163 " =    1.690
peak=    3.561 closest distance to " O   HOH Z 116 " =    2.236
peak=    3.561 closest distance to " CD1 LEU A 300 " =    0.994
peak=    3.560 closest distance to " CB  VAL A 265 " =    1.689
peak=    3.547 closest distance to " CA  PRO A 213 " =    0.995
peak=    3.534 closest distance to " O   HOH Z 213 " =    1.485
peak=    3.528 closest distance to " CE  LYS A 119 " =    1.290
peak=    3.524 closest distance to " CA  LEU A 282 " =    1.351
peak=    3.524 closest distance to " CB  THR A  52 " =    1.174
peak=    3.507 closest distance to " O   HOH Z  62 " =    1.620
peak=    3.505 closest distance to " ND2 ASN A 284 " =    1.581
peak=    3.499 closest distance to " CE BMET A  47 " =    1.273
peak=    3.496 closest distance to " CB  TRP A 123 " =    1.224
peak=    3.494 closest distance to " O   HOH Z 205 " =    1.503
peak=    3.494 closest distance to " OG  SER A 245 " =    1.397
peak=    3.486 closest distance to " CA  SER A  12 " =    1.070
peak=    3.464 closest distance to " O   HOH Z 299 " =    4.001
peak=    3.461 closest distance to " CB  ALA A  34 " =    1.216
peak=    3.459 closest distance to " CG2 VAL A 197 " =    1.157
peak=    3.454 closest distance to " N   ALA A 227 " =    1.296
peak=    3.454 closest distance to " O   HOH Z  57 " =    0.988
peak=    3.452 closest distance to " CB  PRO A 213 " =    1.322
peak=    3.445 closest distance to " CD2 LEU A 228 " =    1.314
peak=    3.441 closest distance to " O   HOH Z 271 " =    2.153
peak=    3.439 closest distance to " O   HOH Z 236 " =    3.447
peak=    3.431 closest distance to " O   HOH Z  98 " =    1.855
peak=    3.427 closest distance to " O   HOH Z 248 " =    1.741
peak=    3.424 closest distance to " CB ASER A 164 " =    0.973
peak=    3.423 closest distance to " O   CYS A 201 " =    1.961
peak=    3.423 closest distance to " CD  LYS A 166 " =    1.562
peak=    3.421 closest distance to " O   HOH Z   1 " =    3.313
peak=    3.419 closest distance to " O   HOH Z 106 " =    2.073
peak=    3.414 closest distance to " CB  SER A  62 " =    3.703
peak=    3.412 closest distance to " O   HOH Z 225 " =    2.581
peak=    3.408 closest distance to " O   HOH Z 427 " =    3.997
peak=    3.402 closest distance to " CB  GLN A  58 " =    1.128
peak=    3.399 closest distance to " OD2 ASP A 162 " =    1.007
peak=    3.393 closest distance to " O   HOH Z  25 " =    2.212
peak=    3.388 closest distance to " O   HOH Z 147 " =    1.332
peak=    3.386 closest distance to " CB  PRO A 198 " =    1.294
peak=    3.385 closest distance to " O   ASP A 286 " =    0.967
peak=    3.382 closest distance to " O   HOH Z 422 " =    2.293
peak=    3.377 closest distance to " O   HOH Z 343 " =    2.072
peak=    3.376 closest distance to " CA  TRP A  70 " =    0.824
peak=    3.373 closest distance to " N   VAL A 121 " =    0.832
peak=    3.362 closest distance to " O   HOH Z 418 " =    1.875
peak=    3.361 closest distance to " CA  LEU A  83 " =    1.450
peak=    3.361 closest distance to " CB  GLU A 277 " =    0.847
peak=    3.358 closest distance to " O   HOH Z 124 " =    2.025
peak=    3.358 closest distance to " O   HOH Z 349 " =    1.283
peak=    3.356 closest distance to " CD1 TRP A 274 " =    1.259
peak=    3.355 closest distance to " O   HOH Z 191 " =    1.981
peak=    3.355 closest distance to " CD ALYS A 290 " =    1.087
peak=    3.349 closest distance to " CB  ILE A 263 " =    0.818
peak=    3.347 closest distance to " O   HOH Z 389 " =    1.630
peak=    3.347 closest distance to " CA  ARG A  66 " =    1.163
peak=    3.346 closest distance to " OE1 GLN A  11 " =    2.048
peak=    3.344 closest distance to " O   HOH Z 128 " =    2.485
peak=    3.341 closest distance to " CE ALYS A 290 " =    1.099
peak=    3.339 closest distance to " N   LYS A 166 " =    0.952
peak=    3.336 closest distance to " O   HOH Z 365 " =    2.178
peak=    3.336 closest distance to " O   HOH Z 214 " =    1.498
peak=    3.332 closest distance to " NH2 ARG A  36 " =    1.771
peak=    3.331 closest distance to " O   HOH Z 158 " =    1.436
peak=    3.329 closest distance to " CB  GLN A 194 " =    1.154
peak=    3.323 closest distance to " CB  LYS A  76 " =    0.966
peak=    3.323 closest distance to " CB  ASN A 148 " =    2.188
peak=    3.320 closest distance to " O   HOH Z 379 " =    1.971
peak=    3.314 closest distance to " CA  ALA A 248 " =    1.309
peak=    3.310 closest distance to " O   HOH Z 141 " =    1.322
peak=    3.306 closest distance to " CA  THR A 246 " =    1.045
peak=    3.298 closest distance to " O   HOH Z 279 " =    2.151
peak=    3.290 closest distance to " ND2 ASN A 209 " =    1.879
peak=    3.287 closest distance to " N   SER A 273 " =    1.539
peak=    3.286 closest distance to " OE1 GLN A  55 " =    1.495
peak=    3.286 closest distance to " NE2 GLN A  88 " =    1.515
peak=    3.286 closest distance to " CE2 PHE A 192 " =    2.356
peak=    3.284 closest distance to " CB  ALA A 114 " =    1.085
peak=    3.280 closest distance to " O   HOH Z  61 " =    1.327
peak=    3.278 closest distance to " CB  ARG A  79 " =    1.054
peak=    3.277 closest distance to " O   HOH Z  54 " =    1.154
peak=    3.276 closest distance to " O   ALA A 161 " =    2.440
peak=    3.273 closest distance to " N   TRP A 177 " =    1.473
peak=    3.272 closest distance to " O   HOH Z 143 " =    1.380
peak=    3.270 closest distance to " NZ  LYS A 117 " =    3.206
peak=    3.269 closest distance to " CD  ARG A 159 " =    0.959
peak=    3.269 closest distance to " N   ASN A  74 " =    1.069
peak=    3.268 closest distance to " CD  LYS A 289 " =    0.963
peak=    3.265 closest distance to " CA  ILE A 263 " =    1.103
peak=    3.263 closest distance to " O   HOH Z 214 " =    2.341
peak=    3.262 closest distance to " O   HOH Z 380 " =    2.499
peak=    3.261 closest distance to " C   PRO A 163 " =    1.612
peak=    3.254 closest distance to " O   HOH Z  63 " =    2.024
peak=    3.254 closest distance to " O   HOH Z 327 " =    1.785
peak=    3.251 closest distance to " OH  TYR A 293 " =    0.762
peak=    3.249 closest distance to " CB  PHE A 225 " =    1.554
peak=    3.248 closest distance to " O   HOH Z  86 " =    0.893
peak=    3.242 closest distance to " O   HOH Z 117 " =    2.097
peak=    3.238 closest distance to " CA  ALA A 100 " =    1.052
peak=    3.237 closest distance to " O   HOH Z 340 " =    2.061
peak=    3.234 closest distance to " O   HOH Z 261 " =    2.209
peak=    3.232 closest distance to " O   HOH Z 305 " =    1.820
peak=    3.227 closest distance to " O   HOH Z 285 " =    2.095
peak=    3.227 closest distance to " O   HOH Z 245 " =    1.433
peak=    3.222 closest distance to " O   ALA A  71 " =    0.886
peak=    3.219 closest distance to " CD  LYS A 166 " =    1.968
peak=    3.217 closest distance to " O   HOH Z 291 " =    1.251
peak=    3.216 closest distance to " O   THR A 251 " =    1.347
peak=    3.210 closest distance to " O   HOH Z 111 " =    2.173
peak=    3.205 closest distance to " O   HOH Z 113 " =    1.842
peak=    3.203 closest distance to " O   HOH Z  48 " =    3.556
peak=    3.202 closest distance to " O   HOH Z 326 " =    1.783
peak=    3.201 closest distance to " O   GLN A  58 " =    1.413
peak=    3.197 closest distance to " N   PHE A 130 " =    1.323
peak=    3.193 closest distance to " N   ASP A 162 " =    1.436
peak=    3.192 closest distance to " CG2 VAL A 174 " =    1.327
peak=    3.188 closest distance to " O   HOH Z  40 " =    1.974
peak=    3.187 closest distance to " O   HOH Z 303 " =    1.797
peak=    3.187 closest distance to " N   HIS A 108 " =    1.761
peak=    3.180 closest distance to " O   VAL A  72 " =    3.572
peak=    3.179 closest distance to " O   HOH Z   3 " =    1.645
peak=    3.176 closest distance to " N   ASN A  39 " =    1.513
peak=    3.176 closest distance to " CB  SER A 273 " =    0.861
peak=    3.175 closest distance to " CA  SER A 210 " =    1.192
peak=    3.162 closest distance to " NH1AARG A 145 " =    1.093
peak=    3.160 closest distance to " O   HOH Z  48 " =    1.543
peak=    3.160 closest distance to " O   HOH Z  47 " =    1.804
peak=    3.159 closest distance to " O   ILE A 234 " =    1.495
peak=    3.158 closest distance to " OD1 ASP A 231 " =    1.918
peak=    3.152 closest distance to " O   HOH Z 139 " =    4.133
peak=    3.148 closest distance to " CA  ALA A 295 " =    0.702
peak=    3.143 closest distance to " CA  SER A  99 " =    1.419
peak=    3.137 closest distance to " O   HOH Z 258 " =    2.102
peak=    3.136 closest distance to " SD  MET A 113 " =    1.060
peak=    3.130 closest distance to " O   HOH Z 303 " =    2.098
peak=    3.117 closest distance to " O   HOH Z 433 " =    1.789
peak=    3.109 closest distance to " O   ARG A  66 " =    1.063
peak=    3.109 closest distance to " O   HOH Z 337 " =    2.073
peak=    3.108 closest distance to " O   HOH Z 167 " =    1.071
peak=    3.096 closest distance to " OG1 THR A 221 " =    1.272
peak=    3.092 closest distance to " O   HOH Z 425 " =    1.721
peak=    3.088 closest distance to " O   HOH Z 322 " =    1.806
peak=    3.077 closest distance to " O   HOH Z 347 " =    1.194
peak=    3.073 closest distance to " CB  ARG A  24 " =    0.888
peak=    3.045 closest distance to " N   SER A  62 " =    2.225
peak=    3.034 closest distance to " CG1 ILE A  33 " =    1.485
peak=    3.034 closest distance to " O   HOH Z 419 " =    2.240
peak=    3.015 closest distance to " CB  SER A  63 " =    0.914

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 226         
Filter by distance & map next to the model:
   mapped sites are within: 0.406 - 5.580
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 226
   mapped sites are within: 0.725 - 5.580

peak=   -5.908 closest distance to " O   TYR A  30 " =    0.889
peak=   -5.062 closest distance to " CA  ALA A 114 " =    0.981
peak=   -4.966 closest distance to " ND1 HIS A  81 " =    0.885
peak=   -4.907 closest distance to " CD1 PHE A  59 " =    1.786
peak=   -4.873 closest distance to " O   HOH Z 159 " =    1.505
peak=   -4.738 closest distance to " CG2 VAL A 230 " =    0.906
peak=   -4.678 closest distance to " CB  SER A  26 " =    1.040
peak=   -4.561 closest distance to " O   GLN A  11 " =    0.842
peak=   -4.517 closest distance to " OG  SER A  63 " =    1.087
peak=   -4.516 closest distance to " NH2 ARG A  36 " =    1.090
peak=   -4.428 closest distance to " O   HOH Z 208 " =    0.986
peak=   -4.378 closest distance to " O   HOH Z  52 " =    2.213
peak=   -4.369 closest distance to " CA  SER A  62 " =    1.036
peak=   -4.333 closest distance to " O   SER A  62 " =    0.969
peak=   -4.280 closest distance to " CG1 VAL A 296 " =    1.077
peak=   -4.199 closest distance to " O   HOH Z  56 " =    1.284
peak=   -4.181 closest distance to " OD2 ASP A 171 " =    1.862
peak=   -4.073 closest distance to " N   ASP A 272 " =    1.168
peak=   -4.065 closest distance to " O   HOH Z 423 " =    3.198
peak=   -4.058 closest distance to " O   HOH Z 196 " =    1.158
peak=   -4.055 closest distance to " O   HOH Z  86 " =    0.960
peak=   -4.049 closest distance to " CG  PRO A 163 " =    1.184
peak=   -4.023 closest distance to " O   ALA A 161 " =    1.371
peak=   -4.021 closest distance to " OG  SER A 206 " =    1.340
peak=   -4.012 closest distance to " CD1 LEU A  25 " =    2.507
peak=   -3.950 closest distance to " NE1 TRP A  85 " =    1.051
peak=   -3.922 closest distance to " CD  ARG A  14 " =    2.833
peak=   -3.922 closest distance to " OD1 ASN A 301 " =    0.822
peak=   -3.920 closest distance to " O   HOH Z 309 " =    0.871
peak=   -3.918 closest distance to " N   VAL A  72 " =    0.930
peak=   -3.914 closest distance to " O   HOH Z  67 " =    1.557
peak=   -3.907 closest distance to " O  BHOH Z 338 " =    0.883
peak=   -3.833 closest distance to " CG  ASP A 286 " =    0.798
peak=   -3.831 closest distance to " CG  LEU A   5 " =    1.145
peak=   -3.827 closest distance to " CB  SER A  62 " =    1.926
peak=   -3.817 closest distance to " O   VAL A 174 " =    1.768
peak=   -3.795 closest distance to " N   GLY A  75 " =    1.121
peak=   -3.789 closest distance to " CA  GLY A  98 " =    1.892
peak=   -3.781 closest distance to " CD  GLN A  73 " =    0.829
peak=   -3.765 closest distance to " O   ASN A 285 " =    0.860
peak=   -3.759 closest distance to " O   GLN A  58 " =    1.018
peak=   -3.754 closest distance to " CZ  PHE A 225 " =    1.895
peak=   -3.749 closest distance to " O   GLN A  88 " =    0.905
peak=   -3.744 closest distance to " CG  ASP A 231 " =    0.809
peak=   -3.710 closest distance to " CD2 LEU A 237 " =    2.416
peak=   -3.698 closest distance to " O   HOH Z 137 " =    1.162
peak=   -3.696 closest distance to " O   SER A  62 " =    1.608
peak=   -3.682 closest distance to " O   HOH Z 212 " =    2.596
peak=   -3.678 closest distance to " O   VAL A 121 " =    0.955
peak=   -3.671 closest distance to " O   HOH Z 221 " =    1.203
peak=   -3.670 closest distance to " OD1 ASN A 110 " =    1.018
peak=   -3.647 closest distance to " CA  ALA A 227 " =    2.319
peak=   -3.632 closest distance to " CG BARG A 275 " =    0.924
peak=   -3.620 closest distance to " OE1 GLN A  88 " =    2.369
peak=   -3.607 closest distance to " O   HOH Z 142 " =    2.815
peak=   -3.596 closest distance to " O   HOH Z 202 " =    1.201
peak=   -3.581 closest distance to " O   SER A   3 " =    0.930
peak=   -3.577 closest distance to " O   HOH Z 146 " =    0.725
peak=   -3.574 closest distance to " CG  GLN A  73 " =    0.800
peak=   -3.570 closest distance to " O   HOH Z 422 " =    2.253
peak=   -3.570 closest distance to " ND2 ASN A  45 " =    2.045
peak=   -3.566 closest distance to " C   ASN A 187 " =    2.162
peak=   -3.548 closest distance to " CE2 PHE A 218 " =    2.307
peak=   -3.546 closest distance to " CA  SER A 164 " =    1.549
peak=   -3.543 closest distance to " O   HOH Z 119 " =    1.911
peak=   -3.542 closest distance to " CG2 THR A  18 " =    2.879
peak=   -3.542 closest distance to " N   LEU A  25 " =    1.038
peak=   -3.534 closest distance to " O   THR A  52 " =    1.978
peak=   -3.531 closest distance to " O   HOH Z 405 " =    0.979
peak=   -3.521 closest distance to " N   VAL A 125 " =    1.908
peak=   -3.520 closest distance to " O   ARG A  56 " =    0.855
peak=   -3.520 closest distance to " CD  GLN A  77 " =    0.857
peak=   -3.520 closest distance to " O   HOH Z 147 " =    0.826
peak=   -3.511 closest distance to " O   HOH Z  48 " =    1.919
peak=   -3.501 closest distance to " CB  ASN A 285 " =    2.464
peak=   -3.499 closest distance to " CD  GLN A 223 " =    0.935
peak=   -3.491 closest distance to " NE  ARG A 156 " =    1.743
peak=   -3.484 closest distance to " O   HOH Z 420 " =    2.020
peak=   -3.475 closest distance to " CB  ALA A  71 " =    2.600
peak=   -3.471 closest distance to " ND2 ASN A 285 " =    0.869
peak=   -3.470 closest distance to " O   HOH Z 351 " =    1.144
peak=   -3.466 closest distance to " O   GLY A 203 " =    1.195
peak=   -3.453 closest distance to " O   LYS A 289 " =    0.818
peak=   -3.452 closest distance to " OE1 GLN A 183 " =    0.814
peak=   -3.451 closest distance to " O   VAL A  67 " =    2.467
peak=   -3.447 closest distance to " O   HOH Z 380 " =    4.233
peak=   -3.447 closest distance to " O   HOH Z  79 " =    0.896
peak=   -3.446 closest distance to " OE1 GLN A  55 " =    1.268
peak=   -3.428 closest distance to " CE1 PHE A 130 " =    1.823
peak=   -3.426 closest distance to " O   HOH Z 164 " =    5.580
peak=   -3.424 closest distance to " N   GLY A 133 " =    1.945
peak=   -3.419 closest distance to " CA  LEU A 143 " =    0.860
peak=   -3.413 closest distance to " O   HOH Z  16 " =    2.446
peak=   -3.405 closest distance to " O   HOH Z 159 " =    1.042
peak=   -3.402 closest distance to " C   GLN A 144 " =    0.974
peak=   -3.402 closest distance to " O   GLY A 241 " =    2.234
peak=   -3.401 closest distance to " CA  GLN A  58 " =    0.934
peak=   -3.400 closest distance to " NE2 GLN A  73 " =    0.977
peak=   -3.398 closest distance to " O   HOH Z 340 " =    1.103
peak=   -3.393 closest distance to " CG  PHE A  59 " =    1.052
peak=   -3.391 closest distance to " CB  SER A 245 " =    2.147
peak=   -3.389 closest distance to " C   THR A 279 " =    1.246
peak=   -3.378 closest distance to " O   HOH Z 225 " =    2.377
peak=   -3.377 closest distance to " O   HOH Z 190 " =    1.005
peak=   -3.377 closest distance to " O   LEU A 143 " =    1.521
peak=   -3.373 closest distance to " O   HOH Z 337 " =    4.081
peak=   -3.373 closest distance to " O   HOH Z 191 " =    4.422
peak=   -3.369 closest distance to " CA  ASP A  27 " =    1.155
peak=   -3.364 closest distance to " O   HOH Z 360 " =    2.389
peak=   -3.363 closest distance to " CG AARG A 102 " =    2.081
peak=   -3.361 closest distance to " CA  LYS A 117 " =    0.972
peak=   -3.359 closest distance to " O   ILE A 120 " =    0.954
peak=   -3.356 closest distance to " CA  ASN A 127 " =    0.967
peak=   -3.352 closest distance to " O   HOH Z  67 " =    0.855
peak=   -3.350 closest distance to " O   HOH Z 219 " =    4.844
peak=   -3.346 closest distance to " CB  HIS A  86 " =    2.033
peak=   -3.337 closest distance to " O   GLY A  23 " =    0.928
peak=   -3.337 closest distance to " CD  GLU A   2 " =    1.645
peak=   -3.336 closest distance to " CD1 TYR A 169 " =    2.140
peak=   -3.333 closest distance to " O   HOH Z 156 " =    1.397
peak=   -3.326 closest distance to " NZ  LYS A 166 " =    1.348
peak=   -3.325 closest distance to " O   LEU A  25 " =    0.793
peak=   -3.321 closest distance to " C   GLY A  23 " =    0.809
peak=   -3.318 closest distance to " OG ASER A 258 " =    1.008
peak=   -3.316 closest distance to " C   THR A 264 " =    1.340
peak=   -3.311 closest distance to " O   ASN A 249 " =    1.628
peak=   -3.309 closest distance to " O   HOH Z 118 " =    3.765
peak=   -3.305 closest distance to " O   HOH Z  69 " =    1.346
peak=   -3.304 closest distance to " O   HOH Z  20 " =    3.190
peak=   -3.298 closest distance to " N   PHE A  59 " =    1.485
peak=   -3.298 closest distance to " O   HOH Z 424 " =    1.693
peak=   -3.283 closest distance to " CA  SER A 288 " =    1.209
peak=   -3.269 closest distance to " NE2 GLN A  88 " =    0.827
peak=   -3.267 closest distance to " O   HOH Z 344 " =    1.565
peak=   -3.265 closest distance to " O   TRP A 274 " =    0.968
peak=   -3.264 closest distance to " CB  ASN A  39 " =    2.141
peak=   -3.261 closest distance to " OD2 ASP A  27 " =    0.983
peak=   -3.259 closest distance to " O   HOH Z 416 " =    1.886
peak=   -3.257 closest distance to " CB  ALA A 291 " =    2.276
peak=   -3.256 closest distance to " OE1 GLN A 223 " =    1.821
peak=   -3.253 closest distance to " O   THR A  29 " =    0.851
peak=   -3.252 closest distance to " N   LYS A 289 " =    0.919
peak=   -3.251 closest distance to " O   HOH Z 407 " =    0.731
peak=   -3.249 closest distance to " CE3 TRP A  85 " =    2.260
peak=   -3.242 closest distance to " CG1 ILE A 263 " =    1.838
peak=   -3.235 closest distance to " O   HOH Z 399 " =    0.730
peak=   -3.227 closest distance to " CG  GLU A  53 " =    1.408
peak=   -3.226 closest distance to " O   HOH Z  31 " =    2.422
peak=   -3.226 closest distance to " O   TRP A  85 " =    2.000
peak=   -3.225 closest distance to " C   VAL A 265 " =    1.107
peak=   -3.223 closest distance to " O   HOH Z 166 " =    1.320
peak=   -3.219 closest distance to " C   PRO A  54 " =    1.205
peak=   -3.214 closest distance to " O   HOH Z 410 " =    1.861
peak=   -3.210 closest distance to " O   HOH Z  12 " =    1.868
peak=   -3.206 closest distance to " O   HOH Z  79 " =    1.464
peak=   -3.205 closest distance to " CD  LYS A 119 " =    0.937
peak=   -3.204 closest distance to " CA  GLY A 203 " =    1.286
peak=   -3.203 closest distance to " N   ARG A 275 " =    1.149
peak=   -3.202 closest distance to " O   LYS A 117 " =    1.542
peak=   -3.199 closest distance to " O   HOH Z 117 " =    1.244
peak=   -3.197 closest distance to " O   HOH Z 193 " =    1.309
peak=   -3.196 closest distance to " CD2 LEU A 261 " =    2.360
peak=   -3.196 closest distance to " OXT GLY A 302 " =    2.903
peak=   -3.188 closest distance to " SD  MET A  40 " =    1.805
peak=   -3.188 closest distance to " O   THR A 251 " =    1.632
peak=   -3.186 closest distance to " O   THR A   4 " =    1.218
peak=   -3.184 closest distance to " CG  GLU A   2 " =    1.405
peak=   -3.181 closest distance to " OD1 ASN A 285 " =    1.089
peak=   -3.172 closest distance to " O   GLY A  35 " =    1.274
peak=   -3.168 closest distance to " O   HOH Z 395 " =    4.806
peak=   -3.168 closest distance to " O   SER A  95 " =    1.469
peak=   -3.165 closest distance to " O   HOH Z  20 " =    4.791
peak=   -3.164 closest distance to " C   TRP A 274 " =    0.987
peak=   -3.163 closest distance to " O   HOH Z 424 " =    1.038
peak=   -3.154 closest distance to " O   ARG A  66 " =    1.196
peak=   -3.152 closest distance to " O   HOH Z 340 " =    0.801
peak=   -3.151 closest distance to " O   PHE A  38 " =    1.388
peak=   -3.151 closest distance to " O   PRO A 163 " =    0.884
peak=   -3.149 closest distance to " CB  MET A  40 " =    2.247
peak=   -3.146 closest distance to " O   SER A  99 " =    1.626
peak=   -3.145 closest distance to " OD1 ASP A 298 " =    2.518
peak=   -3.143 closest distance to " CG  GLU A  44 " =    1.011
peak=   -3.138 closest distance to " O   HOH Z 231 " =    1.139
peak=   -3.138 closest distance to " O   HOH Z  41 " =    2.019
peak=   -3.135 closest distance to " O   GLY A  80 " =    1.122
peak=   -3.132 closest distance to " O   HOH Z 222 " =    1.084
peak=   -3.129 closest distance to " O   HOH Z 413 " =    1.324
peak=   -3.127 closest distance to " O   HOH Z 422 " =    1.623
peak=   -3.120 closest distance to " O   HOH Z 313 " =    1.605
peak=   -3.117 closest distance to " O   VAL A 257 " =    0.924
peak=   -3.115 closest distance to " CA  ARG A 156 " =    1.055
peak=   -3.108 closest distance to " OD1 ASN A  39 " =    2.222
peak=   -3.107 closest distance to " O   HOH Z 396 " =    1.647
peak=   -3.102 closest distance to " C   ASN A 148 " =    1.370
peak=   -3.095 closest distance to " O   ASN A 285 " =    0.910
peak=   -3.092 closest distance to " CB  ASP A 286 " =    2.201
peak=   -3.092 closest distance to " OE1 GLN A 223 " =    1.837
peak=   -3.088 closest distance to " O   HOH Z 423 " =    3.225
peak=   -3.088 closest distance to " O   HOH Z 141 " =    1.040
peak=   -3.088 closest distance to " O   HOH Z  29 " =    1.211
peak=   -3.065 closest distance to " CD  PRO A 198 " =    1.273
peak=   -3.062 closest distance to " O   ALA A 161 " =    2.376
peak=   -3.060 closest distance to " OD2 ASP A 200 " =    1.725
peak=   -3.059 closest distance to " O   HOH Z 428 " =    2.807
peak=   -3.058 closest distance to " OD2 ASP A 162 " =    1.300
peak=   -3.056 closest distance to " NH2 ARG A 138 " =    1.396
peak=   -3.050 closest distance to " O   SER A 216 " =    1.236
peak=   -3.044 closest distance to " CG1BVAL A  41 " =    2.262
peak=   -3.043 closest distance to " OG  SER A  26 " =    1.673
peak=   -3.042 closest distance to " O   HOH Z  97 " =    3.856
peak=   -3.033 closest distance to " O   HOH Z 274 " =    2.564
peak=   -3.032 closest distance to " O   LEU A 281 " =    2.039
peak=   -3.026 closest distance to " CB  ALA A   7 " =    2.363
peak=   -3.024 closest distance to " O   HOH Z 221 " =    0.755
peak=   -3.015 closest distance to " O   HOH Z 198 " =    1.181
peak=   -3.011 closest distance to " O   HOH Z  60 " =    1.327
peak=   -2.969 closest distance to " CD  ARG A 138 " =    2.637

================= 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    :  0.5303 0.5231   6.318968e+00   6.311290e+00
   1_bss:  0.5250 0.5154   6.317259e+00   6.308567e+00
   1_xyz:  0.4732 0.4929   6.094543e+00   6.109963e+00
   1_adp:  0.4397 0.4936   6.067980e+00   6.106632e+00
   1_occ:  0.4392 0.4922   6.067319e+00   6.106290e+00
   2_bss:  0.4406 0.4896   6.069026e+00   6.106251e+00
   2_xyz:  0.3941 0.4561   5.995242e+00   6.069341e+00
   2_adp:  0.3780 0.4543   6.159171e+00   6.249611e+00
   2_occ:  0.3779 0.4542   6.158467e+00   6.249271e+00
   3_bss:  0.3768 0.4517   6.158497e+00   6.248167e+00
   3_xyz:  0.3205 0.3990   6.042274e+00   6.173369e+00
   3_adp:  0.3005 0.3798   6.001526e+00   6.148298e+00
   3_occ:  0.3002 0.3784   5.999928e+00   6.146939e+00
   4_bss:  0.2993 0.3772   5.996703e+00   6.144303e+00
   4_xyz:  0.2473 0.3109   5.830745e+00   6.004313e+00
   4_adp:  0.2252 0.2864   5.753449e+00   5.936827e+00
   4_occ:  0.2249 0.2857   5.752036e+00   5.935082e+00
   5_bss:  0.2244 0.2857   5.752595e+00   5.934668e+00
   5_xyz:  0.1851 0.2397   5.578763e+00   5.777872e+00
   5_adp:  0.1723 0.2253   5.514549e+00   5.712326e+00
   5_occ:  0.1721 0.2253   5.514012e+00   5.712385e+00
   5_bss:  0.1722 0.2253   5.514725e+00   5.712220e+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:  0.354  20.001   5.317   9.430   6.160   0.000   0.000   0.000
   1_xyz:  0.354  20.001   5.317   9.430   6.160   0.000   0.000   0.000
   1_adp:  0.354  20.001   5.317   9.430   6.160   0.000   0.000   0.000
   1_occ:  0.354  20.001   5.317   9.430   6.160   0.000   0.000   0.000
   2_bss:  0.315  50.000   3.726   6.468   4.842   0.000   0.000   0.000
   2_xyz:  0.315  50.000   3.726   6.468   4.842   0.000   0.000   0.000
   2_adp:  0.315  50.000   3.726   6.468   4.842   0.000   0.000   0.000
   2_occ:  0.315  50.000   3.726   6.468   4.842   0.000   0.000   0.000
   3_bss:  0.315  50.000   1.739   4.205   2.869   0.000   0.000   0.000
   3_xyz:  0.315  50.000   1.739   4.205   2.869   0.000   0.000   0.000
   3_adp:  0.315  50.000   1.739   4.205   2.869   0.000   0.000   0.000
   3_occ:  0.315  50.000   1.739   4.205   2.869   0.000   0.000   0.000
   4_bss:  0.320  50.000   0.676   2.977   1.765   0.000   0.000   0.000
   4_xyz:  0.320  50.000   0.676   2.977   1.765   0.000   0.000   0.000
   4_adp:  0.320  50.000   0.676   2.977   1.765   0.000   0.000   0.000
   4_occ:  0.320  50.000   0.676   2.977   1.765   0.000   0.000   0.000
   5_bss:  0.325  50.000  -0.510   1.800   0.923   0.000   0.000   0.000
   5_xyz:  0.325  50.000  -0.510   1.800   0.923   0.000   0.000   0.000
   5_adp:  0.325  50.000  -0.510   1.800   0.923   0.000   0.000   0.000
   5_occ:  0.325  50.000  -0.510   1.800   0.923   0.000   0.000   0.000
   5_bss:  0.324  45.537  -1.225   0.969   0.215   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.657 0.2681  0.3234    90168.953
   1_bss:  70.075 0.2614  0.3825    89121.923
   1_xyz:  67.544 0.2934  0.4221    81971.372
   1_adp:  65.496 0.3202  0.5149    80044.760
   1_occ:  65.860 0.3152  0.5033    79934.024
   2_bss:  65.581 0.3188  0.4809    79385.313
   2_xyz:  56.472 0.4365  0.6651    63984.283
   2_adp:  55.210 0.4527  0.7128    62379.562
   2_occ:  55.163 0.4532  0.7128    62195.815
   3_bss:  55.012 0.4550  0.6688    61765.276
   3_xyz:  46.059 0.5673  0.8251    46354.769
   3_adp:  42.850 0.6072  0.8606    42050.098
   3_occ:  42.706 0.6090  0.8629    41822.030
   4_bss:  42.451 0.6118  0.8323    41172.313
   4_xyz:  33.121 0.7218  0.9507    26655.335
   4_adp:  29.750 0.7602  0.9758    22478.936
   4_occ:  29.664 0.7611  0.9769    22393.522
   5_bss:  29.662 0.7612  0.9393    22380.548
   5_xyz:  24.023 0.8211  0.9848    15171.323
   5_adp:  21.825 0.8443  0.9946    13246.015
   5_occ:  21.809 0.8445  0.9950    13252.776
   5_bss:  21.779 0.8447  0.9694    13219.299
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.085   5.3170e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.085   5.3170e+01
   1_xyz:   2.072  0.017  0.120 18.968  0.008  4.104   2.0915e-01
   1_adp:   2.072  0.017  0.120 18.968  0.008  4.104   2.0915e-01
   1_occ:   2.072  0.017  0.120 18.968  0.008  4.104   2.0915e-01
   2_bss:   2.072  0.017  0.120 18.968  0.008  4.104   2.0915e-01
   2_xyz:   1.406  0.010  0.089 18.235  0.006  4.099   1.3222e-01
   2_adp:   1.406  0.010  0.089 18.235  0.006  4.099   1.3222e-01
   2_occ:   1.406  0.010  0.089 18.235  0.006  4.099   1.3222e-01
   3_bss:   1.406  0.010  0.089 18.235  0.006  4.099   1.3222e-01
   3_xyz:   1.485  0.011  0.103 18.107  0.006  4.099   1.3843e-01
   3_adp:   1.485  0.011  0.103 18.107  0.006  4.099   1.3843e-01
   3_occ:   1.485  0.011  0.103 18.107  0.006  4.099   1.3843e-01
   4_bss:   1.485  0.011  0.103 18.107  0.006  4.099   1.3843e-01
   4_xyz:   1.143  0.008  0.073 16.435  0.005  4.102   8.7970e-02
   4_adp:   1.143  0.008  0.073 16.435  0.005  4.102   8.7970e-02
   4_occ:   1.143  0.008  0.073 16.435  0.005  4.102   8.7970e-02
   5_bss:   1.143  0.008  0.073 16.435  0.005  4.102   8.7970e-02
   5_xyz:   1.077  0.007  0.076 15.691  0.004  4.115   7.0137e-02
   5_adp:   1.077  0.007  0.076 15.691  0.004  4.115   7.0137e-02
   5_occ:   1.077  0.007  0.076 15.691  0.004  4.115   7.0137e-02
   5_bss:   1.077  0.007  0.076 15.691  0.004  4.115   7.0137e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.883   6.8792e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.883   6.8792e+00
   1_xyz:  17.578  0.188  0.605 87.898  0.052  1.955   1.2474e-01
   1_adp:  17.578  0.188  0.605 87.898  0.052  1.955   1.2474e-01
   1_occ:  17.578  0.188  0.605 87.898  0.052  1.955   1.2474e-01
   2_bss:  17.578  0.188  0.605 87.898  0.052  1.955   1.2474e-01
   2_xyz:   8.681  0.118  0.304 89.905  0.067  2.048   9.2481e-02
   2_adp:   8.681  0.118  0.304 89.905  0.067  2.048   9.2481e-02
   2_occ:   8.681  0.118  0.304 89.905  0.067  2.048   9.2481e-02
   3_bss:   8.681  0.118  0.304 89.905  0.067  2.048   9.2481e-02
   3_xyz:   9.123  0.070  0.394 85.394  0.049  2.135   1.1286e-01
   3_adp:   9.123  0.070  0.394 85.394  0.049  2.135   1.1286e-01
   3_occ:   9.123  0.070  0.394 85.394  0.049  2.135   1.1286e-01
   4_bss:   9.123  0.070  0.394 85.394  0.049  2.135   1.1286e-01
   4_xyz:   7.025  0.060  0.269 82.624  0.033  2.194   1.3395e-01
   4_adp:   7.025  0.060  0.269 82.624  0.033  2.194   1.3395e-01
   4_occ:   7.025  0.060  0.269 82.624  0.033  2.194   1.3395e-01
   5_bss:   7.025  0.060  0.269 82.624  0.033  2.194   1.3395e-01
   5_xyz:   7.034  0.043  0.294 85.214  0.034  2.243   8.4288e-02
   5_adp:   7.034  0.043  0.294 85.214  0.034  2.243   8.4288e-02
   5_occ:   7.034  0.043  0.294 85.214  0.034  2.243   8.4288e-02
   5_bss:   7.034  0.043  0.294 85.214  0.034  2.243   8.4288e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 110.78   0.00  16.80  94.94   0.00  15.57 110.78   0.00  23.50
   1_occ: 110.78   0.00  16.80  94.94   0.00  15.57 110.78   0.00  23.50
   2_bss: 110.78   0.00  16.80  94.94   0.00  15.57 110.78   0.00  23.50
   2_xyz: 110.78   0.00  16.80  94.94   0.00  15.57 110.78   0.00  23.50
   2_adp: 118.61   0.00  17.80 118.61   0.00  16.20 109.46   0.00  26.51
   2_occ: 118.61   0.00  17.80 118.61   0.00  16.20 109.46   0.00  26.51
   3_bss: 118.61   0.00  17.80 118.61   0.00  16.20 109.46   0.00  26.51
   3_xyz: 118.61   0.00  17.80 118.61   0.00  16.20 109.46   0.00  26.51
   3_adp:  93.66   0.00  16.55  79.67   0.00  13.98  93.66   0.00  30.52
   3_occ:  93.66   0.00  16.55  79.67   0.00  13.98  93.66   0.00  30.52
   4_bss:  93.66   0.00  16.55  79.67   0.00  13.98  93.66   0.00  30.52
   4_xyz:  93.66   0.00  16.55  79.67   0.00  13.98  93.66   0.00  30.52
   4_adp: 103.99   0.00  17.13  98.25   0.00  13.05 103.99   2.68  39.34
   4_occ: 103.99   0.00  17.13  98.25   0.00  13.05 103.99   2.68  39.34
   5_bss: 103.99   0.00  17.13  98.25   0.00  13.05 103.99   2.68  39.34
   5_xyz: 103.99   0.00  17.13  98.25   0.00  13.05 103.99   2.68  39.34
   5_adp: 106.62   0.00  16.79 101.26   0.00  12.07 106.62   3.25  42.50
   5_occ: 106.62   0.00  16.79 101.26   0.00  12.07 106.62   3.25  42.50
   5_bss: 106.66   0.04  16.83 101.30   0.04  12.11 106.66   3.29  42.54
------------------------------------------------------------------------
 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:    1.201    0.020    0.440
   1_adp:    1.201    0.020    0.440
   1_occ:    1.201    0.020    0.440
   2_bss:    1.201    0.020    0.440
   2_xyz:    2.263    0.020    0.617
   2_adp:    2.263    0.020    0.617
   2_occ:    2.263    0.020    0.617
   3_bss:    2.263    0.020    0.617
   3_xyz:    2.181    0.051    0.804
   3_adp:    2.181    0.051    0.804
   3_occ:    2.181    0.051    0.804
   4_bss:    2.181    0.051    0.804
   4_xyz:    2.252    0.068    0.923
   4_adp:    2.252    0.068    0.923
   4_occ:    2.252    0.068    0.923
   5_bss:    2.252    0.068    0.923
   5_xyz:    2.266    0.067    1.008
   5_adp:    2.266    0.067    1.008
   5_occ:    2.266    0.067    1.008
   5_bss:    2.266    0.067    1.008
------------------------------------------------------------------------

CPU time actual refinement: 360.61


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/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_111/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_111/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 360.46 
  Macro-tasks:
    bulk solvent and scale       = 41.85  
    individual site refinement   = 165.21 
    weights calculation          = 31.97  
    collect and process          = 6.09   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 245.23 
  Micro-tasks:
    mask                            = 3.05   
    f_calc                          = 114.84 
    alpha_beta                      = 8.21   
    target                          = 1.10   
    gradients_wrt_atomic_parameters = 127.63 
    fmodel                         = 7.20   
    r_factors                      = 0.31   
    phase_errors                   = 9.15   
    foms                           = 0.27   
    TOTAL for micro-tasks          = 271.76 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.006 micro seconds
Total CPU time: 6.24 minutes
from_scatterers_fft:    633 calls, 114.45 s
gradients_fft:          577 calls, 113.84 s

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

# Date 2008-01-16 Time 00:45:57 PST -0800 (1200473157.36 s)
Start R-work = 0.5303, R-free = 0.5231 (no bulk solvent and anisotropic scale)
Final R-work = 0.1879, R-free = 0.2410 (no bulk solvent and anisotropic scale)

Start R-work = 0.5250, R-free = 0.5154
Final R-work = 0.1722, R-free = 0.2253