# Date 2008-01-16 Time 00:57:50 PST -0800 (1200473870.47 s)
#phil __OFF__

Command line arguments: "../234.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 8424
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 234

-------------------------------------------------------------------------------
  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: (68.845, 48.1033, 85.5261, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (68.845, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0137 1.9607
Completeness in resolution range: 0.935348
Completeness with d_max=infinity: 0.932543

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0137
                             d_min =   1.9607

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: (68.845, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0137 1.9607
Completeness in resolution range: 0.935348
Completeness with d_max=infinity: 0.932543

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0141 -  4.1964 [2204/2233]  1980   224  10.2%
  bin  2:  4.1964 -  3.3429 [2107/2130]  1897   210  10.0%
  bin  3:  3.3429 -  2.9238 [2076/2101]  1871   205   9.9%
  bin  4:  2.9238 -  2.6581 [2056/2083]  1852   204   9.9%
  bin  5:  2.6581 -  2.4685 [2050/2083]  1840   210  10.2%
  bin  6:  2.4685 -  2.3235 [2052/2080]  1858   194   9.5%
  bin  7:  2.3235 -  2.2075 [2034/2070]  1826   208  10.2%
  bin  8:  2.2075 -  2.1117 [2009/2051]  1808   201  10.0%
  bin  9:  2.1117 -  2.0306 [1964/2044]  1769   195   9.9%
  bin 10:  2.0306 -  1.9607 [1037/2068]   929   108  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.14 -     1.90: 13
        1.90 -     2.65: 111
        2.65 -     3.40: 4369
        3.40 -     4.15: 9411
        4.15 -     4.90: 14582
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  18 " - " O   HOH Z 102 "  1.144 3.040 -x+1,y+1/2,-z+1/2
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.426 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 109 " - " O   HOH Z 417 "  1.515 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  81 " - " O   HOH Z 186 "  1.587 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  69 " - " O   HOH Z 357 "  1.663 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28481 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_234/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/model_refine_001.geo

CPU time processing inputs: 9.74


============================ 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 = 68.845 48.10325 85.5261 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: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5150   r_free= 0.4998   ksol= 0.00   Bsol= 0.00   scale= 0.769    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.310478                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.6808 0.99   1429  159 0.4345 0.4397       6.663       6.708|
|  2:  4.6808 -  3.7341 0.99   1367  151 0.4584 0.4519      6.8749      6.8832|
|  3:  3.7341 -  3.2677 0.99   1361  151 0.4963 0.4677      6.7307      6.7379|
|  4:  3.2677 -  2.9714 0.98   1314  146 0.5045 0.4516        6.55      6.4836|
|  5:  2.9714 -  2.7598 0.99   1343  150 0.5526 0.5541      6.3927      6.4024|
|  6:  2.7598 -  2.5980 0.99   1330  146 0.5418 0.4923      6.2981      6.1825|
|  7:  2.5980 -  2.4685 0.98   1296  150 0.5424 0.5191      6.2601       6.216|
|  8:  2.4685 -  2.3615 0.98   1328  137 0.5385 0.5186      6.1831      6.2006|
|  9:  2.3615 -  2.2709 0.99   1301  147 0.5606 0.5718      6.1319      6.1637|
| 10:  2.2709 -  2.1928 0.99   1306  139 0.5459 0.5615      6.1141      6.1267|
| 11:  2.1928 -  2.1244 0.97   1320  150 0.5491 0.5609      6.0272      6.0499|
| 12:  2.1244 -  2.0638 0.98   1266  149 0.5415 0.4933       5.959      5.9813|
| 13:  2.0638 -  2.0096 0.89   1176  129 0.5422 0.5373      5.8867       5.848|
| 14:  2.0096 -  1.9607 0.38    493   55 0.5857 0.5125      5.8736      5.7137|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.6808  1429   159  0.59  43.46   0.78     0.62     104093.33|
|  2:  4.6808 -  3.7341  1367   151  0.61  42.84   0.85     0.67     140737.35|
|  3:  3.7341 -  3.2677  1361   151  0.51  51.45   0.81     0.64     142765.12|
|  4:  3.2677 -  2.9714  1314   146  0.44  56.34   0.78     0.54     114185.40|
|  5:  2.9714 -  2.7598  1343   150  0.33  65.46   0.71     0.41      94269.25|
|  6:  2.7598 -  2.5980  1330   146  0.28  69.26   0.70     0.32      80547.08|
|  7:  2.5980 -  2.4685  1296   150  0.23  72.71   0.71     0.27      76473.91|
|  8:  2.4685 -  2.3615  1328   137  0.24  71.97   0.71     0.29      67277.89|
|  9:  2.3615 -  2.2709  1301   147  0.25  71.22   0.70     0.32      62086.89|
| 10:  2.2709 -  2.1928  1306   139  0.25  71.37   0.74     0.30      54782.87|
| 11:  2.1928 -  2.1244  1320   150  0.24  72.42   0.73     0.31      52335.88|
| 12:  2.1244 -  2.0638  1266   149  0.22  73.47   0.73     0.30      48789.69|
| 13:  2.0638 -  2.0096  1176   129  0.23  72.91   0.74     0.30      41661.60|
| 14:  2.0096 -  1.9607   493    55  0.24  71.81   0.70     0.27      30899.86|
|alpha:            min =        0.27 max =            0.67 mean =         0.41|
|beta:             min =    30899.86 max =       142765.12 mean =     82533.58|
|figures of merit: min =        0.00 max =            1.00 mean =         0.34|
|phase err.(work): min =        0.00 max =           90.00 mean =        64.10|
|phase err.(test): min =        0.00 max =           89.97 mean =        64.04|
|-----------------------------------------------------------------------------|

============================== 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 = 24.561979             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.135   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.976515              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.482   (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 |  0.823 -  1.230:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.230 -  1.638:        7 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.638 -  2.046:       45 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.046 -  2.454:      370 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.454 -  2.861:     1135 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.861 -  3.269:     2332 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.269 -  3.677:     3867 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.677 -  4.084:     5265 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.084 -  4.492:     7032 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.492 -  4.900:     8442 |
|-----------------------------------------------------------------------------|
|-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 |       53.525 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.087    4.900  0.823 |       2.725 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    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 = 11.709)------------------------------------------|
|    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: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5196   r_free= 0.5038   ksol= 0.00   Bsol= 0.00   scale= 0.740    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.310782                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5085   r_free= 0.4939   ksol= 0.32   Bsol= 0.00   scale= 0.961    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.04,11.80,7.14,0.00,0.00,0.00); trace/3= 8.66                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.305162                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.151355             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.619   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.043098              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.701   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5085      final r-factor (work) = 0.4497          |
| start r-factor (free) = 0.4939      final r-factor (free) = 0.4658          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 126.5472 = 23.15 * 0.50 * 6.3082 + 1.00 * 53.5250                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.6321 = 23.15 * 0.50 * 6.2597 + 1.00 * 0.1716                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4497      final r-factor (work) = 0.4092          |
| start r-factor (free) = 0.4658      final r-factor (free) = 0.4628          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.8040 = 2.04 * 1.00 * 6.2597 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.3904 = 2.04 * 1.00 * 6.0532 + 1.00 * 0.0232                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.38  16.40    None  None   None       |
|    all(noH): 2823   0      0.00    100.38  16.40    None  None   None       |
|    Sol.    : 438    0      0.00    100.38  25.39    None  None   None       |
|    Mac.    : 2385   0      0.00    76.59   14.75    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 -  10.038: 1156   |   5:    50.190 -  60.227:   54        |
|      1:    10.038 -  20.076:  815   |   6:    60.227 -  70.265:   25        |
|      2:    20.076 -  30.114:  437   |   7:    70.265 -  80.303:   11        |
|      3:    30.114 -  40.152:  213   |   8:    80.303 -  90.341:    5        |
|      4:    40.152 -  50.190:  105   |   9:    90.341 - 100.379:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4092 r_free = 0.4628             target_work(ml) = 6.042         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4085 r_free = 0.4619             target_work(ml) = 6.041         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4085   r_free= 0.4619   ksol= 0.32   Bsol= 0.00   scale= 1.106    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.04,11.80,7.14,0.00,0.00,0.00); trace/3= 8.66                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.040982                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4075   r_free= 0.4570   ksol= 0.29   Bsol= 20.00   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.49,6.97,4.34,0.00,0.00,0.00); trace/3= 4.93                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.041638                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.695744             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.767  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.742319              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.328  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4075      final r-factor (work) = 0.3514          |
| start r-factor (free) = 0.4570      final r-factor (free) = 0.4138          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.6037 = 13.70 * 0.50 * 6.0505 + 1.00 * 0.1708                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.0748 = 13.70 * 0.50 * 5.9824 + 1.00 * 0.1084                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3514      final r-factor (work) = 0.3390          |
| start r-factor (free) = 0.4138      final r-factor (free) = 0.4028          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4649 = 0.74 * 1.00 * 5.9824 + 1.00 * 0.0241                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5408 = 0.74 * 1.00 * 6.0938 + 1.00 * 0.0173                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.21   15.95    None  None   None       |
|    all(noH): 2823   0      0.00    98.21   15.95    None  None   None       |
|    Sol.    : 438    0      0.00    98.21   27.39    None  None   None       |
|    Mac.    : 2385   0      0.00    81.26   13.85    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 -   9.821: 1155   |   5:    49.106 -  58.927:   35        |
|      1:     9.821 -  19.642:  836   |   6:    58.927 -  68.748:   15        |
|      2:    19.642 -  29.464:  438   |   7:    68.748 -  78.569:    6        |
|      3:    29.464 -  39.285:  240   |   8:    78.569 -  88.391:    7        |
|      4:    39.285 -  49.106:   89   |   9:    88.391 -  98.212:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3390 r_free = 0.4028             target_work(ml) = 6.085         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3388 r_free = 0.4024             target_work(ml) = 6.084         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3388   r_free= 0.4024   ksol= 0.29   Bsol= 20.00   scale= 1.063   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.49,6.97,4.34,0.00,0.00,0.00); trace/3= 4.93                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.083935                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3374   r_free= 0.4014   ksol= 0.31   Bsol= 47.80   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.40,4.54,2.42,0.00,0.00,0.00); trace/3= 2.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.084549                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.740540              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.768  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.595860              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 105.927  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3374      final r-factor (work) = 0.2890          |
| start r-factor (free) = 0.4014      final r-factor (free) = 0.3513          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.6459 = 6.74 * 0.50 * 6.0937 + 1.00 * 0.1084                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.4018 = 6.74 * 0.50 * 6.0294 + 1.00 * 0.0812                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2890      final r-factor (work) = 0.2727          |
| start r-factor (free) = 0.3513      final r-factor (free) = 0.3402          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6072 = 0.60 * 1.00 * 6.0294 + 1.00 * 0.0146                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5516 = 0.60 * 1.00 * 5.9402 + 1.00 * 0.0121                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.66  15.89    None  None   None       |
|    all(noH): 2823   0      0.00    102.66  15.89    None  None   None       |
|    Sol.    : 438    0      1.82    102.66  32.19    None  None   None       |
|    Mac.    : 2385   0      0.00    85.76   12.90    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 -  10.266: 1272   |   5:    51.330 -  61.595:   42        |
|      1:    10.266 -  20.532:  812   |   6:    61.595 -  71.861:   17        |
|      2:    20.532 -  30.798:  358   |   7:    71.861 -  82.127:    8        |
|      3:    30.798 -  41.064:  198   |   8:    82.127 -  92.393:    4        |
|      4:    41.064 -  51.330:  111   |   9:    92.393 - 102.659:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2727 r_free = 0.3402             target_work(ml) = 5.928         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2724 r_free = 0.3402             target_work(ml) = 5.927         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2724   r_free= 0.3402   ksol= 0.31   Bsol= 47.80   scale= 1.036   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.40,4.54,2.42,0.00,0.00,0.00); trace/3= 2.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.927235                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2725   r_free= 0.3399   ksol= 0.31   Bsol= 47.80   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,3.54,1.71,0.00,0.00,0.00); trace/3= 1.86                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.927502                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.975082              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.090  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.444808              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 161.147  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2725      final r-factor (work) = 0.2144          |
| start r-factor (free) = 0.3399      final r-factor (free) = 0.2676          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.8280 = 5.98 * 0.50 * 5.9403 + 1.00 * 0.0812                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.5105 = 5.98 * 0.50 * 5.8327 + 1.00 * 0.0851                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2144      final r-factor (work) = 0.1952          |
| start r-factor (free) = 0.2676      final r-factor (free) = 0.2468          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6065 = 0.44 * 1.00 * 5.8327 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5297 = 0.44 * 1.00 * 5.6615 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.08   15.90    None  None   None       |
|    all(noH): 2823   0      0.00    91.08   15.90    None  None   None       |
|    Sol.    : 438    0      2.62    91.08   37.87    None  None   None       |
|    Mac.    : 2385   0      0.00    91.04   11.87    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 -   9.108: 1235   |   5:    45.541 -  54.649:   92        |
|      1:     9.108 -  18.216:  825   |   6:    54.649 -  63.757:   45        |
|      2:    18.216 -  27.324:  280   |   7:    63.757 -  72.865:   30        |
|      3:    27.324 -  36.433:  173   |   8:    72.865 -  81.973:    9        |
|      4:    36.433 -  45.541:  125   |   9:    81.973 -  91.081:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1952 r_free = 0.2468             target_work(ml) = 5.627         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1950 r_free = 0.2471             target_work(ml) = 5.627         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1950   r_free= 0.2471   ksol= 0.31   Bsol= 47.80   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,3.54,1.71,0.00,0.00,0.00); trace/3= 1.86                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.626505                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1944   r_free= 0.2469   ksol= 0.32   Bsol= 48.61   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.53,1.85,0.94,0.00,0.00,0.00); trace/3= 0.75                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.627372                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.679382              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.647  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.142658              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.554  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1944      final r-factor (work) = 0.1586          |
| start r-factor (free) = 0.2469      final r-factor (free) = 0.2051          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6750 = 2.68 * 0.50 * 5.6654 + 1.00 * 0.0851                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4911 = 2.68 * 0.50 * 5.5401 + 1.00 * 0.0691                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1586      final r-factor (work) = 0.1518          |
| start r-factor (free) = 0.2051      final r-factor (free) = 0.1940          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8018 = 0.14 * 1.00 * 5.5401 + 1.00 * 0.0115                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.7806 = 0.14 * 1.00 * 5.4157 + 1.00 * 0.0080                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.23    88.08   15.11    None  None   None       |
|    all(noH): 2823   0      1.23    88.08   15.11    None  None   None       |
|    Sol.    : 438    0      4.13    88.08   36.79    None  None   None       |
|    Mac.    : 2385   0      1.23    86.84   11.13    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.227 -   9.912: 1398   |   5:    44.653 -  53.338:   88        |
|      1:     9.912 -  18.597:  803   |   6:    53.338 -  62.023:   50        |
|      2:    18.597 -  27.282:  202   |   7:    62.023 -  70.708:    8        |
|      3:    27.282 -  35.968:  129   |   8:    70.708 -  79.393:   13        |
|      4:    35.968 -  44.653:  126   |   9:    79.393 -  88.079:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1518 r_free = 0.1940             target_work(ml) = 5.386         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1516 r_free = 0.1940             target_work(ml) = 5.385         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1516   r_free= 0.1940   ksol= 0.32   Bsol= 48.61   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.53,1.85,0.94,0.00,0.00,0.00); trace/3= 0.75                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.385373                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.6808 0.99   1429  159 0.1101 0.1512      5.4837      5.6753|
|  2:  4.6808 -  3.7341 0.99   1367  151 0.1068 0.1319      5.6235      5.8284|
|  3:  3.7341 -  3.2677 0.99   1361  151 0.1427 0.1912      5.7177      5.9944|
|  4:  3.2677 -  2.9714 0.98   1314  146 0.1664 0.2034      5.6936      5.8493|
|  5:  2.9714 -  2.7598 0.99   1343  150 0.1866 0.2009      5.5862      5.6709|
|  6:  2.7598 -  2.5980 0.99   1330  146 0.1715 0.2509      5.4693      5.6671|
|  7:  2.5980 -  2.4685 0.98   1296  150 0.1758 0.1926      5.4172      5.5116|
|  8:  2.4685 -  2.3615 0.98   1328  137 0.1715 0.2036      5.3308      5.4893|
|  9:  2.3615 -  2.2709 0.99   1301  147 0.1654 0.2284      5.2599      5.4999|
| 10:  2.2709 -  2.1928 0.99   1306  139 0.1642 0.2125      5.2485      5.4133|
| 11:  2.1928 -  2.1244 0.97   1320  150 0.1565 0.2298      5.1403      5.4282|
| 12:  2.1244 -  2.0638 0.98   1266  149 0.1643 0.2062      5.0993      5.3193|
| 13:  2.0638 -  2.0096 0.89   1176  129 0.1554 0.2217      5.0212      5.2502|
| 14:  2.0096 -  1.9607 0.38    493   55 0.1445 0.2014      4.9441      5.0576|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.6808  1429   159  0.93  10.86   0.98     0.96       9183.47|
|  2:  4.6808 -  3.7341  1367   151  0.94  10.63   1.03     1.02      12899.14|
|  3:  3.7341 -  3.2677  1361   151  0.90  15.53   1.03     1.01      16302.35|
|  4:  3.2677 -  2.9714  1314   146  0.88  17.82   1.02     1.02      15555.88|
|  5:  2.9714 -  2.7598  1343   150  0.85  21.01   1.01     0.98      13262.37|
|  6:  2.7598 -  2.5980  1330   146  0.86  20.77   0.99     0.94      10847.91|
|  7:  2.5980 -  2.4685  1296   150  0.87  19.88   1.00     0.96       9079.83|
|  8:  2.4685 -  2.3615  1328   137  0.87  19.52   1.03     1.01       8066.49|
|  9:  2.3615 -  2.2709  1301   147  0.87  20.08   1.03     0.98       7307.21|
| 10:  2.2709 -  2.1928  1306   139  0.86  21.01   1.04     1.00       7525.03|
| 11:  2.1928 -  2.1244  1320   150  0.87  20.10   1.03     0.99       6193.84|
| 12:  2.1244 -  2.0638  1266   149  0.87  20.01   1.03     1.01       5571.82|
| 13:  2.0638 -  2.0096  1176   129  0.87  19.99   1.03     1.03       4931.30|
| 14:  2.0096 -  1.9607   493    55  0.86  20.04   1.01     0.95       4307.48|
|alpha:            min =        0.94 max =            1.03 mean =         0.99|
|beta:             min =     4307.48 max =        16302.35 mean =      9676.12|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.87 mean =        18.20|
|phase err.(test): min =        0.00 max =           89.82 mean =        17.68|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1519   r_free= 0.1941   ksol= 0.32   Bsol= 47.44   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,0.87,0.43,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.387191                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1519   r_free= 0.1941   ksol= 0.32   Bsol= 47.44   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,0.87,0.43,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.387191                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.6808 0.99   1429  159 0.1128 0.1502      5.4957      5.6725|
|  2:  4.6808 -  3.7341 0.99   1367  151 0.1082 0.1337      5.6324      5.8414|
|  3:  3.7341 -  3.2677 0.99   1361  151 0.1430 0.1917      5.7225      5.9932|
|  4:  3.2677 -  2.9714 0.98   1314  146 0.1671 0.2029       5.695      5.8459|
|  5:  2.9714 -  2.7598 0.99   1343  150 0.1867 0.2004      5.5863      5.6723|
|  6:  2.7598 -  2.5980 0.99   1330  146 0.1717 0.2487      5.4682      5.6631|
|  7:  2.5980 -  2.4685 0.98   1296  150 0.1754 0.1931      5.4156      5.5102|
|  8:  2.4685 -  2.3615 0.98   1328  137 0.1713 0.2041      5.3302      5.4926|
|  9:  2.3615 -  2.2709 0.99   1301  147 0.1652 0.2281      5.2586      5.4969|
| 10:  2.2709 -  2.1928 0.99   1306  139 0.1639 0.2128      5.2481      5.4142|
| 11:  2.1928 -  2.1244 0.97   1320  150 0.1559 0.2303      5.1397      5.4281|
| 12:  2.1244 -  2.0638 0.98   1266  149 0.1644 0.2068      5.1009      5.3217|
| 13:  2.0638 -  2.0096 0.89   1176  129 0.1551 0.2214      5.0213      5.2522|
| 14:  2.0096 -  1.9607 0.38    493   55 0.1443 0.1998      4.9432       5.054|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.6808  1429   159  0.92  11.01   0.97     0.95       9174.32|
|  2:  4.6808 -  3.7341  1367   151  0.93  10.71   1.02     1.01      13018.84|
|  3:  3.7341 -  3.2677  1361   151  0.90  15.59   1.02     1.00      16493.56|
|  4:  3.2677 -  2.9714  1314   146  0.89  17.77   1.01     1.00      15489.93|
|  5:  2.9714 -  2.7598  1343   150  0.86  20.93   0.99     0.96      13190.56|
|  6:  2.7598 -  2.5980  1330   146  0.86  20.71   0.97     0.92      10819.25|
|  7:  2.5980 -  2.4685  1296   150  0.87  19.85   0.98     0.93       9051.63|
|  8:  2.4685 -  2.3615  1328   137  0.87  19.52   1.01     0.98       8065.06|
|  9:  2.3615 -  2.2709  1301   147  0.87  20.07   1.00     0.96       7303.04|
| 10:  2.2709 -  2.1928  1306   139  0.86  20.99   1.01     0.97       7521.18|
| 11:  2.1928 -  2.1244  1320   150  0.87  20.10   1.00     0.96       6204.80|
| 12:  2.1244 -  2.0638  1266   149  0.87  20.03   1.00     0.98       5591.96|
| 13:  2.0638 -  2.0096  1176   129  0.87  20.01   1.00     1.00       4941.51|
| 14:  2.0096 -  1.9607   493    55  0.86  20.05   0.98     0.92       4305.39|
|alpha:            min =        0.92 max =            1.01 mean =         0.97|
|beta:             min =     4305.39 max =        16493.56 mean =      9686.99|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           90.00 mean =        18.21|
|phase err.(test): min =        0.00 max =           89.46 mean =        17.70|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.709)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.39    88.24   15.27    None  None   None       |
|    all(noH): 2823   0      1.39    88.24   15.27    None  None   None       |
|    Sol.    : 438    0      4.30    88.24   36.95    None  None   None       |
|    Mac.    : 2385   0      1.39    87.00   11.29    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.390 -  10.075: 1398   |   5:    44.816 -  53.501:   88        |
|      1:    10.075 -  18.760:  803   |   6:    53.501 -  62.186:   50        |
|      2:    18.760 -  27.446:  202   |   7:    62.186 -  70.871:    8        |
|      3:    27.446 -  36.131:  129   |   8:    70.871 -  79.557:   13        |
|      4:    36.131 -  44.816:  126   |   9:    79.557 -  88.242:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 341         
Filter by distance & map next to the model:
   mapped sites are within: 0.659 - 5.319
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 340 from: 341
   mapped sites are within: 0.719 - 5.319

peak=    8.394 closest distance to " CB  VAL A 230 " =    1.425
peak=    7.642 closest distance to " O   HOH Z 135 " =    1.670
peak=    6.872 closest distance to " CG1 ILE A 234 " =    1.477
peak=    6.729 closest distance to " O   HOH Z  57 " =    1.128
peak=    6.310 closest distance to " CG2 VAL A 296 " =    1.361
peak=    6.229 closest distance to " O   ASN A 285 " =    1.010
peak=    6.143 closest distance to " O   HOH Z  46 " =    1.623
peak=    6.084 closest distance to " O   HOH Z 159 " =    1.163
peak=    5.639 closest distance to " CG  GLN A  77 " =    1.047
peak=    5.636 closest distance to " CG  LEU A   5 " =    1.466
peak=    5.468 closest distance to " NZ  LYS A  76 " =    1.114
peak=    5.271 closest distance to " OD1 ASN A 301 " =    1.025
peak=    5.263 closest distance to " CB  ARG A 275 " =    1.001
peak=    5.141 closest distance to " O   HOH Z 210 " =    1.612
peak=    5.103 closest distance to " O   HOH Z 126 " =    1.614
peak=    4.994 closest distance to " O   HOH Z 116 " =    1.699
peak=    4.992 closest distance to " CG AARG A 275 " =    1.276
peak=    4.952 closest distance to " O   HOH Z 247 " =    1.548
peak=    4.942 closest distance to " CB  GLN A  73 " =    1.213
peak=    4.927 closest distance to " O   HOH Z 422 " =    1.155
peak=    4.855 closest distance to " O   HOH Z 403 " =    1.969
peak=    4.853 closest distance to " O   HOH Z 146 " =    1.793
peak=    4.773 closest distance to " O   GLN A  11 " =    0.962
peak=    4.753 closest distance to " O   HOH Z 249 " =    1.434
peak=    4.698 closest distance to " O   HOH Z 144 " =    1.813
peak=    4.694 closest distance to " CB  ASN A 285 " =    1.125
peak=    4.660 closest distance to " O   HOH Z 389 " =    2.021
peak=    4.631 closest distance to " O   HOH Z 128 " =    1.891
peak=    4.624 closest distance to " O   HOH Z 404 " =    1.389
peak=    4.606 closest distance to " OE1 GLN A  11 " =    1.972
peak=    4.571 closest distance to " OD1 ASN A  60 " =    1.053
peak=    4.571 closest distance to " NH1 ARG A  36 " =    1.145
peak=    4.556 closest distance to " O   HOH Z 193 " =    1.633
peak=    4.497 closest distance to " O   HOH Z 278 " =    1.249
peak=    4.439 closest distance to " CD2 TRP A 179 " =    1.273
peak=    4.431 closest distance to " CD  ARG A  36 " =    1.488
peak=    4.404 closest distance to " O   HOH Z 395 " =    1.652
peak=    4.401 closest distance to " NH2 ARG A 156 " =    1.217
peak=    4.372 closest distance to " O   HOH Z 272 " =    1.456
peak=    4.372 closest distance to " O   HOH Z 137 " =    1.048
peak=    4.370 closest distance to " O   HOH Z 142 " =    1.789
peak=    4.348 closest distance to " OE1 GLU A   2 " =    1.744
peak=    4.344 closest distance to " O   HOH Z  48 " =    1.555
peak=    4.343 closest distance to " CA  ILE A 120 " =    1.286
peak=    4.342 closest distance to " O   HOH Z 102 " =    1.529
peak=    4.330 closest distance to " CB  VAL A 296 " =    1.068
peak=    4.293 closest distance to " N   ASP A 298 " =    0.977
peak=    4.256 closest distance to " O   HOH Z 433 " =    1.895
peak=    4.246 closest distance to " O   HOH Z 425 " =    1.666
peak=    4.237 closest distance to " O   HOH Z  44 " =    2.150
peak=    4.226 closest distance to " O   HOH Z 236 " =    1.726
peak=    4.226 closest distance to " ND1 HIS A  81 " =    1.389
peak=    4.216 closest distance to " CD2 LEU A 228 " =    1.189
peak=    4.210 closest distance to " CG  ARG A  66 " =    1.141
peak=    4.206 closest distance to " O   HOH Z 411 " =    3.427
peak=    4.198 closest distance to " CB  GLU A 277 " =    0.967
peak=    4.193 closest distance to " O   LEU A  25 " =    1.095
peak=    4.180 closest distance to " O   HOH Z 435 " =    1.987
peak=    4.172 closest distance to " O   HOH Z 124 " =    1.767
peak=    4.170 closest distance to " CB  SER A  63 " =    1.256
peak=    4.153 closest distance to " O   HOH Z 156 " =    2.942
peak=    4.151 closest distance to " CD  GLN A  73 " =    1.259
peak=    4.127 closest distance to " CA  VAL A  41 " =    0.948
peak=    4.124 closest distance to " CB  SER A  62 " =    1.116
peak=    4.116 closest distance to " O   HOH Z  40 " =    2.074
peak=    4.085 closest distance to " CB  GLN A  58 " =    1.222
peak=    4.065 closest distance to " O   HOH Z 154 " =    1.783
peak=    4.063 closest distance to " CB  SER A 141 " =    0.941
peak=    4.053 closest distance to " O   HOH Z 357 " =    1.925
peak=    4.027 closest distance to " CB  ASN A 187 " =    1.141
peak=    4.019 closest distance to " OG  SER A  62 " =    2.632
peak=    4.013 closest distance to " O   HOH Z 255 " =    1.288
peak=    4.006 closest distance to " CB  GLN A  88 " =    1.347
peak=    4.000 closest distance to " O   HOH Z  78 " =    1.432
peak=    3.996 closest distance to " O   HOH Z  54 " =    1.267
peak=    3.978 closest distance to " O   HOH Z 414 " =    2.587
peak=    3.962 closest distance to " O   HOH Z 418 " =    1.702
peak=    3.958 closest distance to " O   HOH Z 391 " =    1.272
peak=    3.954 closest distance to " CE  LYS A 119 " =    1.177
peak=    3.938 closest distance to " O   VAL A  72 " =    1.028
peak=    3.932 closest distance to " CD2 LEU A  25 " =    1.244
peak=    3.924 closest distance to " CB  GLU A   2 " =    1.087
peak=    3.924 closest distance to " O   HOH Z 194 " =    2.037
peak=    3.922 closest distance to " O   HOH Z  49 " =    1.667
peak=    3.920 closest distance to " O   HOH Z 130 " =    1.192
peak=    3.910 closest distance to " CA  GLY A 196 " =    0.773
peak=    3.900 closest distance to " N   ASP A 286 " =    0.996
peak=    3.886 closest distance to " CB  ASP A 286 " =    1.137
peak=    3.883 closest distance to " CD2 LEU A   5 " =    1.286
peak=    3.861 closest distance to " O   HOH Z 261 " =    2.314
peak=    3.859 closest distance to " O   HOH Z 424 " =    1.049
peak=    3.856 closest distance to " CB  PRO A 198 " =    1.087
peak=    3.832 closest distance to " O   HOH Z 303 " =    2.379
peak=    3.816 closest distance to " CB  VAL A 230 " =    1.221
peak=    3.809 closest distance to " O   HOH Z 403 " =    1.513
peak=    3.809 closest distance to " O   HOH Z 369 " =    1.532
peak=    3.809 closest distance to " CD  ARG A  36 " =    1.004
peak=    3.808 closest distance to " O   HOH Z  88 " =    3.529
peak=    3.806 closest distance to " CG  PRO A 198 " =    1.388
peak=    3.805 closest distance to " O   HOH Z 426 " =    1.235
peak=    3.801 closest distance to " O   HOH Z  57 " =    2.154
peak=    3.792 closest distance to " O   HOH Z 209 " =    2.362
peak=    3.790 closest distance to " O   HOH Z 337 " =    1.656
peak=    3.785 closest distance to " CB  GLN A 223 " =    1.331
peak=    3.782 closest distance to " CA  GLU A 152 " =    0.958
peak=    3.762 closest distance to " CB  MET A  40 " =    0.751
peak=    3.748 closest distance to " O   HOH Z 394 " =    1.816
peak=    3.745 closest distance to " O   HOH Z 238 " =    1.516
peak=    3.744 closest distance to " NH2 ARG A  36 " =    1.191
peak=    3.737 closest distance to " O   HOH Z 248 " =    1.750
peak=    3.737 closest distance to " CG2 THR A 220 " =    0.871
peak=    3.733 closest distance to " O   HOH Z  43 " =    2.625
peak=    3.733 closest distance to " O   HOH Z 234 " =    3.496
peak=    3.719 closest distance to " CD  LYS A 166 " =    1.670
peak=    3.717 closest distance to " O   HOH Z 291 " =    1.387
peak=    3.717 closest distance to " O   HOH Z 402 " =    1.571
peak=    3.711 closest distance to " O   HOH Z 126 " =    2.281
peak=    3.707 closest distance to " CA  ALA A 248 " =    1.264
peak=    3.707 closest distance to " O   HOH Z 250 " =    2.285
peak=    3.702 closest distance to " O   HOH Z 415 " =    1.149
peak=    3.696 closest distance to " O   HOH Z 405 " =    1.379
peak=    3.688 closest distance to " O   HOH Z 214 " =    1.490
peak=    3.681 closest distance to " O   HOH Z  53 " =    1.306
peak=    3.678 closest distance to " O   HOH Z  80 " =    2.468
peak=    3.675 closest distance to " O   HOH Z 263 " =    1.442
peak=    3.672 closest distance to " O   HOH Z 134 " =    2.249
peak=    3.668 closest distance to " N   SER A 164 " =    1.059
peak=    3.667 closest distance to " CB  SER A  26 " =    0.992
peak=    3.664 closest distance to " O   HOH Z 132 " =    2.450
peak=    3.658 closest distance to " CA  ARG A  66 " =    1.002
peak=    3.651 closest distance to " CG2 THR A  31 " =    1.023
peak=    3.651 closest distance to " CA  ALA A 100 " =    1.361
peak=    3.648 closest distance to " O   HOH Z  62 " =    1.487
peak=    3.645 closest distance to " N   THR A  42 " =    1.503
peak=    3.642 closest distance to " O   HOH Z 406 " =    1.749
peak=    3.641 closest distance to " CA  SER A  12 " =    1.250
peak=    3.639 closest distance to " O   HOH Z 418 " =    2.838
peak=    3.634 closest distance to " CE1 HIS A 108 " =    1.282
peak=    3.625 closest distance to " CB  THR A  31 " =    1.523
peak=    3.622 closest distance to " O   HOH Z 158 " =    1.348
peak=    3.622 closest distance to " CB  ALA A 226 " =    1.116
peak=    3.618 closest distance to " O   HOH Z  68 " =    1.978
peak=    3.609 closest distance to " CB BVAL A  41 " =    1.104
peak=    3.600 closest distance to " O   HOH Z 365 " =    2.387
peak=    3.598 closest distance to " O   HOH Z 340 " =    1.891
peak=    3.584 closest distance to " CD1 TRP A 274 " =    1.190
peak=    3.581 closest distance to " O   LYS A 289 " =    1.079
peak=    3.570 closest distance to " NH1AARG A 275 " =    1.140
peak=    3.567 closest distance to " O   PRO A 198 " =    1.540
peak=    3.562 closest distance to " CA  THR A 294 " =    2.256
peak=    3.558 closest distance to " CA  GLY A 133 " =    3.775
peak=    3.556 closest distance to " N   VAL A 121 " =    1.067
peak=    3.556 closest distance to " O   HOH Z  52 " =    1.476
peak=    3.553 closest distance to " OG  SER A 245 " =    1.436
peak=    3.552 closest distance to " O   VAL A  72 " =    1.136
peak=    3.551 closest distance to " CG2 THR A 251 " =    1.420
peak=    3.546 closest distance to " O   HOH Z 203 " =    1.629
peak=    3.544 closest distance to " CB  TRP A 179 " =    1.855
peak=    3.542 closest distance to " O   HOH Z 342 " =    0.840
peak=    3.538 closest distance to " CB  ASP A 191 " =    1.104
peak=    3.537 closest distance to " O   ASN A 301 " =    2.541
peak=    3.521 closest distance to " O   HOH Z 110 " =    1.159
peak=    3.520 closest distance to " O   HOH Z 433 " =    2.037
peak=    3.517 closest distance to " CA  TRP A  85 " =    1.058
peak=    3.515 closest distance to " CG  ARG A  36 " =    1.198
peak=    3.503 closest distance to " CG1 VAL A 153 " =    1.225
peak=    3.500 closest distance to " CA  TYR A  30 " =    0.975
peak=    3.494 closest distance to " O   HOH Z 272 " =    2.053
peak=    3.487 closest distance to " O   HOH Z 347 " =    1.251
peak=    3.486 closest distance to " O   GLU A   2 " =    1.052
peak=    3.483 closest distance to " O   HOH Z 423 " =    1.916
peak=    3.483 closest distance to " N   VAL A  72 " =    1.023
peak=    3.479 closest distance to " OG  SER A  97 " =    2.741
peak=    3.479 closest distance to " N   PHE A 130 " =    1.249
peak=    3.474 closest distance to " O   HOH Z 139 " =    4.291
peak=    3.473 closest distance to " O   HOH Z 128 " =    1.649
peak=    3.473 closest distance to " O   HOH Z 352 " =    1.297
peak=    3.469 closest distance to " OE1 GLN A 223 " =    2.319
peak=    3.469 closest distance to " CB  ALA A 299 " =    1.149
peak=    3.467 closest distance to " O   HOH Z 284 " =    1.620
peak=    3.465 closest distance to " CD  PRO A 243 " =    1.387
peak=    3.463 closest distance to " CA  LEU A 282 " =    1.017
peak=    3.458 closest distance to " O   HOH Z 183 " =    1.772
peak=    3.455 closest distance to " CD2 TYR A  68 " =    0.978
peak=    3.450 closest distance to " N   GLU A  44 " =    1.287
peak=    3.443 closest distance to " O   ARG A 275 " =    0.774
peak=    3.443 closest distance to " O   HOH Z 245 " =    1.399
peak=    3.442 closest distance to " C   ALA A 299 " =    0.748
peak=    3.442 closest distance to " NH2BARG A 145 " =    2.356
peak=    3.439 closest distance to " CZ3 TRP A 150 " =    1.048
peak=    3.438 closest distance to " CB  ASN A  69 " =    1.083
peak=    3.433 closest distance to " O   HOH Z 426 " =    3.429
peak=    3.426 closest distance to " OD1 ASN A  45 " =    1.138
peak=    3.425 closest distance to " CZ  PHE A 218 " =    1.272
peak=    3.425 closest distance to " O   HOH Z 151 " =    1.804
peak=    3.424 closest distance to " O   HOH Z 315 " =    1.775
peak=    3.423 closest distance to " ND2 ASN A  45 " =    1.329
peak=    3.422 closest distance to " CD  ARG A 159 " =    0.898
peak=    3.421 closest distance to " O   HOH Z 367 " =    3.078
peak=    3.419 closest distance to " O   HOH Z 277 " =    2.741
peak=    3.414 closest distance to " CB  ASN A  45 " =    1.138
peak=    3.414 closest distance to " O   HOH Z 423 " =    1.974
peak=    3.410 closest distance to " O   HOH Z 132 " =    2.534
peak=    3.408 closest distance to " O   HOH Z 361 " =    2.467
peak=    3.408 closest distance to " O   HOH Z  63 " =    2.515
peak=    3.404 closest distance to " N   ASN A  39 " =    1.216
peak=    3.402 closest distance to " CA  GLN A 223 " =    0.776
peak=    3.399 closest distance to " CG2 VAL A 268 " =    1.063
peak=    3.397 closest distance to " O   HOH Z 130 " =    2.446
peak=    3.396 closest distance to " N   HIS A 108 " =    1.772
peak=    3.394 closest distance to " O   HOH Z   9 " =    2.334
peak=    3.392 closest distance to " CB  LEU A 237 " =    0.882
peak=    3.391 closest distance to " CB  SER A 273 " =    0.966
peak=    3.391 closest distance to " CA  THR A 246 " =    1.040
peak=    3.389 closest distance to " O   HOH Z  39 " =    2.017
peak=    3.385 closest distance to " CB  ILE A 263 " =    0.784
peak=    3.384 closest distance to " O   HOH Z 225 " =    2.037
peak=    3.383 closest distance to " CG  MET A 185 " =    1.283
peak=    3.374 closest distance to " CB  GLU A 175 " =    1.160
peak=    3.368 closest distance to " NZ  LYS A 117 " =    3.133
peak=    3.365 closest distance to " CD  PRO A  54 " =    0.885
peak=    3.365 closest distance to " O   HOH Z 368 " =    2.872
peak=    3.359 closest distance to " O   HOH Z 339 " =    2.188
peak=    3.355 closest distance to " CA  SER A  62 " =    0.950
peak=    3.354 closest distance to " CD  ARG A 269 " =    0.855
peak=    3.354 closest distance to " O   HOH Z 427 " =    3.170
peak=    3.354 closest distance to " NH2 ARG A  56 " =    2.333
peak=    3.345 closest distance to " O   HOH Z 147 " =    1.424
peak=    3.342 closest distance to " O   HOH Z 124 " =    1.814
peak=    3.341 closest distance to " O   HOH Z 435 " =    3.241
peak=    3.338 closest distance to " CB  SER A  97 " =    1.011
peak=    3.332 closest distance to " O   HOH Z 132 " =    5.319
peak=    3.326 closest distance to " O   HOH Z 296 " =    1.714
peak=    3.325 closest distance to " O   HOH Z 406 " =    1.533
peak=    3.325 closest distance to " CB  THR A  52 " =    1.043
peak=    3.322 closest distance to " CB  TRP A 179 " =    1.086
peak=    3.322 closest distance to " O   HOH Z 257 " =    2.170
peak=    3.321 closest distance to " NE2 GLN A  11 " =    0.943
peak=    3.320 closest distance to " O   HOH Z 259 " =    2.133
peak=    3.316 closest distance to " O   HOH Z 273 " =    2.853
peak=    3.311 closest distance to " CG1 ILE A  33 " =    1.343
peak=    3.310 closest distance to " NE1 TRP A  92 " =    1.072
peak=    3.309 closest distance to " NH1AARG A 275 " =    2.501
peak=    3.299 closest distance to " CE  MET A 113 " =    1.550
peak=    3.299 closest distance to " O   HOH Z 250 " =    1.767
peak=    3.295 closest distance to " CB  ARG A  79 " =    1.223
peak=    3.293 closest distance to " CG1BVAL A 121 " =    1.584
peak=    3.290 closest distance to " O   HOH Z 158 " =    3.464
peak=    3.289 closest distance to " O   HOH Z 298 " =    5.233
peak=    3.285 closest distance to " N   LEU A 300 " =    0.944
peak=    3.285 closest distance to " O   HOH Z 417 " =    1.462
peak=    3.282 closest distance to " O   HOH Z  85 " =    1.631
peak=    3.280 closest distance to " CA  ALA A 295 " =    0.784
peak=    3.273 closest distance to " O   HOH Z  61 " =    1.632
peak=    3.270 closest distance to " NE BARG A 190 " =    1.417
peak=    3.269 closest distance to " O   HOH Z 387 " =    2.972
peak=    3.260 closest distance to " O   HOH Z  32 " =    1.710
peak=    3.258 closest distance to " O   HOH Z 244 " =    1.534
peak=    3.257 closest distance to " CA  GLN A  11 " =    1.161
peak=    3.254 closest distance to " O   HOH Z  66 " =    2.055
peak=    3.253 closest distance to " CB  PRO A  54 " =    0.719
peak=    3.249 closest distance to " N   ASN A 285 " =    0.786
peak=    3.247 closest distance to " O   HOH Z 166 " =    2.143
peak=    3.246 closest distance to " O   HOH Z 425 " =    3.347
peak=    3.246 closest distance to " O   HOH Z  38 " =    1.647
peak=    3.238 closest distance to " CG2 THR A  42 " =    0.914
peak=    3.236 closest distance to " O   HOH Z 379 " =    2.471
peak=    3.234 closest distance to " N   ALA A   1 " =    1.445
peak=    3.228 closest distance to " CG1 ILE A 120 " =    1.267
peak=    3.227 closest distance to " OH  TYR A 293 " =    0.839
peak=    3.224 closest distance to " CD  ARG A  24 " =    1.294
peak=    3.223 closest distance to " CB  SER A  62 " =    3.617
peak=    3.219 closest distance to " CA  HIS A  86 " =    1.135
peak=    3.215 closest distance to " CA  PRO A 213 " =    0.810
peak=    3.215 closest distance to " O   HOH Z 356 " =    1.746
peak=    3.214 closest distance to " O   HOH Z 271 " =    3.003
peak=    3.214 closest distance to " N   TYR A  15 " =    0.823
peak=    3.212 closest distance to " O   HOH Z  88 " =    1.512
peak=    3.211 closest distance to " CZ2 TRP A 150 " =    1.232
peak=    3.211 closest distance to " CB  ASN A 148 " =    1.180
peak=    3.211 closest distance to " CB  PRO A 163 " =    3.971
peak=    3.209 closest distance to " NH1 ARG A 269 " =    0.932
peak=    3.209 closest distance to " O   ASP A 124 " =    1.669
peak=    3.204 closest distance to " CB  GLN A 278 " =    0.847
peak=    3.202 closest distance to " CB  PHE A  16 " =    1.191
peak=    3.201 closest distance to " O   ASP A 298 " =    0.811
peak=    3.201 closest distance to " CD  LYS A 289 " =    1.092
peak=    3.199 closest distance to " N   GLY A  75 " =    0.919
peak=    3.197 closest distance to " CG  GLN A  94 " =    1.131
peak=    3.196 closest distance to " O   HOH Z 408 " =    1.822
peak=    3.194 closest distance to " O   HOH Z 416 " =    1.361
peak=    3.192 closest distance to " NH1 ARG A  14 " =    1.127
peak=    3.181 closest distance to " O   HOH Z 244 " =    1.857
peak=    3.178 closest distance to " SD  MET A  93 " =    1.385
peak=    3.177 closest distance to " CA  ARG A  36 " =    1.209
peak=    3.174 closest distance to " CG2 THR A  29 " =    1.162
peak=    3.173 closest distance to " O   HOH Z 336 " =    1.684
peak=    3.168 closest distance to " CB  GLU A 128 " =    1.236
peak=    3.168 closest distance to " O   HOH Z   4 " =    1.618
peak=    3.166 closest distance to " O   ILE A 234 " =    1.760
peak=    3.162 closest distance to " ND2 ASN A 284 " =    1.186
peak=    3.158 closest distance to " O   HOH Z 339 " =    1.635
peak=    3.157 closest distance to " NZ  LYS A 193 " =    1.315
peak=    3.152 closest distance to " O   HOH Z 200 " =    3.422
peak=    3.145 closest distance to " O   HOH Z 142 " =    1.948
peak=    3.143 closest distance to " OG BSER A 210 " =    1.093
peak=    3.140 closest distance to " O   HOH Z  96 " =    1.755
peak=    3.132 closest distance to " CD1 LEU A 300 " =    0.883
peak=    3.130 closest distance to " O   SER A  87 " =    2.372
peak=    3.129 closest distance to " O   HOH Z  95 " =    2.025
peak=    3.129 closest distance to " O   ASP A 200 " =    1.531
peak=    3.128 closest distance to " CA  ARG A 195 " =    1.187
peak=    3.127 closest distance to " CB  VAL A 265 " =    1.266
peak=    3.125 closest distance to " O   HOH Z 367 " =    1.588
peak=    3.122 closest distance to " O   HOH Z 188 " =    1.009
peak=    3.120 closest distance to " CD BLYS A 290 " =    0.960
peak=    3.118 closest distance to " N   ALA A  84 " =    0.848
peak=    3.112 closest distance to " CD2 HIS A  81 " =    1.605
peak=    3.111 closest distance to " OH  TYR A 116 " =    1.285
peak=    3.104 closest distance to " O   HOH Z 289 " =    1.666
peak=    3.101 closest distance to " CB  PRO A 243 " =    1.265
peak=    3.099 closest distance to " O   GLY A  91 " =    1.211
peak=    3.097 closest distance to " O   HOH Z 128 " =    2.325
peak=    3.096 closest distance to " CB  THR A 235 " =    1.213
peak=    3.095 closest distance to " O   HOH Z 332 " =    1.777
peak=    3.095 closest distance to " CG2 THR A 294 " =    1.417
peak=    3.091 closest distance to " NH1 ARG A  66 " =    3.305
peak=    3.089 closest distance to " N   LYS A 166 " =    0.933
peak=    3.085 closest distance to " O   HOH Z 281 " =    4.089
peak=    3.084 closest distance to " CB  PRO A 213 " =    1.238
peak=    3.072 closest distance to " O   HOH Z  26 " =    1.243
peak=    3.072 closest distance to " N   SER A 164 " =    1.326
peak=    3.060 closest distance to " O   HOH Z 258 " =    2.900
peak=    3.058 closest distance to " CE1 PHE A 208 " =    1.134
peak=    3.053 closest distance to " CG2 THR A 221 " =    1.273
peak=    3.046 closest distance to " CG  PRO A 280 " =    0.757
peak=    3.040 closest distance to " O   HOH Z  33 " =    2.159
peak=    3.029 closest distance to " O   HOH Z 154 " =    2.413
peak=    3.019 closest distance to " O   HOH Z 147 " =    1.221
peak=    3.007 closest distance to " O   HOH Z  48 " =    2.902

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 230         
Filter by distance & map next to the model:
   mapped sites are within: 0.177 - 5.927
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 230
   mapped sites are within: 0.704 - 5.927

peak=   -5.782 closest distance to " CG2 VAL A 230 " =    0.740
peak=   -5.620 closest distance to " CZ  ARG A  36 " =    1.123
peak=   -4.985 closest distance to " O   GLN A  11 " =    0.913
peak=   -4.911 closest distance to " O   HOH Z 137 " =    1.132
peak=   -4.843 closest distance to " O   HOH Z 159 " =    0.976
peak=   -4.678 closest distance to " OD1 ASN A 301 " =    0.773
peak=   -4.515 closest distance to " O   ASN A 285 " =    0.909
peak=   -4.436 closest distance to " O   HOH Z  56 " =    1.009
peak=   -4.373 closest distance to " CG  GLN A  58 " =    1.208
peak=   -4.294 closest distance to " N   VAL A  72 " =    0.981
peak=   -4.288 closest distance to " CG  LEU A   5 " =    0.734
peak=   -4.288 closest distance to " CD1 PHE A  59 " =    1.861
peak=   -4.285 closest distance to " O   PRO A 198 " =    1.214
peak=   -4.166 closest distance to " CG2BVAL A  41 " =    2.231
peak=   -4.160 closest distance to " O   HOH Z  60 " =    1.105
peak=   -4.149 closest distance to " CD  ARG A  14 " =    2.851
peak=   -4.145 closest distance to " O   HOH Z 432 " =    0.798
peak=   -4.142 closest distance to " CD1 TRP A 179 " =    1.004
peak=   -4.141 closest distance to " CG  PRO A 243 " =    1.784
peak=   -4.133 closest distance to " CD1 LEU A  96 " =    2.176
peak=   -4.076 closest distance to " O   HOH Z   7 " =    1.064
peak=   -4.072 closest distance to " O   HOH Z 221 " =    0.967
peak=   -4.064 closest distance to " O   HOH Z 422 " =    1.060
peak=   -4.054 closest distance to " O   HOH Z 151 " =    0.844
peak=   -4.027 closest distance to " O   HOH Z 135 " =    1.492
peak=   -4.017 closest distance to " CA  ALA A 114 " =    0.995
peak=   -3.988 closest distance to " O   HOH Z 155 " =    1.644
peak=   -3.968 closest distance to " C   THR A 279 " =    1.041
peak=   -3.956 closest distance to " CG  GLN A  73 " =    0.763
peak=   -3.951 closest distance to " O   HOH Z 423 " =    2.737
peak=   -3.951 closest distance to " CB  SER A  26 " =    1.239
peak=   -3.949 closest distance to " CG  ASP A 286 " =    0.945
peak=   -3.908 closest distance to " N   ARG A 275 " =    1.090
peak=   -3.901 closest distance to " ND1 HIS A  81 " =    0.911
peak=   -3.882 closest distance to " O   HOH Z 198 " =    0.903
peak=   -3.868 closest distance to " CA  GLY A 133 " =    2.056
peak=   -3.842 closest distance to " CB  LEU A 167 " =    1.915
peak=   -3.835 closest distance to " N   LYS A 289 " =    1.048
peak=   -3.827 closest distance to " N   ASP A 298 " =    1.014
peak=   -3.824 closest distance to " CD2 LEU A 237 " =    2.317
peak=   -3.818 closest distance to " ND2 ASN A  39 " =    1.132
peak=   -3.778 closest distance to " N   VAL A 296 " =    1.103
peak=   -3.760 closest distance to " O   HOH Z  52 " =    2.328
peak=   -3.759 closest distance to " CD  GLN A  11 " =    0.767
peak=   -3.758 closest distance to " CG1 VAL A 112 " =    2.342
peak=   -3.758 closest distance to " NZ  LYS A  76 " =    1.493
peak=   -3.756 closest distance to " O   HOH Z 196 " =    1.808
peak=   -3.736 closest distance to " CD  GLN A  77 " =    0.895
peak=   -3.734 closest distance to " CE3 TRP A  70 " =    1.661
peak=   -3.728 closest distance to " C   ASN A 285 " =    1.913
peak=   -3.727 closest distance to " NE2 GLN A  88 " =    0.960
peak=   -3.723 closest distance to " N   GLY A  75 " =    1.128
peak=   -3.716 closest distance to " O   ALA A 161 " =    1.255
peak=   -3.715 closest distance to " O   HOH Z 266 " =    4.829
peak=   -3.707 closest distance to " O  BHOH Z 338 " =    1.528
peak=   -3.677 closest distance to " CG  TYR A 169 " =    2.251
peak=   -3.674 closest distance to " CA  SER A 288 " =    1.071
peak=   -3.669 closest distance to " O   HOH Z 384 " =    1.599
peak=   -3.668 closest distance to " O   LEU A 300 " =    2.410
peak=   -3.663 closest distance to " O   HOH Z  92 " =    1.208
peak=   -3.662 closest distance to " O   HOH Z 391 " =    1.136
peak=   -3.646 closest distance to " O   HOH Z 340 " =    0.918
peak=   -3.644 closest distance to " O   HOH Z  46 " =    0.956
peak=   -3.639 closest distance to " CG  LEU A   5 " =    0.983
peak=   -3.611 closest distance to " O   HOH Z 425 " =    1.024
peak=   -3.605 closest distance to " O   HOH Z 164 " =    5.927
peak=   -3.597 closest distance to " O   HOH Z 424 " =    1.133
peak=   -3.596 closest distance to " O   HOH Z 405 " =    0.944
peak=   -3.583 closest distance to " O   GLU A 236 " =    1.157
peak=   -3.572 closest distance to " CG  ASP A 231 " =    0.728
peak=   -3.565 closest distance to " O   HOH Z 411 " =    1.403
peak=   -3.562 closest distance to " C   GLN A 144 " =    1.033
peak=   -3.560 closest distance to " CD  ARG A  36 " =    0.951
peak=   -3.554 closest distance to " CA  ALA A 137 " =    2.476
peak=   -3.535 closest distance to " O   HOH Z 269 " =    3.609
peak=   -3.528 closest distance to " C   VAL A 265 " =    1.107
peak=   -3.526 closest distance to " CB  ALA A 248 " =    2.126
peak=   -3.524 closest distance to " O   HOH Z 433 " =    1.133
peak=   -3.524 closest distance to " O   HOH Z 176 " =    1.293
peak=   -3.520 closest distance to " NE  ARG A 156 " =    1.787
peak=   -3.519 closest distance to " N   VAL A 230 " =    1.023
peak=   -3.515 closest distance to " SG  CYS A 260 " =    2.649
peak=   -3.512 closest distance to " O   GLY A  23 " =    1.056
peak=   -3.494 closest distance to " OD2 ASP A 298 " =    0.748
peak=   -3.493 closest distance to " CA  SER A 164 " =    1.759
peak=   -3.484 closest distance to " C   GLY A  91 " =    1.291
peak=   -3.482 closest distance to " O   HOH Z 351 " =    1.563
peak=   -3.477 closest distance to " O   HOH Z 359 " =    3.174
peak=   -3.476 closest distance to " O   VAL A 174 " =    2.131
peak=   -3.471 closest distance to " CB  ASN A  69 " =    0.856
peak=   -3.458 closest distance to " C   TRP A  70 " =    1.312
peak=   -3.450 closest distance to " CB  ALA A 161 " =    2.393
peak=   -3.449 closest distance to " O   HOH Z 119 " =    1.734
peak=   -3.446 closest distance to " O   HOH Z 423 " =    2.670
peak=   -3.443 closest distance to " OG BSER A 210 " =    1.109
peak=   -3.439 closest distance to " OD2 ASP A 171 " =    1.825
peak=   -3.430 closest distance to " O   HOH Z 251 " =    1.085
peak=   -3.426 closest distance to " OXT GLY A 302 " =    2.666
peak=   -3.421 closest distance to " CD1 ILE A 151 " =    2.409
peak=   -3.418 closest distance to " C   ALA A 158 " =    1.303
peak=   -3.414 closest distance to " CD  GLN A 223 " =    0.726
peak=   -3.411 closest distance to " O   PHE A 218 " =    1.217
peak=   -3.406 closest distance to " CG  GLN A 223 " =    1.804
peak=   -3.405 closest distance to " CD  LYS A 289 " =    2.419
peak=   -3.403 closest distance to " O   HOH Z 130 " =    2.142
peak=   -3.403 closest distance to " C   HIS A 108 " =    1.062
peak=   -3.402 closest distance to " O   SER A  95 " =    1.662
peak=   -3.400 closest distance to " CG2 VAL A 189 " =    2.118
peak=   -3.393 closest distance to " O   ASP A 298 " =    0.870
peak=   -3.378 closest distance to " O   HOH Z 120 " =    1.237
peak=   -3.377 closest distance to " OXT GLY A 302 " =    3.479
peak=   -3.375 closest distance to " O   MET A  40 " =    2.804
peak=   -3.373 closest distance to " CE2 PHE A  59 " =    2.459
peak=   -3.371 closest distance to " N   ASP A 272 " =    1.203
peak=   -3.368 closest distance to " O   HOH Z 166 " =    0.980
peak=   -3.366 closest distance to " NE1 TRP A 266 " =    2.143
peak=   -3.365 closest distance to " O   HOH Z 146 " =    0.871
peak=   -3.359 closest distance to " O   HOH Z 272 " =    1.117
peak=   -3.352 closest distance to " NH2AARG A 275 " =    0.940
peak=   -3.350 closest distance to " O   HOH Z 124 " =    1.466
peak=   -3.350 closest distance to " OD1 ASN A 285 " =    0.935
peak=   -3.343 closest distance to " CA  VAL A  67 " =    2.929
peak=   -3.342 closest distance to " O   HOH Z 174 " =    1.518
peak=   -3.339 closest distance to " O   ASP A 171 " =    1.994
peak=   -3.336 closest distance to " O   TYR A  15 " =    1.716
peak=   -3.333 closest distance to " CG  GLU A   2 " =    1.327
peak=   -3.330 closest distance to " O   HOH Z 219 " =    4.601
peak=   -3.328 closest distance to " CD2 TYR A  30 " =    2.661
peak=   -3.327 closest distance to " O   HOH Z 377 " =    0.753
peak=   -3.326 closest distance to " CD2 LEU A 237 " =    2.565
peak=   -3.325 closest distance to " NE1 TRP A 177 " =    2.029
peak=   -3.324 closest distance to " O   HOH Z 227 " =    0.708
peak=   -3.322 closest distance to " O   HOH Z 151 " =    1.519
peak=   -3.321 closest distance to " O   HOH Z  37 " =    1.482
peak=   -3.315 closest distance to " O   GLN A  88 " =    0.889
peak=   -3.308 closest distance to " O   HOH Z 249 " =    0.887
peak=   -3.307 closest distance to " O   HOH Z  18 " =    0.927
peak=   -3.304 closest distance to " O   HOH Z  29 " =    1.383
peak=   -3.304 closest distance to " CZ  TYR A 172 " =    1.784
peak=   -3.301 closest distance to " O   HOH Z 407 " =    0.995
peak=   -3.300 closest distance to " ND2 ASN A 142 " =    1.941
peak=   -3.298 closest distance to " O   HOH Z 147 " =    0.704
peak=   -3.297 closest distance to " O   HOH Z 384 " =    0.951
peak=   -3.297 closest distance to " O   GLY A 241 " =    2.205
peak=   -3.296 closest distance to " CG1 VAL A 197 " =    2.364
peak=   -3.288 closest distance to " O   HOH Z 233 " =    2.274
peak=   -3.285 closest distance to " O   SER A 273 " =    0.971
peak=   -3.283 closest distance to " CD1 TRP A  85 " =    0.927
peak=   -3.279 closest distance to " OG  SER A 206 " =    1.347
peak=   -3.279 closest distance to " O   HOH Z 378 " =    0.712
peak=   -3.278 closest distance to " O   HOH Z 166 " =    1.756
peak=   -3.270 closest distance to " SG BCYS A 201 " =    1.356
peak=   -3.269 closest distance to " O   HOH Z 362 " =    3.605
peak=   -3.267 closest distance to " C   ASP A 286 " =    1.142
peak=   -3.267 closest distance to " O   HOH Z 109 " =    3.540
peak=   -3.264 closest distance to " O   LYS A 289 " =    0.843
peak=   -3.261 closest distance to " O   HOH Z 244 " =    1.222
peak=   -3.261 closest distance to " CG2 ILE A  49 " =    2.475
peak=   -3.260 closest distance to " O   HOH Z 135 " =    2.435
peak=   -3.259 closest distance to " OD1 ASN A 173 " =    1.486
peak=   -3.258 closest distance to " O   HOH Z 428 " =    2.619
peak=   -3.254 closest distance to " N   ALA A  43 " =    2.763
peak=   -3.253 closest distance to " O   HOH Z 219 " =    2.955
peak=   -3.245 closest distance to " O   ASP A 200 " =    1.127
peak=   -3.244 closest distance to " CA  TYR A  68 " =    2.547
peak=   -3.239 closest distance to " O   SER A  26 " =    1.591
peak=   -3.237 closest distance to " CG AARG A 102 " =    2.025
peak=   -3.234 closest distance to " O   HOH Z 424 " =    0.863
peak=   -3.230 closest distance to " O   HOH Z 222 " =    1.174
peak=   -3.228 closest distance to " O   ASN A 187 " =    1.566
peak=   -3.228 closest distance to " CG  ARG A 138 " =    1.204
peak=   -3.222 closest distance to " O   VAL A 121 " =    1.013
peak=   -3.219 closest distance to " O   HOH Z 205 " =    0.891
peak=   -3.218 closest distance to " O   HOH Z  55 " =    1.075
peak=   -3.218 closest distance to " CD  GLU A   2 " =    1.679
peak=   -3.217 closest distance to " OD2 ASP A 132 " =    2.194
peak=   -3.215 closest distance to " NE2 GLN A  73 " =    1.030
peak=   -3.214 closest distance to " O   HOH Z 424 " =    3.252
peak=   -3.213 closest distance to " O   HOH Z 234 " =    4.023
peak=   -3.212 closest distance to " C   LYS A  76 " =    1.654
peak=   -3.211 closest distance to " CE  MET A 105 " =    2.151
peak=   -3.210 closest distance to " CG1 VAL A 296 " =    1.389
peak=   -3.210 closest distance to " OG BSER A  99 " =    1.119
peak=   -3.208 closest distance to " CA  SER A 276 " =    1.376
peak=   -3.195 closest distance to " N   GLN A  58 " =    1.903
peak=   -3.194 closest distance to " O   HOH Z 412 " =    4.876
peak=   -3.184 closest distance to " O   HOH Z 126 " =    2.041
peak=   -3.182 closest distance to " OG  SER A  32 " =    1.074
peak=   -3.168 closest distance to " CB  ASN A 301 " =    1.608
peak=   -3.158 closest distance to " O  BHOH Z  74 " =    1.654
peak=   -3.155 closest distance to " CD1 ILE A 109 " =    2.059
peak=   -3.155 closest distance to " O   HOH Z  31 " =    2.281
peak=   -3.153 closest distance to " O   HOH Z 216 " =    1.463
peak=   -3.151 closest distance to " C   ASN A 148 " =    1.577
peak=   -3.145 closest distance to " CB  ASP A 298 " =    1.118
peak=   -3.145 closest distance to " O   HOH Z 174 " =    4.219
peak=   -3.133 closest distance to " O   ALA A   1 " =    2.053
peak=   -3.127 closest distance to " O   HOH Z 136 " =    2.296
peak=   -3.124 closest distance to " O   HOH Z 145 " =    2.456
peak=   -3.123 closest distance to " O   HOH Z 109 " =    3.076
peak=   -3.122 closest distance to " CD2 LEU A 237 " =    2.094
peak=   -3.121 closest distance to " OG  SER A  62 " =    0.993
peak=   -3.118 closest distance to " OD1 ASP A 298 " =    2.407
peak=   -3.117 closest distance to " O   HOH Z 179 " =    2.237
peak=   -3.113 closest distance to " O   HOH Z 417 " =    0.804
peak=   -3.101 closest distance to " ND2 ASN A  60 " =    1.242
peak=   -3.100 closest distance to " N   ALA A 248 " =    1.911
peak=   -3.095 closest distance to " O   LEU A  25 " =    0.878
peak=   -3.089 closest distance to " O   THR A  31 " =    1.466
peak=   -3.084 closest distance to " CA  HIS A  86 " =    2.238
peak=   -3.068 closest distance to " CB  PRO A 163 " =    2.288
peak=   -3.066 closest distance to " CD1 LEU A   5 " =    1.806
peak=   -3.065 closest distance to " C   ASN A 285 " =    1.376
peak=   -3.056 closest distance to " O   HOH Z 146 " =    0.830
peak=   -3.050 closest distance to " O   HOH Z 166 " =    1.415
peak=   -3.039 closest distance to " C   TYR A  30 " =    0.976
peak=   -3.011 closest distance to " C   GLY A 147 " =    1.755

================= 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    :  0.5150 0.4998   6.310478e+00   6.299052e+00
   1_bss:  0.5085 0.4939   6.305162e+00   6.295969e+00
   1_xyz:  0.4497 0.4658   6.086656e+00   6.108550e+00
   1_adp:  0.4092 0.4628   6.041788e+00   6.100350e+00
   1_occ:  0.4085 0.4619   6.040982e+00   6.100231e+00
   2_bss:  0.4075 0.4570   6.041638e+00   6.099369e+00
   2_xyz:  0.3514 0.4138   6.102739e+00   6.202642e+00
   2_adp:  0.3390 0.4028   6.084556e+00   6.191961e+00
   2_occ:  0.3388 0.4024   6.083935e+00   6.191372e+00
   3_bss:  0.3374 0.4014   6.084549e+00   6.192105e+00
   3_xyz:  0.2890 0.3513   5.961938e+00   6.100185e+00
   3_adp:  0.2727 0.3402   5.927986e+00   6.078301e+00
   3_occ:  0.2724 0.3402   5.927235e+00   6.077905e+00
   4_bss:  0.2725 0.3399   5.927502e+00   6.076615e+00
   4_xyz:  0.2144 0.2676   5.702844e+00   5.881608e+00
   4_adp:  0.1952 0.2468   5.626689e+00   5.810168e+00
   4_occ:  0.1950 0.2471   5.626505e+00   5.810705e+00
   5_bss:  0.1944 0.2469   5.627372e+00   5.810115e+00
   5_xyz:  0.1586 0.2051   5.433358e+00   5.633495e+00
   5_adp:  0.1518 0.1940   5.385666e+00   5.574969e+00
   5_occ:  0.1516 0.1940   5.385373e+00   5.575099e+00
   5_bss:  0.1519 0.1941   5.387191e+00   5.575483e+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:  0.320   0.000   7.037  11.796   7.141   0.000   0.000   0.000
   1_xyz:  0.320   0.000   7.037  11.796   7.141   0.000   0.000   0.000
   1_adp:  0.320   0.000   7.037  11.796   7.141   0.000   0.000   0.000
   1_occ:  0.320   0.000   7.037  11.796   7.141   0.000   0.000   0.000
   2_bss:  0.287  20.000   3.491   6.972   4.336   0.000   0.000   0.000
   2_xyz:  0.287  20.000   3.491   6.972   4.336   0.000   0.000   0.000
   2_adp:  0.287  20.000   3.491   6.972   4.336   0.000   0.000   0.000
   2_occ:  0.287  20.000   3.491   6.972   4.336   0.000   0.000   0.000
   3_bss:  0.314  47.797   1.402   4.539   2.416   0.000   0.000   0.000
   3_xyz:  0.314  47.797   1.402   4.539   2.416   0.000   0.000   0.000
   3_adp:  0.314  47.797   1.402   4.539   2.416   0.000   0.000   0.000
   3_occ:  0.314  47.797   1.402   4.539   2.416   0.000   0.000   0.000
   4_bss:  0.313  47.797   0.341   3.535   1.708   0.000   0.000   0.000
   4_xyz:  0.313  47.797   0.341   3.535   1.708   0.000   0.000   0.000
   4_adp:  0.313  47.797   0.341   3.535   1.708   0.000   0.000   0.000
   4_occ:  0.313  47.797   0.341   3.535   1.708   0.000   0.000   0.000
   5_bss:  0.320  48.609  -0.531   1.847   0.942   0.000   0.000   0.000
   5_xyz:  0.320  48.609  -0.531   1.847   0.942   0.000   0.000   0.000
   5_adp:  0.320  48.609  -0.531   1.847   0.942   0.000   0.000   0.000
   5_occ:  0.320  48.609  -0.531   1.847   0.942   0.000   0.000   0.000
   5_bss:  0.323  47.437  -1.292   0.865   0.427   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  64.098 0.3414  0.4076    82527.012
   1_bss:  65.213 0.3254  0.4941    82014.807
   1_xyz:  59.562 0.3974  0.5914    70185.527
   1_adp:  56.351 0.4389  0.7275    66410.805
   1_occ:  56.293 0.4396  0.7271    66209.759
   2_bss:  55.891 0.4446  0.6541    65212.574
   2_xyz:  48.808 0.5333  0.7794    51282.659
   2_adp:  46.870 0.5580  0.8246    48915.367
   2_occ:  46.810 0.5587  0.8247    48793.512
   3_bss:  46.643 0.5608  0.7711    48634.056
   3_xyz:  38.546 0.6592  0.8892    35455.945
   3_adp:  36.842 0.6798  0.9042    33214.110
   3_occ:  36.801 0.6803  0.9046    33157.759
   4_bss:  36.733 0.6810  0.8757    33031.465
   4_xyz:  27.625 0.7829  0.9727    19240.424
   4_adp:  25.040 0.8110  0.9862    16425.913
   4_occ:  25.038 0.8111  0.9865    16445.904
   5_bss:  25.004 0.8115  0.9496    16435.294
   5_xyz:  19.800 0.8633  0.9831    10814.612
   5_adp:  18.154 0.8794  0.9910     9658.754
   5_occ:  18.153 0.8795  0.9911     9674.995
   5_bss:  18.161 0.8794  0.9701     9685.859
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.087   5.3525e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.087   5.3525e+01
   1_xyz:   1.855  0.015  0.113 18.677  0.007  4.120   1.7155e-01
   1_adp:   1.855  0.015  0.113 18.677  0.007  4.120   1.7155e-01
   1_occ:   1.855  0.015  0.113 18.677  0.007  4.120   1.7155e-01
   2_bss:   1.855  0.015  0.113 18.677  0.007  4.120   1.7155e-01
   2_xyz:   1.308  0.010  0.087 17.328  0.005  4.122   1.0836e-01
   2_adp:   1.308  0.010  0.087 17.328  0.005  4.122   1.0836e-01
   2_occ:   1.308  0.010  0.087 17.328  0.005  4.122   1.0836e-01
   3_bss:   1.308  0.010  0.087 17.328  0.005  4.122   1.0836e-01
   3_xyz:   1.134  0.008  0.081 16.630  0.005  4.109   8.1167e-02
   3_adp:   1.134  0.008  0.081 16.630  0.005  4.109   8.1167e-02
   3_occ:   1.134  0.008  0.081 16.630  0.005  4.109   8.1167e-02
   4_bss:   1.134  0.008  0.081 16.630  0.005  4.109   8.1167e-02
   4_xyz:   1.183  0.009  0.079 16.208  0.004  4.109   8.5104e-02
   4_adp:   1.183  0.009  0.079 16.208  0.004  4.109   8.5104e-02
   4_occ:   1.183  0.009  0.079 16.208  0.004  4.109   8.5104e-02
   5_bss:   1.183  0.009  0.079 16.208  0.004  4.109   8.5104e-02
   5_xyz:   1.034  0.007  0.076 15.572  0.004  4.108   6.9093e-02
   5_adp:   1.034  0.007  0.076 15.572  0.004  4.108   6.9093e-02
   5_occ:   1.034  0.007  0.076 15.572  0.004  4.108   6.9093e-02
   5_bss:   1.034  0.007  0.076 15.572  0.004  4.108   6.9093e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.823   6.9321e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.823   6.9321e+00
   1_xyz:  16.683  0.171  0.576 86.742  0.047  2.107   1.1256e-01
   1_adp:  16.683  0.171  0.576 86.742  0.047  2.107   1.1256e-01
   1_occ:  16.683  0.171  0.576 86.742  0.047  2.107   1.1256e-01
   2_bss:  16.683  0.171  0.576 86.742  0.047  2.107   1.1256e-01
   2_xyz:   8.221  0.120  0.321 89.171  0.046  1.922   8.1538e-02
   2_adp:   8.221  0.120  0.321 89.171  0.046  1.922   8.1538e-02
   2_occ:   8.221  0.120  0.321 89.171  0.046  1.922   8.1538e-02
   3_bss:   8.221  0.120  0.321 89.171  0.046  1.922   8.1538e-02
   3_xyz:   6.285  0.077  0.298 82.632  0.048  2.220   8.1983e-02
   3_adp:   6.285  0.077  0.298 82.632  0.048  2.220   8.1983e-02
   3_occ:   6.285  0.077  0.298 82.632  0.048  2.220   8.1983e-02
   4_bss:   6.285  0.077  0.298 82.632  0.048  2.220   8.1983e-02
   4_xyz:   6.837  0.051  0.251 83.395  0.031  2.055   7.5081e-02
   4_adp:   6.837  0.051  0.251 83.395  0.031  2.055   7.5081e-02
   4_occ:   6.837  0.051  0.251 83.395  0.031  2.055   7.5081e-02
   5_bss:   6.837  0.051  0.251 83.395  0.031  2.055   7.5081e-02
   5_xyz:   7.170  0.052  0.503 80.098  0.034  2.286   1.3008e-01
   5_adp:   7.170  0.052  0.503 80.098  0.034  2.286   1.3008e-01
   5_occ:   7.170  0.052  0.503 80.098  0.034  2.286   1.3008e-01
   5_bss:   7.170  0.052  0.503 80.098  0.034  2.286   1.3008e-01
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 100.38   0.00  16.40  76.59   0.00  14.75 100.38   0.00  25.39
   1_occ: 100.38   0.00  16.40  76.59   0.00  14.75 100.38   0.00  25.39
   2_bss: 100.38   0.00  16.40  76.59   0.00  14.75 100.38   0.00  25.39
   2_xyz: 100.38   0.00  16.40  76.59   0.00  14.75 100.38   0.00  25.39
   2_adp:  98.21   0.00  15.95  81.26   0.00  13.85  98.21   0.00  27.39
   2_occ:  98.21   0.00  15.95  81.26   0.00  13.85  98.21   0.00  27.39
   3_bss:  98.21   0.00  15.95  81.26   0.00  13.85  98.21   0.00  27.39
   3_xyz:  98.21   0.00  15.95  81.26   0.00  13.85  98.21   0.00  27.39
   3_adp: 102.66   0.00  15.89  85.76   0.00  12.90 102.66   1.82  32.19
   3_occ: 102.66   0.00  15.89  85.76   0.00  12.90 102.66   1.82  32.19
   4_bss: 102.66   0.00  15.89  85.76   0.00  12.90 102.66   1.82  32.19
   4_xyz: 102.66   0.00  15.89  85.76   0.00  12.90 102.66   1.82  32.19
   4_adp:  91.08   0.00  15.90  91.04   0.00  11.87  91.08   2.62  37.87
   4_occ:  91.08   0.00  15.90  91.04   0.00  11.87  91.08   2.62  37.87
   5_bss:  91.08   0.00  15.90  91.04   0.00  11.87  91.08   2.62  37.87
   5_xyz:  91.08   0.00  15.90  91.04   0.00  11.87  91.08   2.62  37.87
   5_adp:  88.08   1.23  15.11  86.84   1.23  11.13  88.08   4.13  36.79
   5_occ:  88.08   1.23  15.11  86.84   1.23  11.13  88.08   4.13  36.79
   5_bss:  88.24   1.39  15.27  87.00   1.39  11.29  88.24   4.30  36.95
------------------------------------------------------------------------
 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:    1.144    0.013    0.421
   1_adp:    1.144    0.013    0.421
   1_occ:    1.144    0.013    0.421
   2_bss:    1.144    0.013    0.421
   2_xyz:    1.810    0.033    0.591
   2_adp:    1.810    0.033    0.591
   2_occ:    1.810    0.033    0.591
   3_bss:    1.810    0.033    0.591
   3_xyz:    1.580    0.062    0.696
   3_adp:    1.580    0.062    0.696
   3_occ:    1.580    0.062    0.696
   4_bss:    1.580    0.062    0.696
   4_xyz:    1.964    0.037    0.851
   4_adp:    1.964    0.037    0.851
   4_occ:    1.964    0.037    0.851
   5_bss:    1.964    0.037    0.851
   5_xyz:    2.074    0.079    0.921
   5_adp:    2.074    0.079    0.921
   5_occ:    2.074    0.079    0.921
   5_bss:    2.074    0.079    0.921
------------------------------------------------------------------------

CPU time actual refinement: 350.08


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/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_234/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_234/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 349.92 
  Macro-tasks:
    bulk solvent and scale       = 46.13  
    individual site refinement   = 140.29 
    weights calculation          = 32.37  
    collect and process          = 6.22   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 225.12 
  Micro-tasks:
    mask                            = 3.29   
    f_calc                          = 109.72 
    alpha_beta                      = 8.21   
    target                          = 1.09   
    gradients_wrt_atomic_parameters = 118.11 
    fmodel                         = 7.60   
    r_factors                      = 0.26   
    phase_errors                   = 9.59   
    foms                           = 0.29   
    TOTAL for micro-tasks          = 258.16 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.971 micro seconds
Total CPU time: 6.07 minutes
from_scatterers_fft:    638 calls, 109.46 s
gradients_fft:          582 calls, 105.58 s

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

# Date 2008-01-16 Time 01:03:52 PST -0800 (1200474232.75 s)
Start R-work = 0.5150, R-free = 0.4998 (no bulk solvent and anisotropic scale)
Final R-work = 0.1688, R-free = 0.2103 (no bulk solvent and anisotropic scale)

Start R-work = 0.5085, R-free = 0.4939
Final R-work = 0.1519, R-free = 0.1941