# Date 2008-01-16 Time 00:57:57 PST -0800 (1200473877.03 s)
#phil __OFF__

Command line arguments: "../238.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 = 8904
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 238

-------------------------------------------------------------------------------
  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, 87.2539, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.30, per 1000 atoms: 1.17


================================== 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, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0501 1.96089
Completeness in resolution range: 0.916916
Completeness with d_max=infinity: 0.91422

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0501
                             d_min =   1.9609

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, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0501 1.96089
Completeness in resolution range: 0.916916
Completeness with d_max=infinity: 0.91422

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0505 -  4.1969 [2239/2268]  2011   228  10.2%
  bin  2:  4.1969 -  3.3432 [2154/2177]  1937   217  10.1%
  bin  3:  3.3432 -  2.9242 [2123/2148]  1920   203   9.6%
  bin  4:  2.9242 -  2.6584 [2102/2129]  1887   215  10.2%
  bin  5:  2.6584 -  2.4687 [2078/2111]  1867   211  10.2%
  bin  6:  2.4687 -  2.3237 [2085/2113]  1878   207   9.9%
  bin  7:  2.3237 -  2.2077 [2071/2107]  1871   200   9.7%
  bin  8:  2.2077 -  2.1119 [2072/2114]  1863   209  10.1%
  bin  9:  2.1119 -  2.0308 [1994/2092]  1795   199  10.0%
  bin 10:  2.0308 -  1.9609 [ 671/2105]   601    70  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/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: 0.13 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 -     1.89: 7
        1.89 -     2.64: 88
        2.64 -     3.40: 4342
        3.40 -     4.15: 9286
        4.15 -     4.90: 14469
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 109 " - " O   HOH Z 417 "  1.140 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  81 " - " O   HOH Z 186 "  1.276 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  18 " - " O   HOH Z 102 "  1.388 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 296 "  1.566 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  43 " - " O   HOH Z 169 "  1.713 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 28187 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_238/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/model_refine_001.geo

CPU time processing inputs: 9.94


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


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


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


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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5182   r_free= 0.5055   ksol= 0.00   Bsol= 0.00   scale= 0.761    |
|                                                                             |
| 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:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.313088                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.6816 0.99   1458  161 0.4297 0.4453       6.665      6.7229|
|  2:  4.6816 -  3.7346 0.99   1406  154 0.4601 0.4748      6.8756      6.8978|
|  3:  3.7346 -  3.2680 0.99   1361  153 0.5008 0.4802      6.7251      6.7193|
|  4:  3.2680 -  2.9717 0.98   1374  148 0.5183 0.4854      6.5453      6.5225|
|  5:  2.9717 -  2.7601 0.99   1337  155 0.5603 0.5527      6.3838      6.3997|
|  6:  2.7601 -  2.5983 0.99   1374  149 0.5470 0.5097      6.2968      6.2037|
|  7:  2.5983 -  2.4687 0.98   1312  154 0.5296 0.4882      6.2405      6.1772|
|  8:  2.4687 -  2.3617 0.98   1339  144 0.5420 0.5025      6.1814       6.183|
|  9:  2.3617 -  2.2711 0.99   1347  139 0.5580 0.5633      6.1208      6.1735|
| 10:  2.2711 -  2.1930 0.99   1349  148 0.5591 0.5644      6.0987      6.1119|
| 11:  2.1930 -  2.1246 0.97   1307  156 0.5657 0.5522      6.0217      6.0625|
| 12:  2.1246 -  2.0640 0.98   1316  150 0.5451 0.5220      5.9533      5.9407|
| 13:  2.0640 -  2.0098 0.81   1087  115 0.5528 0.5692      5.8693      5.8018|
| 14:  2.0098 -  1.9609 0.20    263   33 0.5946 0.4228      5.9343       5.708|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0505 -  4.6816  1458   161  0.60  42.47   0.78     0.62     100527.59|
|  2:  4.6816 -  3.7346  1406   154  0.60  43.65   0.84     0.66     144845.02|
|  3:  3.7346 -  3.2680  1361   153  0.48  53.24   0.79     0.60     148979.15|
|  4:  3.2680 -  2.9717  1374   148  0.40  59.94   0.76     0.50     122861.95|
|  5:  2.9717 -  2.7601  1337   155  0.32  66.01   0.69     0.41      95632.55|
|  6:  2.7601 -  2.5983  1374   149  0.31  67.01   0.69     0.37      79890.01|
|  7:  2.5983 -  2.4687  1312   154  0.28  69.08   0.72     0.33      72790.61|
|  8:  2.4687 -  2.3617  1339   144  0.27  69.85   0.70     0.32      64667.06|
|  9:  2.3617 -  2.2711  1347   139  0.24  72.12   0.68     0.30      62869.33|
| 10:  2.2711 -  2.1930  1349   148  0.23  72.63   0.72     0.29      55870.74|
| 11:  2.1930 -  2.1246  1307   156  0.22  73.73   0.72     0.29      53821.44|
| 12:  2.1246 -  2.0640  1316   150  0.23  73.25   0.73     0.31      48357.13|
| 13:  2.0640 -  2.0098  1087   115  0.22  73.58   0.71     0.30      41290.82|
| 14:  2.0098 -  1.9609   263    33  0.26  70.56   0.70     0.27      30688.47|
|alpha:            min =        0.27 max =            0.66 mean =         0.41|
|beta:             min =    30688.47 max =       148979.15 mean =     84430.27|
|figures of merit: min =        0.00 max =            1.00 mean =         0.34|
|phase err.(work): min =        0.00 max =           90.00 mean =        64.04|
|phase err.(test): min =        0.00 max =           89.98 mean =        64.20|
|-----------------------------------------------------------------------------|

============================== 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 = 24.198029             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.108   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.139892              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.558   (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 |  0.888 -  1.289:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.289 -  1.690:        5 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.690 -  2.092:       64 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.092 -  2.493:      409 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.493 -  2.894:     1166 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.894 -  3.295:     2345 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.295 -  3.696:     3888 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.696 -  4.098:     5213 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.098 -  4.499:     6878 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.499 -  4.900:     8279 |
|-----------------------------------------------------------------------------|
|-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 |       53.883 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  0.888 |       2.533 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    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 = 11.918)------------------------------------------|
|    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 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5226   r_free= 0.5077   ksol= 0.00   Bsol= 0.00   scale= 0.733    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.313281                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5126   r_free= 0.5021   ksol= 0.32   Bsol= 20.00   scale= 0.948   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.25,11.39,7.87,0.00,0.00,0.00); trace/3= 8.50                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.307648                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.842845             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.594   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.102416              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.321   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5126      final r-factor (work) = 0.4548          |
| start r-factor (free) = 0.5021      final r-factor (free) = 0.4660          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 125.9506 = 22.84 * 0.50 * 6.3099 + 1.00 * 53.8828                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 71.7415 = 22.84 * 0.50 * 6.2675 + 1.00 * 0.1572                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4548      final r-factor (work) = 0.4126          |
| start r-factor (free) = 0.4660      final r-factor (free) = 0.4719          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.1917 = 2.10 * 1.00 * 6.2675 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.1038 = 2.10 * 1.00 * 6.2202 + 1.00 * 0.0264                              |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 23     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.57  18.10    None  None   None       |
|    all(noH): 2823   0      0.00    103.57  18.10    None  None   None       |
|    Sol.    : 438    0      0.00    103.57  27.95    None  None   None       |
|    Mac.    : 2385   0      0.00    76.16   16.29    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:     0.000 -  10.357: 1033   |   5:    51.784 -  62.141:   54        |
|      1:    10.357 -  20.714:  801   |   6:    62.141 -  72.497:   28        |
|      2:    20.714 -  31.070:  499   |   7:    72.497 -  82.854:    5        |
|      3:    31.070 -  41.427:  280   |   8:    82.854 -  93.211:    4        |
|      4:    41.427 -  51.784:  117   |   9:    93.211 - 103.568:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4126 r_free = 0.4719             target_work(ml) = 6.212         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4122 r_free = 0.4725             target_work(ml) = 6.212         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4122   r_free= 0.4725   ksol= 0.32   Bsol= 20.00   scale= 1.118   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.25,11.39,7.87,0.00,0.00,0.00); trace/3= 8.50                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.211930                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4098   r_free= 0.4665   ksol= 0.32   Bsol= 41.93   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.47,6.26,4.21,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.212965                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.860364             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.472  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.658235              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.530  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4098      final r-factor (work) = 0.3518          |
| start r-factor (free) = 0.4665      final r-factor (free) = 0.4207          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.3427 = 14.86 * 0.50 * 6.2160 + 1.00 * 0.1570                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.8274 = 14.86 * 0.50 * 6.1525 + 1.00 * 0.1132                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3518      final r-factor (work) = 0.3410          |
| start r-factor (free) = 0.4207      final r-factor (free) = 0.4088          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0755 = 0.66 * 1.00 * 6.1525 + 1.00 * 0.0257                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0279 = 0.66 * 1.00 * 6.1034 + 1.00 * 0.0104                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.25   16.51    None  None   None       |
|    all(noH): 2823   0      0.00    94.25   16.51    None  None   None       |
|    Sol.    : 438    0      0.00    94.25   27.96    None  None   None       |
|    Mac.    : 2385   0      0.00    73.44   14.41    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 -   9.425:  960   |   5:    47.126 -  56.551:   30        |
|      1:     9.425 -  18.851:  933   |   6:    56.551 -  65.977:   22        |
|      2:    18.851 -  28.276:  496   |   7:    65.977 -  75.402:    7        |
|      3:    28.276 -  37.701:  254   |   8:    75.402 -  84.827:    1        |
|      4:    37.701 -  47.126:  118   |   9:    84.827 -  94.252:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3410 r_free = 0.4088             target_work(ml) = 6.091         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3406 r_free = 0.4086             target_work(ml) = 6.090         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3406   r_free= 0.4086   ksol= 0.32   Bsol= 41.93   scale= 1.058   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.47,6.26,4.21,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.090440                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3394   r_free= 0.4065   ksol= 0.30   Bsol= 41.93   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.65,4.02,2.13,0.00,0.00,0.00); trace/3= 2.26                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.090384                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.245150             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.465  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.376656              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 157.167  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3394      final r-factor (work) = 0.2609          |
| start r-factor (free) = 0.4065      final r-factor (free) = 0.3155          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.5863 = 14.25 * 0.50 * 6.1036 + 1.00 * 0.1132                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.8678 = 14.25 * 0.50 * 6.0014 + 1.00 * 0.1222                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2609      final r-factor (work) = 0.2451          |
| start r-factor (free) = 0.3155      final r-factor (free) = 0.2998          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2710 = 0.38 * 1.00 * 6.0014 + 1.00 * 0.0105                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2146 = 0.38 * 1.00 * 5.8323 + 1.00 * 0.0178                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 11     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.83   16.38    None  None   None       |
|    all(noH): 2823   0      0.00    92.83   16.38    None  None   None       |
|    Sol.    : 438    0      1.83    92.83   30.35    None  None   None       |
|    Mac.    : 2385   0      0.00    73.32   13.82    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:     0.000 -   9.283:  950   |   5:    46.414 -  55.697:   39        |
|      1:     9.283 -  18.566:  941   |   6:    55.697 -  64.980:   20        |
|      2:    18.566 -  27.849:  482   |   7:    64.980 -  74.263:    9        |
|      3:    27.849 -  37.131:  266   |   8:    74.263 -  83.546:    1        |
|      4:    37.131 -  46.414:  113   |   9:    83.546 -  92.829:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2451 r_free = 0.2998             target_work(ml) = 5.810         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2446 r_free = 0.2994             target_work(ml) = 5.809         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2446   r_free= 0.2994   ksol= 0.30   Bsol= 41.93   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.65,4.02,2.13,0.00,0.00,0.00); trace/3= 2.26                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.808865                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2422   r_free= 0.2981   ksol= 0.32   Bsol= 41.93   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.10,1.51,0.91,0.00,0.00,0.00); trace/3= 0.44                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.807212                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.302101              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.269  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.396578              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.200   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2422      final r-factor (work) = 0.1970          |
| start r-factor (free) = 0.2981      final r-factor (free) = 0.2493          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.5857 = 5.30 * 0.50 * 5.8330 + 1.00 * 0.1222                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.2639 = 5.30 * 0.50 * 5.7287 + 1.00 * 0.0768                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1970      final r-factor (work) = 0.1720          |
| start r-factor (free) = 0.2493      final r-factor (free) = 0.2187          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2949 = 0.40 * 1.00 * 5.7287 + 1.00 * 0.0230                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2194 = 0.40 * 1.00 * 5.5717 + 1.00 * 0.0098                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.43   16.57    None  None   None       |
|    all(noH): 2823   0      0.00    84.43   16.57    None  None   None       |
|    Sol.    : 438    0      4.02    79.56   38.46    None  None   None       |
|    Mac.    : 2385   0      0.00    84.43   12.54    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.444:  885   |   5:    42.217 -  50.661:   90        |
|      1:     8.444 -  16.887: 1098   |   6:    50.661 -  59.104:   84        |
|      2:    16.887 -  25.330:  322   |   7:    59.104 -  67.548:   33        |
|      3:    25.330 -  33.774:  162   |   8:    67.548 -  75.991:   15        |
|      4:    33.774 -  42.217:  129   |   9:    75.991 -  84.434:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1720 r_free = 0.2187             target_work(ml) = 5.509         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1719 r_free = 0.2189             target_work(ml) = 5.509         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1719   r_free= 0.2189   ksol= 0.32   Bsol= 41.93   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.10,1.51,0.91,0.00,0.00,0.00); trace/3= 0.44                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.509211                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1719   r_free= 0.2197   ksol= 0.32   Bsol= 56.80   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.86,0.26,0.33,0.00,0.00,0.00); trace/3= -0.43                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.510731                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.012631              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.277  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.396347              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.017  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1719      final r-factor (work) = 0.1439          |
| start r-factor (free) = 0.2197      final r-factor (free) = 0.1920          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4761 = 3.01 * 0.50 * 5.5760 + 1.00 * 0.0769                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2593 = 3.01 * 0.50 * 5.4349 + 1.00 * 0.0727                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1439      final r-factor (work) = 0.1360          |
| start r-factor (free) = 0.1920      final r-factor (free) = 0.1847          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1638 = 0.40 * 1.00 * 5.4349 + 1.00 * 0.0098                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1254 = 0.40 * 1.00 * 5.3357 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.72   16.68    None  None   None       |
|    all(noH): 2823   0      0.00    88.72   16.68    None  None   None       |
|    Sol.    : 438    0      4.61    83.69   41.43    None  None   None       |
|    Mac.    : 2385   0      0.00    88.72   12.14    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.873:  993   |   5:    44.362 -  53.235:   99        |
|      1:     8.873 -  17.745: 1101   |   6:    53.235 -  62.107:   81        |
|      2:    17.745 -  26.617:  260   |   7:    62.107 -  70.980:   49        |
|      3:    26.617 -  35.490:  119   |   8:    70.980 -  79.852:   15        |
|      4:    35.490 -  44.362:  100   |   9:    79.852 -  88.725:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1360 r_free = 0.1847             target_work(ml) = 5.315         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1359 r_free = 0.1848             target_work(ml) = 5.316         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1359   r_free= 0.1848   ksol= 0.32   Bsol= 56.80   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.86,0.26,0.33,0.00,0.00,0.00); trace/3= -0.43                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.315508                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.6816 0.99   1458  161 0.1040 0.1471      5.4506      5.6737|
|  2:  4.6816 -  3.7346 0.99   1406  154 0.0957 0.1147       5.542      5.7303|
|  3:  3.7346 -  3.2680 0.99   1361  153 0.1300 0.1890      5.6401      6.0008|
|  4:  3.2680 -  2.9717 0.98   1374  148 0.1534 0.1933      5.6213      5.7882|
|  5:  2.9717 -  2.7601 0.99   1337  155 0.1678 0.1948      5.5122       5.654|
|  6:  2.7601 -  2.5983 0.99   1374  149 0.1557 0.2371      5.3938       5.585|
|  7:  2.5983 -  2.4687 0.98   1312  154 0.1513 0.1857      5.3163      5.4847|
|  8:  2.4687 -  2.3617 0.98   1339  144 0.1503 0.2121      5.2613      5.4777|
|  9:  2.3617 -  2.2711 0.99   1347  139 0.1475 0.2214      5.1859      5.4775|
| 10:  2.2711 -  2.1930 0.99   1349  148 0.1432 0.2184      5.1493      5.3418|
| 11:  2.1930 -  2.1246 0.97   1307  156 0.1385 0.2039      5.0696      5.3888|
| 12:  2.1246 -  2.0640 0.98   1316  150 0.1434 0.1864      5.0367      5.2425|
| 13:  2.0640 -  2.0098 0.81   1087  115 0.1360 0.1987      4.9003      5.1174|
| 14:  2.0098 -  1.9609 0.20    263   33 0.1170 0.1849      4.7909      4.9652|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0505 -  4.6816  1458   161  0.93  10.33   0.97     0.95       8483.19|
|  2:  4.6816 -  3.7346  1406   154  0.94   9.71   1.02     1.01      11495.82|
|  3:  3.7346 -  3.2680  1361   153  0.91  14.13   1.03     1.02      14105.71|
|  4:  3.2680 -  2.9717  1374   148  0.89  17.63   1.02     1.01      14475.97|
|  5:  2.9717 -  2.7601  1337   155  0.87  19.59   1.01     0.99      12032.03|
|  6:  2.7601 -  2.5983  1374   149  0.86  20.35   0.98     0.94      10090.47|
|  7:  2.5983 -  2.4687  1312   154  0.88  18.88   1.00     0.95       8333.95|
|  8:  2.4687 -  2.3617  1339   144  0.87  19.82   1.01     0.97       7926.38|
|  9:  2.3617 -  2.2711  1347   139  0.87  19.67   1.00     0.95       6839.48|
| 10:  2.2711 -  2.1930  1349   148  0.86  20.33   1.01     0.97       6746.50|
| 11:  2.1930 -  2.1246  1307   156  0.87  19.64   1.01     0.96       5847.59|
| 12:  2.1246 -  2.0640  1316   150  0.87  19.85   1.00     1.00       5422.33|
| 13:  2.0640 -  2.0098  1087   115  0.87  19.22   1.00     0.97       4173.66|
| 14:  2.0098 -  1.9609   263    33  0.91  15.53   0.98     0.92       3026.51|
|alpha:            min =        0.92 max =            1.02 mean =         0.98|
|beta:             min =     3026.51 max =        14475.97 mean =      8936.09|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.96 mean =        17.49|
|phase err.(test): min =        0.00 max =           89.82 mean =        16.80|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1361   r_free= 0.1857   ksol= 0.32   Bsol= 59.06   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.08,-0.20,0.23,-0.00,0.00,0.00); trace/3= -0.68                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.317498                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1361   r_free= 0.1857   ksol= 0.32   Bsol= 59.06   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.08,-0.20,0.23,-0.00,0.00,0.00); trace/3= -0.68                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.317498                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.6816 0.99   1458  161 0.1039 0.1517      5.4635      5.6923|
|  2:  4.6816 -  3.7346 0.99   1406  154 0.0968 0.1152       5.553      5.7316|
|  3:  3.7346 -  3.2680 0.99   1361  153 0.1309 0.1896      5.6456      6.0032|
|  4:  3.2680 -  2.9717 0.98   1374  148 0.1538 0.1940      5.6226      5.7904|
|  5:  2.9717 -  2.7601 0.99   1337  155 0.1679 0.1956      5.5129      5.6564|
|  6:  2.7601 -  2.5983 0.99   1374  149 0.1553 0.2362      5.3922      5.5821|
|  7:  2.5983 -  2.4687 0.98   1312  154 0.1509 0.1855      5.3144      5.4845|
|  8:  2.4687 -  2.3617 0.98   1339  144 0.1501 0.2113      5.2603      5.4774|
|  9:  2.3617 -  2.2711 0.99   1347  139 0.1472 0.2217      5.1848      5.4758|
| 10:  2.2711 -  2.1930 0.99   1349  148 0.1428 0.2182      5.1481      5.3434|
| 11:  2.1930 -  2.1246 0.97   1307  156 0.1384 0.2044      5.0692      5.3889|
| 12:  2.1246 -  2.0640 0.98   1316  150 0.1435 0.1861      5.0374      5.2427|
| 13:  2.0640 -  2.0098 0.81   1087  115 0.1361 0.1980      4.9001      5.1162|
| 14:  2.0098 -  1.9609 0.20    263   33 0.1170 0.1849      4.7898      4.9651|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0505 -  4.6816  1458   161  0.93  10.70   0.96     0.94       8851.19|
|  2:  4.6816 -  3.7346  1406   154  0.94   9.89   1.02     1.01      11774.94|
|  3:  3.7346 -  3.2680  1361   153  0.91  14.20   1.02     1.01      14254.60|
|  4:  3.2680 -  2.9717  1374   148  0.88  17.71   1.01     1.00      14560.36|
|  5:  2.9717 -  2.7601  1337   155  0.87  19.62   1.00     0.98      12061.07|
|  6:  2.7601 -  2.5983  1374   149  0.86  20.32   0.97     0.93      10081.46|
|  7:  2.5983 -  2.4687  1312   154  0.88  18.83   0.99     0.94       8308.87|
|  8:  2.4687 -  2.3617  1339   144  0.87  19.77   1.00     0.96       7912.19|
|  9:  2.3617 -  2.2711  1347   139  0.87  19.65   0.99     0.94       6830.27|
| 10:  2.2711 -  2.1930  1349   148  0.86  20.32   1.00     0.96       6742.58|
| 11:  2.1930 -  2.1246  1307   156  0.87  19.64   0.99     0.95       5854.40|
| 12:  2.1246 -  2.0640  1316   150  0.87  19.83   0.99     0.99       5422.21|
| 13:  2.0640 -  2.0098  1087   115  0.87  19.21   0.98     0.96       4165.96|
| 14:  2.0098 -  1.9609   263    33  0.91  15.49   0.96     0.91       3015.13|
|alpha:            min =        0.91 max =            1.01 mean =         0.97|
|beta:             min =     3015.13 max =        14560.36 mean =      9004.26|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.91 mean =        17.53|
|phase err.(test): min =        0.00 max =           89.93 mean =        16.83|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.918)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.73   16.68    None  None   None       |
|    all(noH): 2823   0      0.00    88.73   16.68    None  None   None       |
|    Sol.    : 438    0      4.61    83.69   41.43    None  None   None       |
|    Mac.    : 2385   0      0.00    88.73   12.14    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   8.875:  993   |   5:    44.365 -  53.238:   99        |
|      1:     8.875 -  17.748: 1101   |   6:    53.238 -  62.110:   81        |
|      2:    17.748 -  26.620:  260   |   7:    62.110 -  70.983:   49        |
|      3:    26.620 -  35.493:  119   |   8:    70.983 -  79.855:   15        |
|      4:    35.493 -  44.365:  100   |   9:    79.855 -  88.728:    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)= 344         
Filter by distance & map next to the model:
   mapped sites are within: 0.675 - 5.073
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 341 from: 344
   mapped sites are within: 0.776 - 5.073

peak=    8.721 closest distance to " CB  VAL A 230 " =    1.394
peak=    7.080 closest distance to " CG1 ILE A 234 " =    1.420
peak=    6.440 closest distance to " O   HOH Z  46 " =    1.452
peak=    6.215 closest distance to " O   HOH Z  57 " =    1.083
peak=    6.167 closest distance to " O   HOH Z 120 " =    1.275
peak=    6.047 closest distance to " O   GLN A  11 " =    1.027
peak=    5.893 closest distance to " O   HOH Z 404 " =    1.725
peak=    5.695 closest distance to " O   HOH Z 210 " =    1.578
peak=    5.686 closest distance to " O   HOH Z 117 " =    1.271
peak=    5.373 closest distance to " O   HOH Z 403 " =    2.018
peak=    5.358 closest distance to " O   HOH Z 248 " =    1.626
peak=    5.300 closest distance to " OD1 ASN A 301 " =    1.092
peak=    5.286 closest distance to " O   HOH Z 124 " =    1.509
peak=    5.115 closest distance to " O   HOH Z 415 " =    1.290
peak=    5.111 closest distance to " CG1 VAL A 296 " =    1.232
peak=    5.027 closest distance to " O   HOH Z 154 " =    2.083
peak=    5.022 closest distance to " NH2 ARG A 156 " =    1.172
peak=    5.010 closest distance to " O   HOH Z 102 " =    1.768
peak=    5.001 closest distance to " O   HOH Z 178 " =    1.012
peak=    4.964 closest distance to " CG  LEU A   5 " =    1.463
peak=    4.936 closest distance to " NZ  LYS A  76 " =    1.011
peak=    4.924 closest distance to " O   HOH Z 425 " =    1.744
peak=    4.897 closest distance to " CB  ARG A 275 " =    0.859
peak=    4.863 closest distance to " O   HOH Z 193 " =    1.762
peak=    4.777 closest distance to " O   HOH Z 128 " =    1.900
peak=    4.754 closest distance to " O   HOH Z 142 " =    2.455
peak=    4.737 closest distance to " CG  PRO A 280 " =    0.864
peak=    4.730 closest distance to " O   HOH Z 126 " =    1.629
peak=    4.601 closest distance to " O   HOH Z 130 " =    2.478
peak=    4.590 closest distance to " CD2 TRP A 179 " =    1.304
peak=    4.590 closest distance to " CB  ASN A 285 " =    0.994
peak=    4.552 closest distance to " OE1 GLN A  55 " =    1.570
peak=    4.547 closest distance to " CB  VAL A 296 " =    1.475
peak=    4.531 closest distance to " O   HOH Z  49 " =    1.604
peak=    4.493 closest distance to " O   HOH Z 255 " =    1.261
peak=    4.472 closest distance to " CB  SER A  63 " =    1.194
peak=    4.454 closest distance to " O   HOH Z 394 " =    1.793
peak=    4.435 closest distance to " O   HOH Z  80 " =    2.303
peak=    4.416 closest distance to " O   HOH Z 431 " =    1.724
peak=    4.397 closest distance to " O   HOH Z 433 " =    1.903
peak=    4.389 closest distance to " CG AARG A 275 " =    1.236
peak=    4.386 closest distance to " CA  TYR A  30 " =    0.898
peak=    4.373 closest distance to " NH2 ARG A  56 " =    2.253
peak=    4.325 closest distance to " O   HOH Z 146 " =    1.611
peak=    4.316 closest distance to " OE1 GLU A   2 " =    1.376
peak=    4.305 closest distance to " CB  GLU A 175 " =    1.321
peak=    4.302 closest distance to " O   HOH Z 412 " =    3.292
peak=    4.281 closest distance to " O   HOH Z 389 " =    2.152
peak=    4.267 closest distance to " N   SER A 164 " =    1.015
peak=    4.267 closest distance to " O   HOH Z  44 " =    1.522
peak=    4.247 closest distance to " CB  VAL A 230 " =    1.253
peak=    4.227 closest distance to " O   HOH Z 146 " =    1.767
peak=    4.213 closest distance to " N   GLU A  44 " =    1.336
peak=    4.207 closest distance to " NE2 GLN A  11 " =    0.988
peak=    4.203 closest distance to " O   HOH Z  85 " =    1.760
peak=    4.201 closest distance to " O   HOH Z  76 " =    1.200
peak=    4.193 closest distance to " CB  GLN A 223 " =    1.493
peak=    4.184 closest distance to " CE1 HIS A 108 " =    1.158
peak=    4.147 closest distance to " CB  GLN A 183 " =    1.249
peak=    4.147 closest distance to " O   HOH Z 368 " =    3.096
peak=    4.141 closest distance to " CD2 LEU A 228 " =    1.206
peak=    4.127 closest distance to " O   HOH Z 234 " =    3.370
peak=    4.127 closest distance to " CD2 LEU A   5 " =    1.273
peak=    4.098 closest distance to " O   PRO A 198 " =    1.502
peak=    4.094 closest distance to " OE1 GLN A  11 " =    2.099
peak=    4.085 closest distance to " CG  PRO A  54 " =    1.274
peak=    4.053 closest distance to " CD  LYS A 166 " =    1.583
peak=    4.047 closest distance to " O   HOH Z 279 " =    1.051
peak=    4.019 closest distance to " CA  ALA A  51 " =    1.051
peak=    4.015 closest distance to " CB  SER A 141 " =    1.052
peak=    4.014 closest distance to " CA  ALA A 100 " =    1.243
peak=    4.006 closest distance to " O   HOH Z 111 " =    1.815
peak=    4.001 closest distance to " CG  PRO A 243 " =    1.131
peak=    3.979 closest distance to " O   HOH Z 134 " =    2.365
peak=    3.976 closest distance to " CB  TRP A 179 " =    1.306
peak=    3.966 closest distance to " O   SER A  87 " =    2.205
peak=    3.949 closest distance to " O   ALA A 165 " =    1.345
peak=    3.947 closest distance to " O   HOH Z  54 " =    1.244
peak=    3.947 closest distance to " O   HOH Z  40 " =    1.891
peak=    3.944 closest distance to " O   HOH Z 414 " =    2.733
peak=    3.939 closest distance to " CG  ARG A  66 " =    1.034
peak=    3.927 closest distance to " CA  SER A  12 " =    1.380
peak=    3.924 closest distance to " CG2 VAL A 296 " =    1.047
peak=    3.900 closest distance to " CG2 THR A 220 " =    0.776
peak=    3.877 closest distance to " CB  PRO A  54 " =    0.973
peak=    3.876 closest distance to " NE1 TRP A  92 " =    1.500
peak=    3.864 closest distance to " CA  ARG A 195 " =    1.176
peak=    3.855 closest distance to " CB  ASN A 187 " =    1.358
peak=    3.854 closest distance to " O   HOH Z 327 " =    1.636
peak=    3.844 closest distance to " O   HOH Z  68 " =    2.126
peak=    3.842 closest distance to " O   HOH Z 130 " =    1.182
peak=    3.838 closest distance to " O   HOH Z 406 " =    1.400
peak=    3.809 closest distance to " CG1 ILE A  33 " =    1.256
peak=    3.806 closest distance to " CA  VAL A  41 " =    0.922
peak=    3.792 closest distance to " CA  ASP A 191 " =    1.067
peak=    3.792 closest distance to " CA  TRP A  85 " =    1.181
peak=    3.790 closest distance to " O   HOH Z 108 " =    1.367
peak=    3.786 closest distance to " O   HOH Z 289 " =    1.708
peak=    3.786 closest distance to " CG2 VAL A 197 " =    1.270
peak=    3.778 closest distance to " O   HOH Z 357 " =    2.055
peak=    3.759 closest distance to " O   HOH Z 236 " =    1.714
peak=    3.759 closest distance to " CD  ARG A  36 " =    1.132
peak=    3.755 closest distance to " CZ  PHE A 218 " =    1.176
peak=    3.737 closest distance to " CB BVAL A  41 " =    1.085
peak=    3.735 closest distance to " O   HOH Z 427 " =    2.802
peak=    3.733 closest distance to " CB  ASN A 148 " =    1.203
peak=    3.730 closest distance to " OG  SER A 245 " =    1.445
peak=    3.729 closest distance to " CZ  PHE A  38 " =    1.106
peak=    3.724 closest distance to " O   HOH Z 421 " =    2.172
peak=    3.721 closest distance to " CB  THR A  31 " =    1.450
peak=    3.715 closest distance to " O   HOH Z 238 " =    1.887
peak=    3.709 closest distance to " O   HOH Z 227 " =    1.807
peak=    3.708 closest distance to " O   HOH Z 422 " =    0.871
peak=    3.705 closest distance to " O   HOH Z 183 " =    1.872
peak=    3.705 closest distance to " CB  SER A  26 " =    1.724
peak=    3.704 closest distance to " CB  VAL A 202 " =    1.341
peak=    3.693 closest distance to " O   HOH Z 369 " =    1.777
peak=    3.690 closest distance to " CE  LYS A 119 " =    1.291
peak=    3.670 closest distance to " O   HOH Z 418 " =    2.959
peak=    3.659 closest distance to " O   HOH Z  95 " =    1.594
peak=    3.656 closest distance to " CG  PRO A 198 " =    1.321
peak=    3.656 closest distance to " O   HOH Z 144 " =    1.644
peak=    3.648 closest distance to " CG2 ILE A  20 " =    1.312
peak=    3.645 closest distance to " O   VAL A  72 " =    1.219
peak=    3.645 closest distance to " OG  SER A  62 " =    2.673
peak=    3.642 closest distance to " CB  PRO A 243 " =    1.098
peak=    3.636 closest distance to " CD  GLN A 194 " =    1.593
peak=    3.635 closest distance to " O   HOH Z 131 " =    2.507
peak=    3.635 closest distance to " O   HOH Z 126 " =    2.273
peak=    3.633 closest distance to " CG2AVAL A  72 " =    1.953
peak=    3.632 closest distance to " O   HOH Z 340 " =    1.768
peak=    3.629 closest distance to " CA  THR A  82 " =    1.817
peak=    3.626 closest distance to " O   ASP A 200 " =    1.539
peak=    3.626 closest distance to " O   HOH Z  53 " =    1.207
peak=    3.625 closest distance to " O   HOH Z 396 " =    1.221
peak=    3.623 closest distance to " O   HOH Z 298 " =    5.073
peak=    3.622 closest distance to " O   HOH Z 423 " =    1.837
peak=    3.616 closest distance to " CA  ASP A 140 " =    1.383
peak=    3.609 closest distance to " O   HOH Z  97 " =    1.223
peak=    3.608 closest distance to " O   HOH Z 249 " =    1.150
peak=    3.604 closest distance to " N   ASN A  39 " =    1.295
peak=    3.599 closest distance to " NH1AARG A 145 " =    1.225
peak=    3.591 closest distance to " CD  GLN A  73 " =    1.287
peak=    3.591 closest distance to " OD2 ASP A 298 " =    0.905
peak=    3.589 closest distance to " O   HOH Z 435 " =    1.969
peak=    3.588 closest distance to " O   HOH Z 438 " =    3.018
peak=    3.586 closest distance to " O   HOH Z 415 " =    1.529
peak=    3.583 closest distance to " CG  LEU A 228 " =    1.230
peak=    3.575 closest distance to " CB  SER A  62 " =    3.742
peak=    3.574 closest distance to " O   PRO A  90 " =    1.525
peak=    3.569 closest distance to " N   ALA A   1 " =    1.347
peak=    3.568 closest distance to " N   THR A  42 " =    1.489
peak=    3.560 closest distance to " CE1 TYR A  30 " =    1.085
peak=    3.558 closest distance to " O   HOH Z  80 " =    3.206
peak=    3.554 closest distance to " O   HOH Z 132 " =    2.767
peak=    3.550 closest distance to " O   HOH Z 301 " =    1.702
peak=    3.546 closest distance to " O   HOH Z 209 " =    2.350
peak=    3.543 closest distance to " CG1 ILE A  20 " =    1.380
peak=    3.542 closest distance to " O   ASN A 285 " =    0.874
peak=    3.540 closest distance to " O   HOH Z 381 " =    1.396
peak=    3.538 closest distance to " O   HOH Z  13 " =    1.680
peak=    3.535 closest distance to " O   HOH Z 158 " =    1.383
peak=    3.532 closest distance to " CB  GLN A  58 " =    1.229
peak=    3.526 closest distance to " NH1AARG A 275 " =    1.064
peak=    3.525 closest distance to " O   HOH Z  78 " =    1.717
peak=    3.520 closest distance to " CG  GLN A  77 " =    0.881
peak=    3.517 closest distance to " O   HOH Z 299 " =    3.922
peak=    3.513 closest distance to " CG1 VAL A 153 " =    1.037
peak=    3.513 closest distance to " O   HOH Z  44 " =    2.754
peak=    3.513 closest distance to " O   HOH Z 371 " =    2.598
peak=    3.508 closest distance to " CB  ALA A 299 " =    1.244
peak=    3.506 closest distance to " CB  THR A 235 " =    1.268
peak=    3.497 closest distance to " O   HOH Z 234 " =    2.119
peak=    3.497 closest distance to " CZ3 TRP A 266 " =    1.044
peak=    3.496 closest distance to " CB  ARG A  79 " =    0.880
peak=    3.494 closest distance to " CB  SER A  62 " =    1.118
peak=    3.486 closest distance to " CB  ASN A  45 " =    1.176
peak=    3.484 closest distance to " O   HOH Z  39 " =    1.614
peak=    3.481 closest distance to " O   HOH Z 383 " =    2.215
peak=    3.478 closest distance to " CA  ILE A 120 " =    1.149
peak=    3.476 closest distance to " O   HOH Z 232 " =    2.293
peak=    3.473 closest distance to " CB  GLN A  73 " =    1.217
peak=    3.468 closest distance to " O  BHOH Z 338 " =    2.311
peak=    3.468 closest distance to " O   HOH Z 169 " =    2.825
peak=    3.464 closest distance to " CD  ARG A  24 " =    1.168
peak=    3.464 closest distance to " O   HOH Z 409 " =    3.446
peak=    3.456 closest distance to " CB  GLU A 277 " =    0.908
peak=    3.454 closest distance to " O   HOH Z 132 " =    2.323
peak=    3.452 closest distance to " O   HOH Z  47 " =    2.773
peak=    3.450 closest distance to " CB  SER A  97 " =    1.358
peak=    3.449 closest distance to " CB  GLU A 152 " =    1.128
peak=    3.436 closest distance to " CG  ARG A  36 " =    1.180
peak=    3.435 closest distance to " O   HOH Z 359 " =    1.543
peak=    3.434 closest distance to " CB  GLN A  88 " =    1.414
peak=    3.432 closest distance to " CB  PHE A  16 " =    1.214
peak=    3.431 closest distance to " N   CYS A 260 " =    1.204
peak=    3.430 closest distance to " O   HOH Z 366 " =    2.192
peak=    3.423 closest distance to " O   HOH Z 214 " =    1.381
peak=    3.418 closest distance to " O   HOH Z 272 " =    2.014
peak=    3.418 closest distance to " O   HOH Z  63 " =    2.451
peak=    3.417 closest distance to " O   HOH Z 284 " =    3.064
peak=    3.415 closest distance to " N   VAL A 125 " =    1.438
peak=    3.412 closest distance to " CB  VAL A 265 " =    1.336
peak=    3.410 closest distance to " O   HOH Z 250 " =    1.257
peak=    3.400 closest distance to " O   HOH Z 258 " =    2.238
peak=    3.398 closest distance to " CB  TRP A 266 " =    1.075
peak=    3.395 closest distance to " O   GLU A   2 " =    1.667
peak=    3.391 closest distance to " CE3 TRP A  85 " =    1.179
peak=    3.391 closest distance to " CB  GLU A 236 " =    1.300
peak=    3.390 closest distance to " CG  ARG A 138 " =    1.453
peak=    3.384 closest distance to " O   ASP A 191 " =    1.699
peak=    3.381 closest distance to " O   HOH Z  29 " =    1.259
peak=    3.379 closest distance to " CB  GLU A 128 " =    1.285
peak=    3.377 closest distance to " O   HOH Z 350 " =    1.345
peak=    3.367 closest distance to " OE1 GLN A 223 " =    2.122
peak=    3.366 closest distance to " NZ  LYS A 117 " =    2.755
peak=    3.364 closest distance to " O   HOH Z 371 " =    3.155
peak=    3.363 closest distance to " CD2 TRP A 179 " =    2.412
peak=    3.362 closest distance to " O   HOH Z 361 " =    2.502
peak=    3.361 closest distance to " O   HOH Z 365 " =    2.183
peak=    3.359 closest distance to " C   ALA A 299 " =    0.951
peak=    3.358 closest distance to " CB  SER A   3 " =    1.113
peak=    3.351 closest distance to " O   HOH Z 136 " =    1.313
peak=    3.351 closest distance to " CG2 THR A  42 " =    0.834
peak=    3.350 closest distance to " CB  TRP A 150 " =    1.508
peak=    3.346 closest distance to " CB  PRO A 198 " =    1.094
peak=    3.345 closest distance to " ND2 ASN A 249 " =    0.873
peak=    3.345 closest distance to " CD1 TRP A 274 " =    1.276
peak=    3.341 closest distance to " CZ2 TRP A 274 " =    1.109
peak=    3.335 closest distance to " CG  GLN A  11 " =    1.132
peak=    3.331 closest distance to " CD  ARG A 159 " =    0.850
peak=    3.328 closest distance to " O   HOH Z 109 " =    1.763
peak=    3.325 closest distance to " O   HOH Z 245 " =    1.401
peak=    3.324 closest distance to " CE1 TYR A 186 " =    1.312
peak=    3.322 closest distance to " CA  SER A  32 " =    1.650
peak=    3.318 closest distance to " CD  LYS A 119 " =    1.994
peak=    3.314 closest distance to " O   HOH Z 339 " =    1.472
peak=    3.311 closest distance to " O   HOH Z  38 " =    1.536
peak=    3.310 closest distance to " O   HOH Z 316 " =    3.034
peak=    3.309 closest distance to " CG2 THR A 221 " =    1.234
peak=    3.308 closest distance to " O   HOH Z  56 " =    1.741
peak=    3.308 closest distance to " CB  MET A  40 " =    0.907
peak=    3.302 closest distance to " CB  ARG A 269 " =    1.864
peak=    3.300 closest distance to " O   HOH Z 199 " =    1.499
peak=    3.298 closest distance to " O   ALA A 158 " =    1.085
peak=    3.296 closest distance to " O   HOH Z 271 " =    1.664
peak=    3.291 closest distance to " CG1 ILE A 120 " =    1.102
peak=    3.289 closest distance to " OD2 ASP A 298 " =    3.340
peak=    3.278 closest distance to " CA  THR A 246 " =    0.969
peak=    3.276 closest distance to " O   HOH Z 247 " =    1.275
peak=    3.275 closest distance to " OG  SER A 135 " =    1.432
peak=    3.274 closest distance to " NE2 HIS A 108 " =    0.776
peak=    3.273 closest distance to " CB  SER A 210 " =    1.202
peak=    3.271 closest distance to " CA  LEU A  83 " =    1.437
peak=    3.270 closest distance to " O   HOH Z 437 " =    2.448
peak=    3.264 closest distance to " O   HOH Z 277 " =    1.305
peak=    3.260 closest distance to " ND2 ASN A 301 " =    0.985
peak=    3.259 closest distance to " CD  ARG A 195 " =    1.102
peak=    3.259 closest distance to " O   LYS A 289 " =    0.980
peak=    3.257 closest distance to " O   HOH Z 155 " =    3.204
peak=    3.253 closest distance to " CG2 ILE A 234 " =    1.177
peak=    3.252 closest distance to " O   HOH Z  48 " =    1.538
peak=    3.251 closest distance to " CG2 VAL A 268 " =    1.224
peak=    3.250 closest distance to " O   HOH Z 426 " =    1.235
peak=    3.248 closest distance to " CD  LYS A  76 " =    1.897
peak=    3.247 closest distance to " CD  PRO A  54 " =    0.994
peak=    3.247 closest distance to " O   HOH Z  88 " =    3.046
peak=    3.246 closest distance to " O   GLY A  91 " =    1.269
peak=    3.244 closest distance to " OG  SER A  62 " =    3.227
peak=    3.242 closest distance to " CA  ARG A 139 " =    1.404
peak=    3.233 closest distance to " CA  ARG A 195 " =    1.498
peak=    3.231 closest distance to " NE2 HIS A 115 " =    1.103
peak=    3.229 closest distance to " O   HOH Z 185 " =    1.782
peak=    3.228 closest distance to " O   HOH Z 380 " =    1.880
peak=    3.223 closest distance to " O   HOH Z   4 " =    1.573
peak=    3.223 closest distance to " CB  GLU A  46 " =    1.119
peak=    3.223 closest distance to " NH2 ARG A  79 " =    1.222
peak=    3.220 closest distance to " CA  ARG A  36 " =    0.967
peak=    3.217 closest distance to " CB  GLN A  73 " =    1.150
peak=    3.217 closest distance to " O   ARG A  14 " =    1.636
peak=    3.207 closest distance to " O   HOH Z 142 " =    1.698
peak=    3.207 closest distance to " O   HOH Z 291 " =    1.493
peak=    3.206 closest distance to " CA  ALA A 248 " =    1.284
peak=    3.206 closest distance to " CG  MET A 185 " =    1.145
peak=    3.206 closest distance to " O   HOH Z 337 " =    2.004
peak=    3.205 closest distance to " O   HOH Z 152 " =    2.287
peak=    3.205 closest distance to " CB  ALA A 248 " =    1.342
peak=    3.203 closest distance to " O   HOH Z  77 " =    1.482
peak=    3.203 closest distance to " CD2 LEU A 297 " =    0.922
peak=    3.200 closest distance to " O   HOH Z 298 " =    4.135
peak=    3.198 closest distance to " CD1 LEU A   5 " =    1.531
peak=    3.197 closest distance to " O   HOH Z 408 " =    2.043
peak=    3.192 closest distance to " NH2AARG A 145 " =    1.063
peak=    3.192 closest distance to " O   HOH Z  47 " =    1.925
peak=    3.190 closest distance to " O   HOH Z 331 " =    1.144
peak=    3.190 closest distance to " O   HOH Z  57 " =    2.599
peak=    3.189 closest distance to " O   HOH Z 422 " =    2.877
peak=    3.189 closest distance to " O   HOH Z 176 " =    2.462
peak=    3.183 closest distance to " CA  ASP A 162 " =    1.138
peak=    3.183 closest distance to " N   ASP A 162 " =    2.200
peak=    3.181 closest distance to " O   HOH Z 147 " =    1.634
peak=    3.177 closest distance to " O   HOH Z 393 " =    3.642
peak=    3.177 closest distance to " CG1BVAL A  72 " =    2.673
peak=    3.174 closest distance to " O   HOH Z 280 " =    3.569
peak=    3.171 closest distance to " O   HOH Z 172 " =    3.226
peak=    3.170 closest distance to " O   HOH Z 384 " =    1.362
peak=    3.170 closest distance to " O   HOH Z 285 " =    1.502
peak=    3.169 closest distance to " O   HOH Z 255 " =    2.352
peak=    3.169 closest distance to " O   HOH Z 256 " =    2.225
peak=    3.163 closest distance to " O   HOH Z  85 " =    1.482
peak=    3.157 closest distance to " CB  TYR A  30 " =    1.019
peak=    3.156 closest distance to " CA  ASP A 149 " =    1.323
peak=    3.154 closest distance to " O   HOH Z 126 " =    1.954
peak=    3.151 closest distance to " CB  ALA A   1 " =    1.398
peak=    3.150 closest distance to " O   HOH Z  59 " =    1.910
peak=    3.148 closest distance to " CA  CYS A 260 " =    1.391
peak=    3.145 closest distance to " O   HOH Z 213 " =    1.562
peak=    3.145 closest distance to " CB  TRP A 179 " =    1.804
peak=    3.142 closest distance to " NH1 ARG A  14 " =    1.124
peak=    3.140 closest distance to " CB  ALA A 100 " =    1.217
peak=    3.136 closest distance to " CZ2 TRP A 150 " =    1.056
peak=    3.132 closest distance to " O   HOH Z 214 " =    2.469
peak=    3.127 closest distance to " CA  ILE A  33 " =    1.470
peak=    3.127 closest distance to " CB  ALA A 292 " =    0.811
peak=    3.126 closest distance to " O   HOH Z  44 " =    2.089
peak=    3.123 closest distance to " N   ASP A 286 " =    0.934
peak=    3.122 closest distance to " CD  GLN A  88 " =    0.960
peak=    3.120 closest distance to " CD1 ILE A 199 " =    1.316
peak=    3.117 closest distance to " O   HOH Z 173 " =    2.743
peak=    3.112 closest distance to " O   HOH Z 116 " =    2.522
peak=    3.110 closest distance to " N   TYR A  15 " =    0.873
peak=    3.107 closest distance to " CB  MET A 105 " =    0.926
peak=    3.106 closest distance to " CZ3 TRP A  92 " =    1.197
peak=    3.073 closest distance to " O   HOH Z 373 " =    1.629
peak=    3.072 closest distance to " CG  LYS A  76 " =    1.060
peak=    3.049 closest distance to " OD1 ASN A 217 " =    1.704
peak=    3.048 closest distance to " CB  ALA A 242 " =    1.030
peak=    3.047 closest distance to " CB  SER A  99 " =    1.235
peak=    3.042 closest distance to " O   HOH Z 419 " =    2.169
peak=    3.035 closest distance to " O   HOH Z 402 " =    1.157
peak=    3.032 closest distance to " CA  GLN A  11 " =    1.172

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 218         
Filter by distance & map next to the model:
   mapped sites are within: 0.489 - 5.887
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 214 from: 218
   mapped sites are within: 0.755 - 5.887

peak=   -5.677 closest distance to " CG2 VAL A 230 " =    0.810
peak=   -4.560 closest distance to " CD  ARG A  14 " =    3.067
peak=   -4.408 closest distance to " OD1 ASN A 301 " =    0.755
peak=   -4.358 closest distance to " CG  PRO A 243 " =    1.817
peak=   -4.356 closest distance to " CG  GLN A  58 " =    0.975
peak=   -4.319 closest distance to " O   GLN A  11 " =    1.038
peak=   -4.313 closest distance to " O   HOH Z 422 " =    1.141
peak=   -4.231 closest distance to " CD2 TYR A  30 " =    2.682
peak=   -4.214 closest distance to " O   PRO A 198 " =    1.296
peak=   -4.207 closest distance to " CD1 PHE A  59 " =    1.956
peak=   -4.178 closest distance to " CD  GLN A 223 " =    1.641
peak=   -4.166 closest distance to " O   HOH Z 109 " =    2.991
peak=   -4.105 closest distance to " O   HOH Z 384 " =    1.579
peak=   -4.047 closest distance to " O   HOH Z 411 " =    5.336
peak=   -3.998 closest distance to " CG2BVAL A  41 " =    2.726
peak=   -3.980 closest distance to " CB  ALA A 161 " =    2.498
peak=   -3.953 closest distance to " O   HOH Z 155 " =    1.710
peak=   -3.947 closest distance to " CG1 VAL A 296 " =    1.002
peak=   -3.941 closest distance to " OG  SER A  97 " =    2.353
peak=   -3.921 closest distance to " O   HOH Z  92 " =    1.246
peak=   -3.898 closest distance to " O   HOH Z 110 " =    1.420
peak=   -3.876 closest distance to " CG1 VAL A 112 " =    2.472
peak=   -3.851 closest distance to " O   HOH Z 221 " =    1.155
peak=   -3.845 closest distance to " O   HOH Z   7 " =    1.310
peak=   -3.840 closest distance to " CD2 LEU A 237 " =    2.369
peak=   -3.808 closest distance to " NE  ARG A 156 " =    1.966
peak=   -3.807 closest distance to " CD1 LEU A 167 " =    2.117
peak=   -3.794 closest distance to " O   HOH Z 164 " =    5.887
peak=   -3.791 closest distance to " O   HOH Z  57 " =    1.031
peak=   -3.784 closest distance to " O   HOH Z 151 " =    0.958
peak=   -3.781 closest distance to " O   HOH Z 174 " =    1.824
peak=   -3.774 closest distance to " CD1 TRP A 179 " =    1.197
peak=   -3.765 closest distance to " CG2 ILE A  49 " =    2.743
peak=   -3.761 closest distance to " CD  GLN A  11 " =    0.820
peak=   -3.758 closest distance to " CG  ASP A 286 " =    1.089
peak=   -3.753 closest distance to " C   THR A 279 " =    1.211
peak=   -3.742 closest distance to " ND2 ASN A  39 " =    1.418
peak=   -3.729 closest distance to " CG2 VAL A 189 " =    2.068
peak=   -3.727 closest distance to " NH2 ARG A  36 " =    1.168
peak=   -3.706 closest distance to " O   HOH Z 166 " =    1.611
peak=   -3.703 closest distance to " CA  GLY A 203 " =    2.309
peak=   -3.700 closest distance to " CD  ARG A  36 " =    1.006
peak=   -3.690 closest distance to " O   HOH Z  37 " =    1.350
peak=   -3.676 closest distance to " C   LYS A  76 " =    1.887
peak=   -3.671 closest distance to " CB  ALA A 248 " =    2.131
peak=   -3.665 closest distance to " O   HOH Z 205 " =    0.861
peak=   -3.659 closest distance to " O   HOH Z 120 " =    1.225
peak=   -3.638 closest distance to " O  BHOH Z 338 " =    1.231
peak=   -3.637 closest distance to " C   VAL A 265 " =    1.012
peak=   -3.634 closest distance to " O   HOH Z 250 " =    1.734
peak=   -3.622 closest distance to " O   HOH Z 198 " =    1.235
peak=   -3.621 closest distance to " CA  ASP A 298 " =    1.105
peak=   -3.618 closest distance to " C   ASN A 285 " =    2.176
peak=   -3.609 closest distance to " O   HOH Z 351 " =    1.750
peak=   -3.607 closest distance to " O   HOH Z  35 " =    1.183
peak=   -3.606 closest distance to " O   HOH Z 425 " =    1.101
peak=   -3.589 closest distance to " O   SER A 273 " =    1.051
peak=   -3.583 closest distance to " O   LEU A 300 " =    2.452
peak=   -3.574 closest distance to " CG2 ILE A  20 " =    2.913
peak=   -3.570 closest distance to " O   HOH Z 119 " =    2.000
peak=   -3.556 closest distance to " CB  ALA A  43 " =    2.758
peak=   -3.554 closest distance to " O   HOH Z 234 " =    3.871
peak=   -3.549 closest distance to " O   HOH Z 290 " =    0.857
peak=   -3.538 closest distance to " O   HOH Z 388 " =    2.242
peak=   -3.535 closest distance to " O   HOH Z 109 " =    3.027
peak=   -3.535 closest distance to " C   HIS A 108 " =    1.193
peak=   -3.534 closest distance to " O   HOH Z 120 " =    0.761
peak=   -3.530 closest distance to " OH  TYR A 169 " =    0.834
peak=   -3.525 closest distance to " ND2 ASN A 249 " =    2.088
peak=   -3.525 closest distance to " O   HOH Z 411 " =    1.558
peak=   -3.518 closest distance to " CA  SER A 276 " =    1.421
peak=   -3.497 closest distance to " O   HOH Z 231 " =    1.934
peak=   -3.493 closest distance to " O   HOH Z   6 " =    2.240
peak=   -3.486 closest distance to " O   HOH Z 368 " =    2.003
peak=   -3.479 closest distance to " O   GLY A 241 " =    2.177
peak=   -3.466 closest distance to " O   ALA A  34 " =    2.481
peak=   -3.462 closest distance to " OD2 ASP A 298 " =    0.862
peak=   -3.461 closest distance to " O   HOH Z 377 " =    2.166
peak=   -3.458 closest distance to " O   HOH Z 362 " =    4.326
peak=   -3.457 closest distance to " O   HOH Z 131 " =    4.247
peak=   -3.457 closest distance to " CD  LYS A 289 " =    2.320
peak=   -3.445 closest distance to " O   HOH Z 210 " =    0.825
peak=   -3.442 closest distance to " OG BSER A 134 " =    1.463
peak=   -3.440 closest distance to " CZ  ARG A 156 " =    1.640
peak=   -3.439 closest distance to " CE3 TRP A 150 " =    2.381
peak=   -3.439 closest distance to " OXT GLY A 302 " =    2.862
peak=   -3.438 closest distance to " O   HOH Z 126 " =    1.893
peak=   -3.434 closest distance to " O   HOH Z 392 " =    1.417
peak=   -3.433 closest distance to " O   HOH Z  46 " =    1.041
peak=   -3.432 closest distance to " CG  LEU A   5 " =    0.924
peak=   -3.420 closest distance to " O   HOH Z 348 " =    2.409
peak=   -3.417 closest distance to " OD1 ASP A 298 " =    2.265
peak=   -3.413 closest distance to " O   HOH Z 340 " =    0.998
peak=   -3.411 closest distance to " O   HOH Z 285 " =    1.214
peak=   -3.407 closest distance to " SG  CYS A 260 " =    1.869
peak=   -3.402 closest distance to " N   ALA A   1 " =    2.417
peak=   -3.402 closest distance to " O   HOH Z  17 " =    1.595
peak=   -3.400 closest distance to " CZ  ARG A 259 " =    0.890
peak=   -3.400 closest distance to " O   HOH Z 432 " =    0.794
peak=   -3.397 closest distance to " CG2 THR A  18 " =    2.707
peak=   -3.395 closest distance to " CG  GLN A 103 " =    2.351
peak=   -3.394 closest distance to " O   HOH Z  52 " =    2.155
peak=   -3.391 closest distance to " O   HOH Z 219 " =    2.569
peak=   -3.383 closest distance to " O   HOH Z 124 " =    1.311
peak=   -3.381 closest distance to " O   ALA A 227 " =    1.151
peak=   -3.380 closest distance to " CZ3 TRP A  70 " =    1.453
peak=   -3.378 closest distance to " O   HOH Z 378 " =    0.896
peak=   -3.376 closest distance to " N   ALA A 295 " =    0.988
peak=   -3.371 closest distance to " CG2 VAL A 202 " =    2.644
peak=   -3.371 closest distance to " O   HOH Z 418 " =    1.307
peak=   -3.361 closest distance to " CB  SER A 210 " =    1.223
peak=   -3.361 closest distance to " O   HOH Z 353 " =    1.322
peak=   -3.359 closest distance to " O   HOH Z  44 " =    1.696
peak=   -3.357 closest distance to " CA  GLY A 133 " =    1.972
peak=   -3.356 closest distance to " NE2 GLN A 278 " =    1.915
peak=   -3.355 closest distance to " CD2 LEU A 237 " =    2.669
peak=   -3.349 closest distance to " ND2 ASN A  60 " =    1.946
peak=   -3.344 closest distance to " O   HOH Z 165 " =    1.991
peak=   -3.339 closest distance to " N   ALA A 226 " =    1.985
peak=   -3.337 closest distance to " O   HOH Z 176 " =    1.696
peak=   -3.334 closest distance to " O   HOH Z 109 " =    3.474
peak=   -3.333 closest distance to " O   HOH Z 171 " =    2.373
peak=   -3.333 closest distance to " CB  ASN A  45 " =    2.092
peak=   -3.333 closest distance to " OD1 ASN A 148 " =    1.284
peak=   -3.326 closest distance to " CA  GLU A 277 " =    1.239
peak=   -3.315 closest distance to " N   VAL A  72 " =    1.410
peak=   -3.314 closest distance to " CA  SER A 245 " =    2.292
peak=   -3.310 closest distance to " O   HOH Z 196 " =    1.396
peak=   -3.310 closest distance to " ND2 ASN A  60 " =    1.285
peak=   -3.305 closest distance to " CG2 VAL A 296 " =    1.071
peak=   -3.298 closest distance to " O   VAL A 174 " =    2.085
peak=   -3.296 closest distance to " O   HOH Z 166 " =    1.172
peak=   -3.294 closest distance to " CA  SER A 164 " =    2.100
peak=   -3.288 closest distance to " O   ASN A 187 " =    1.627
peak=   -3.287 closest distance to " O   SER A  95 " =    1.748
peak=   -3.285 closest distance to " CA  GLY A 241 " =    3.193
peak=   -3.280 closest distance to " O   HOH Z 109 " =    1.019
peak=   -3.279 closest distance to " CA  GLY A  75 " =    2.505
peak=   -3.276 closest distance to " CD1 TYR A 247 " =    2.460
peak=   -3.273 closest distance to " CB  HIS A  86 " =    2.443
peak=   -3.267 closest distance to " CZ  TYR A 172 " =    1.817
peak=   -3.266 closest distance to " O   PHE A  59 " =    2.326
peak=   -3.259 closest distance to " CD  ARG A 139 " =    1.102
peak=   -3.259 closest distance to " O   HOH Z 179 " =    2.266
peak=   -3.256 closest distance to " O   ASN A 301 " =    1.096
peak=   -3.249 closest distance to " O   HOH Z 144 " =    1.877
peak=   -3.243 closest distance to " CE2 PHE A  59 " =    2.393
peak=   -3.240 closest distance to " CG2 THR A 279 " =    1.551
peak=   -3.240 closest distance to " OG1 THR A 294 " =    2.439
peak=   -3.239 closest distance to " CB  ASP A 132 " =    2.362
peak=   -3.237 closest distance to " C   GLY A 133 " =    1.078
peak=   -3.230 closest distance to " O   HOH Z  29 " =    1.388
peak=   -3.228 closest distance to " O   HOH Z 345 " =    2.732
peak=   -3.224 closest distance to " CA  VAL A 197 " =    0.955
peak=   -3.222 closest distance to " CA  ALA A 114 " =    1.001
peak=   -3.220 closest distance to " O   SER A   3 " =    0.900
peak=   -3.215 closest distance to " CD2 HIS A 115 " =    1.093
peak=   -3.210 closest distance to " O   HOH Z 422 " =    0.984
peak=   -3.209 closest distance to " O   HOH Z 423 " =    2.706
peak=   -3.208 closest distance to " CG  ARG A 259 " =    2.498
peak=   -3.208 closest distance to " NE2 GLN A  77 " =    0.942
peak=   -3.205 closest distance to " OH  TYR A  68 " =    2.954
peak=   -3.204 closest distance to " O   TRP A  92 " =    2.170
peak=   -3.200 closest distance to " CA  TRP A 274 " =    1.212
peak=   -3.200 closest distance to " O   ASP A 298 " =    1.691
peak=   -3.199 closest distance to " O   HOH Z 424 " =    2.323
peak=   -3.198 closest distance to " N   ASP A 272 " =    1.175
peak=   -3.194 closest distance to " CE  MET A 105 " =    2.033
peak=   -3.193 closest distance to " O   HOH Z  60 " =    1.993
peak=   -3.188 closest distance to " OE2 GLU A 128 " =    1.848
peak=   -3.185 closest distance to " CD2 LEU A 237 " =    2.257
peak=   -3.185 closest distance to " O   HOH Z 243 " =    2.293
peak=   -3.183 closest distance to " O   HOH Z 388 " =    1.534
peak=   -3.182 closest distance to " CG  ARG A  24 " =    2.075
peak=   -3.180 closest distance to " OG  SER A  87 " =    1.719
peak=   -3.177 closest distance to " O   HOH Z  38 " =    1.308
peak=   -3.176 closest distance to " O   HOH Z  10 " =    1.741
peak=   -3.172 closest distance to " O   HOH Z 380 " =    4.434
peak=   -3.157 closest distance to " O   HOH Z 151 " =    1.555
peak=   -3.150 closest distance to " CG  GLU A  53 " =    1.230
peak=   -3.149 closest distance to " O   HOH Z 417 " =    1.006
peak=   -3.147 closest distance to " CD1 LEU A 101 " =    2.469
peak=   -3.141 closest distance to " O   HOH Z 405 " =    1.447
peak=   -3.141 closest distance to " O   HOH Z  52 " =    2.505
peak=   -3.140 closest distance to " O   HOH Z 145 " =    2.547
peak=   -3.132 closest distance to " O   GLU A 128 " =    1.503
peak=   -3.131 closest distance to " CG  LEU A  83 " =    2.068
peak=   -3.131 closest distance to " O   HOH Z 277 " =    1.441
peak=   -3.131 closest distance to " CG  ASP A 231 " =    0.772
peak=   -3.131 closest distance to " CD1 LEU A  96 " =    2.185
peak=   -3.130 closest distance to " OD1 ASN A 301 " =    1.047
peak=   -3.124 closest distance to " CG1 VAL A 197 " =    2.331
peak=   -3.123 closest distance to " C   GLY A 147 " =    1.691
peak=   -3.122 closest distance to " O   HOH Z 152 " =    1.342
peak=   -3.121 closest distance to " CB  PHE A  59 " =    2.287
peak=   -3.120 closest distance to " C   GLN A  94 " =    1.021
peak=   -3.118 closest distance to " NE  ARG A  66 " =    4.751
peak=   -3.117 closest distance to " O   HOH Z 387 " =    2.752
peak=   -3.116 closest distance to " CB  ALA A   9 " =    2.638
peak=   -3.114 closest distance to " SD  MET A 105 " =    2.423
peak=   -3.108 closest distance to " CD1 ILE A 109 " =    2.079
peak=   -3.108 closest distance to " O   HOH Z 394 " =    5.391
peak=   -3.107 closest distance to " CD  GLN A 223 " =    0.862
peak=   -3.104 closest distance to " O   HOH Z 126 " =    1.876
peak=   -3.102 closest distance to " O   HOH Z   1 " =    1.946
peak=   -3.092 closest distance to " C   GLN A 144 " =    0.975
peak=   -3.088 closest distance to " O  BHOH Z 338 " =    2.309
peak=   -3.086 closest distance to " CD  ARG A 269 " =    2.405
peak=   -3.086 closest distance to " C   LEU A 222 " =    0.929
peak=   -3.083 closest distance to " O   HOH Z 435 " =    1.359
peak=   -3.077 closest distance to " O   HOH Z 120 " =    0.758
peak=   -3.070 closest distance to " O   TYR A  15 " =    1.846
peak=   -3.067 closest distance to " O   ASN A 285 " =    1.254
peak=   -3.012 closest distance to " O   HOH Z 136 " =    1.158

================= 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    :  0.5182 0.5055   6.313088e+00   6.304781e+00
   1_bss:  0.5126 0.5021   6.307648e+00   6.305120e+00
   1_xyz:  0.4548 0.4660   6.257487e+00   6.275184e+00
   1_adp:  0.4126 0.4719   6.212290e+00   6.271969e+00
   1_occ:  0.4122 0.4725   6.211930e+00   6.272778e+00
   2_bss:  0.4098 0.4665   6.212965e+00   6.272476e+00
   2_xyz:  0.3518 0.4207   6.111663e+00   6.220229e+00
   2_adp:  0.3410 0.4088   6.090827e+00   6.201617e+00
   2_occ:  0.3406 0.4086   6.090440e+00   6.201301e+00
   3_bss:  0.3394 0.4065   6.090384e+00   6.200902e+00
   3_xyz:  0.2609 0.3155   5.862141e+00   6.020222e+00
   3_adp:  0.2451 0.2998   5.810068e+00   5.980613e+00
   3_occ:  0.2446 0.2994   5.808865e+00   5.980099e+00
   4_bss:  0.2422 0.2981   5.807212e+00   5.977339e+00
   4_xyz:  0.1970 0.2493   5.630097e+00   5.828351e+00
   4_adp:  0.1720 0.2187   5.509022e+00   5.707093e+00
   4_occ:  0.1719 0.2189   5.509211e+00   5.707784e+00
   5_bss:  0.1719 0.2197   5.510731e+00   5.708173e+00
   5_xyz:  0.1439 0.1920   5.360543e+00   5.576088e+00
   5_adp:  0.1360 0.1847   5.315235e+00   5.534615e+00
   5_occ:  0.1359 0.1848   5.315508e+00   5.535493e+00
   5_bss:  0.1361 0.1857   5.317498e+00   5.537350e+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:  0.318  20.001   6.253  11.392   7.867   0.000   0.000   0.000
   1_xyz:  0.318  20.001   6.253  11.392   7.867   0.000   0.000   0.000
   1_adp:  0.318  20.001   6.253  11.392   7.867   0.000   0.000   0.000
   1_occ:  0.318  20.001   6.253  11.392   7.867   0.000   0.000   0.000
   2_bss:  0.321  41.929   2.474   6.262   4.206   0.000   0.000   0.000
   2_xyz:  0.321  41.929   2.474   6.262   4.206   0.000   0.000   0.000
   2_adp:  0.321  41.929   2.474   6.262   4.206   0.000   0.000   0.000
   2_occ:  0.321  41.929   2.474   6.262   4.206   0.000   0.000   0.000
   3_bss:  0.305  41.929   0.645   4.020   2.127   0.000   0.000   0.000
   3_xyz:  0.305  41.929   0.645   4.020   2.127   0.000   0.000   0.000
   3_adp:  0.305  41.929   0.645   4.020   2.127   0.000   0.000   0.000
   3_occ:  0.305  41.929   0.645   4.020   2.127   0.000   0.000   0.000
   4_bss:  0.317  41.929  -1.104   1.508   0.912   0.000   0.000   0.000
   4_xyz:  0.317  41.929  -1.104   1.508   0.912   0.000   0.000   0.000
   4_adp:  0.317  41.929  -1.104   1.508   0.912   0.000   0.000   0.000
   4_occ:  0.317  41.929  -1.104   1.508   0.912   0.000   0.000   0.000
   5_bss:  0.323  56.805  -1.860   0.257   0.327   0.000   0.000   0.000
   5_xyz:  0.323  56.805  -1.860   0.257   0.327   0.000   0.000   0.000
   5_adp:  0.323  56.805  -1.860   0.257   0.327   0.000   0.000   0.000
   5_occ:  0.323  56.805  -1.860   0.257   0.327   0.000   0.000   0.000
   5_bss:  0.325  59.063  -2.083  -0.198   0.233  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  64.057 0.3420  0.4107    84416.827
   1_bss:  65.595 0.3207  0.4871    85039.521
   1_xyz:  57.973 0.4185  0.6244    70108.128
   1_adp:  57.000 0.4305  0.7272    68511.645
   1_occ:  57.082 0.4295  0.7245    68692.734
   2_bss:  56.665 0.4348  0.6430    68038.367
   2_xyz:  49.123 0.5305  0.7907    54825.982
   2_adp:  46.713 0.5612  0.8378    51243.971
   2_occ:  46.721 0.5610  0.8368    51145.837
   3_bss:  46.505 0.5637  0.7826    50773.279
   3_xyz:  34.398 0.7072  0.9442    28608.105
   3_adp:  32.188 0.7328  0.9773    25718.964
   3_occ:  32.163 0.7331  0.9775    25659.836
   4_bss:  31.970 0.7352  0.9188    25374.081
   4_xyz:  25.405 0.8064  0.9720    16654.125
   4_adp:  21.647 0.8456  0.9878    12827.718
   4_occ:  21.665 0.8454  0.9879    12863.230
   5_bss:  21.635 0.8458  0.9593    12899.032
   5_xyz:  18.383 0.8766  0.9762     9555.210
   5_adp:  17.402 0.8860  0.9757     8913.868
   5_occ:  17.419 0.8859  0.9756     8935.011
   5_bss:  17.463 0.8855  0.9666     9003.134
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3883e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3883e+01
   1_xyz:   1.768  0.014  0.111 18.467  0.007  4.121   1.5719e-01
   1_adp:   1.768  0.014  0.111 18.467  0.007  4.121   1.5719e-01
   1_occ:   1.768  0.014  0.111 18.467  0.007  4.121   1.5719e-01
   2_bss:   1.768  0.014  0.111 18.467  0.007  4.121   1.5719e-01
   2_xyz:   1.361  0.010  0.086 17.274  0.005  4.104   1.1319e-01
   2_adp:   1.361  0.010  0.086 17.274  0.005  4.104   1.1319e-01
   2_occ:   1.361  0.010  0.086 17.274  0.005  4.104   1.1319e-01
   3_bss:   1.361  0.010  0.086 17.274  0.005  4.104   1.1319e-01
   3_xyz:   1.442  0.012  0.096 16.516  0.006  4.107   1.2221e-01
   3_adp:   1.442  0.012  0.096 16.516  0.006  4.107   1.2221e-01
   3_occ:   1.442  0.012  0.096 16.516  0.006  4.107   1.2221e-01
   4_bss:   1.442  0.012  0.096 16.516  0.006  4.107   1.2221e-01
   4_xyz:   1.108  0.008  0.077 15.570  0.004  4.126   7.6768e-02
   4_adp:   1.108  0.008  0.077 15.570  0.004  4.126   7.6768e-02
   4_occ:   1.108  0.008  0.077 15.570  0.004  4.126   7.6768e-02
   5_bss:   1.108  0.008  0.077 15.570  0.004  4.126   7.6768e-02
   5_xyz:   1.118  0.008  0.083 15.300  0.004  4.124   7.2686e-02
   5_adp:   1.118  0.008  0.083 15.300  0.004  4.124   7.2686e-02
   5_occ:   1.118  0.008  0.083 15.300  0.004  4.124   7.2686e-02
   5_bss:   1.118  0.008  0.083 15.300  0.004  4.124   7.2686e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.888   6.9795e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.888   6.9795e+00
   1_xyz:  16.181  0.163  0.524 88.206  0.044  2.209   1.0875e-01
   1_adp:  16.181  0.163  0.524 88.206  0.044  2.209   1.0875e-01
   1_occ:  16.181  0.163  0.524 88.206  0.044  2.209   1.0875e-01
   2_bss:  16.181  0.163  0.524 88.206  0.044  2.209   1.0875e-01
   2_xyz:   8.246  0.097  0.286 87.576  0.044  2.129   8.0610e-02
   2_adp:   8.246  0.097  0.286 87.576  0.044  2.129   8.0610e-02
   2_occ:   8.246  0.097  0.286 87.576  0.044  2.129   8.0610e-02
   3_bss:   8.246  0.097  0.286 87.576  0.044  2.129   8.0610e-02
   3_xyz:   8.997  0.150  0.323 86.203  0.039  2.076   1.1001e-01
   3_adp:   8.997  0.150  0.323 86.203  0.039  2.076   1.1001e-01
   3_occ:   8.997  0.150  0.323 86.203  0.039  2.076   1.1001e-01
   4_bss:   8.997  0.150  0.323 86.203  0.039  2.076   1.1001e-01
   4_xyz:   6.962  0.054  0.240 84.860  0.035  2.182   6.4231e-02
   4_adp:   6.962  0.054  0.240 84.860  0.035  2.182   6.4231e-02
   4_occ:   6.962  0.054  0.240 84.860  0.035  2.182   6.4231e-02
   5_bss:   6.962  0.054  0.240 84.860  0.035  2.182   6.4231e-02
   5_xyz:   8.031  0.049  0.415 82.439  0.034  2.170   4.8156e-02
   5_adp:   8.031  0.049  0.415 82.439  0.034  2.170   4.8156e-02
   5_occ:   8.031  0.049  0.415 82.439  0.034  2.170   4.8156e-02
   5_bss:   8.031  0.049  0.415 82.439  0.034  2.170   4.8156e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 103.57   0.00  18.10  76.16   0.00  16.29 103.57   0.00  27.95
   1_occ: 103.57   0.00  18.10  76.16   0.00  16.29 103.57   0.00  27.95
   2_bss: 103.57   0.00  18.10  76.16   0.00  16.29 103.57   0.00  27.95
   2_xyz: 103.57   0.00  18.10  76.16   0.00  16.29 103.57   0.00  27.95
   2_adp:  94.25   0.00  16.51  73.44   0.00  14.41  94.25   0.00  27.96
   2_occ:  94.25   0.00  16.51  73.44   0.00  14.41  94.25   0.00  27.96
   3_bss:  94.25   0.00  16.51  73.44   0.00  14.41  94.25   0.00  27.96
   3_xyz:  94.25   0.00  16.51  73.44   0.00  14.41  94.25   0.00  27.96
   3_adp:  92.83   0.00  16.38  73.32   0.00  13.82  92.83   1.83  30.35
   3_occ:  92.83   0.00  16.38  73.32   0.00  13.82  92.83   1.83  30.35
   4_bss:  92.83   0.00  16.38  73.32   0.00  13.82  92.83   1.83  30.35
   4_xyz:  92.83   0.00  16.38  73.32   0.00  13.82  92.83   1.83  30.35
   4_adp:  84.43   0.00  16.57  84.43   0.00  12.54  79.56   4.02  38.46
   4_occ:  84.43   0.00  16.57  84.43   0.00  12.54  79.56   4.02  38.46
   5_bss:  84.43   0.00  16.57  84.43   0.00  12.54  79.56   4.02  38.46
   5_xyz:  84.43   0.00  16.57  84.43   0.00  12.54  79.56   4.02  38.46
   5_adp:  88.72   0.00  16.68  88.72   0.00  12.14  83.69   4.61  41.43
   5_occ:  88.72   0.00  16.68  88.72   0.00  12.14  83.69   4.61  41.43
   5_bss:  88.73   0.00  16.68  88.73   0.00  12.14  83.69   4.61  41.43
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.201    0.021    0.415
   1_adp:    1.201    0.021    0.415
   1_occ:    1.201    0.021    0.415
   2_bss:    1.201    0.021    0.415
   2_xyz:    1.603    0.044    0.599
   2_adp:    1.603    0.044    0.599
   2_occ:    1.603    0.044    0.599
   3_bss:    1.603    0.044    0.599
   3_xyz:    1.823    0.055    0.811
   3_adp:    1.823    0.055    0.811
   3_occ:    1.823    0.055    0.811
   4_bss:    1.823    0.055    0.811
   4_xyz:    2.137    0.093    0.887
   4_adp:    2.137    0.093    0.887
   4_occ:    2.137    0.093    0.887
   5_bss:    2.137    0.093    0.887
   5_xyz:    2.208    0.084    0.949
   5_adp:    2.208    0.084    0.949
   5_occ:    2.208    0.084    0.949
   5_bss:    2.208    0.084    0.949
------------------------------------------------------------------------

CPU time actual refinement: 349.91


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/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_238/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_238/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 349.76 
  Macro-tasks:
    bulk solvent and scale       = 43.27  
    individual site refinement   = 147.54 
    weights calculation          = 33.14  
    collect and process          = 6.34   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 230.39 
  Micro-tasks:
    mask                            = 3.18   
    f_calc                          = 109.94 
    alpha_beta                      = 8.30   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 119.52 
    fmodel                         = 7.02   
    r_factors                      = 0.22   
    phase_errors                   = 9.65   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 259.28 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.942 micro seconds
Total CPU time: 6.07 minutes
from_scatterers_fft:    629 calls, 109.63 s
gradients_fft:          573 calls, 106.24 s

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

# Date 2008-01-16 Time 01:04:00 PST -0800 (1200474240.50 s)
Start R-work = 0.5182, R-free = 0.5055 (no bulk solvent and anisotropic scale)
Final R-work = 0.1552, R-free = 0.2006 (no bulk solvent and anisotropic scale)

Start R-work = 0.5126, R-free = 0.5021
Final R-work = 0.1361, R-free = 0.1857