# Date 2008-01-16 Time 03:07:47 PST -0800 (1200481667.59 s)
#phil __OFF__

Command line arguments: "../1110.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 6063
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1110

-------------------------------------------------------------------------------
  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: (71.655, 45.9914, 88.5498, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.75, per 1000 atoms: 0.97


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3141 1.96439
Completeness in resolution range: 0.912602
Completeness with d_max=infinity: 0.910058

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3141
                             d_min =   1.9644

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: (71.655, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3141 1.96439
Completeness in resolution range: 0.912602
Completeness with d_max=infinity: 0.910058

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3145 -  4.2057 [2251/2278]  2027   224  10.0%
  bin  2:  4.2057 -  3.3497 [2173/2193]  1960   213   9.8%
  bin  3:  3.3497 -  2.9296 [2132/2151]  1912   220  10.3%
  bin  4:  2.9296 -  2.6633 [2110/2140]  1894   216  10.2%
  bin  5:  2.6633 -  2.4732 [2121/2140]  1909   212  10.0%
  bin  6:  2.4732 -  2.3280 [2089/2114]  1880   209  10.0%
  bin  7:  2.3280 -  2.2117 [2098/2126]  1893   205   9.8%
  bin  8:  2.2117 -  2.1157 [2062/2098]  1850   212  10.3%
  bin  9:  2.1157 -  2.0344 [2000/2113]  1812   188   9.4%
  bin 10:  2.0344 -  1.9644 [ 553/2112]   493    60  10.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 35
        2.42 -     3.04: 2203
        3.04 -     3.66: 4650
        3.66 -     4.28: 8945
        4.28 -     4.90: 12194
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.972 3.040 -x,y-1/2,-z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  2.019 3.120 x,y-1,z
  ... (remaining 28022 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_1110/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/model_refine_001.geo

CPU time processing inputs: 8.07


============================ 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 = 71.655 45.9914 88.54975 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 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5234   r_free= 0.5172   ksol= 0.00   Bsol= 0.00   scale= 0.750    |
|                                                                             |
| 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:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.319613                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6919 0.99   1462  164 0.4505 0.4320      6.6883      6.6879|
|  2:  4.6919 -  3.7420 0.99   1411  156 0.4765 0.4782      6.9041      6.9124|
|  3:  3.7420 -  3.2743 0.99   1366  153 0.5050 0.4583      6.7188      6.6825|
|  4:  3.2743 -  2.9773 0.99   1400  150 0.5335 0.5155      6.5622      6.5294|
|  5:  2.9773 -  2.7652 0.99   1347  154 0.5473 0.5380      6.3835      6.4105|
|  6:  2.7652 -  2.6030 0.99   1372  152 0.5500 0.5366      6.2998      6.2173|
|  7:  2.6030 -  2.4732 0.99   1344  156 0.5642 0.5072      6.2464      6.1907|
|  8:  2.4732 -  2.3660 0.98   1345  145 0.5625 0.5833        6.18      6.1679|
|  9:  2.3660 -  2.2752 0.98   1338  150 0.5446 0.5656      6.1356      6.2205|
| 10:  2.2752 -  2.1969 1.00   1353  151 0.5404 0.5645      6.0725      6.0631|
| 11:  2.1969 -  2.1284 0.98   1327  147 0.5298 0.5497      6.0233       6.046|
| 12:  2.1284 -  2.0677 0.98   1350  145 0.5542 0.5637      5.9351      5.9396|
| 13:  2.0677 -  2.0134 0.74    993  113 0.5528 0.4992       5.892      5.7817|
| 14:  2.0134 -  1.9644 0.16    222   23 0.5431 0.4328       5.851      5.9249|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6919  1462   164  0.64  39.60   0.75     0.69      93781.01|
|  2:  4.6919 -  3.7420  1411   156  0.62  41.74   0.82     0.70     143440.75|
|  3:  3.7420 -  3.2743  1366   153  0.47  54.49   0.79     0.61     153105.26|
|  4:  3.2743 -  2.9773  1400   150  0.35  63.30   0.72     0.46     135975.40|
|  5:  2.9773 -  2.7652  1347   154  0.27  69.78   0.69     0.35     103995.50|
|  6:  2.7652 -  2.6030  1372   152  0.24  71.75   0.69     0.31      88010.25|
|  7:  2.6030 -  2.4732  1344   156  0.21  74.49   0.70     0.25      77022.22|
|  8:  2.4732 -  2.3660  1345   145  0.15  78.97   0.69     0.18      70846.80|
|  9:  2.3660 -  2.2752  1338   150  0.07  84.43   0.71     0.09      67581.02|
| 10:  2.2752 -  2.1969  1353   151  0.05  86.24   0.72     0.06      61520.26|
| 11:  2.1969 -  2.1284  1327   147  0.09  83.65   0.75     0.11      57658.35|
| 12:  2.1284 -  2.0677  1350   145  0.17  77.56   0.70     0.23      49048.90|
| 13:  2.0677 -  2.0134   993   113  0.25  71.73   0.69     0.32      40163.58|
| 14:  2.0134 -  1.9644   222    23  0.35  63.93   0.75     0.39      29499.83|
|alpha:            min =        0.06 max =            0.70 mean =         0.34|
|beta:             min =    29499.83 max =       153105.26 mean =     88568.87|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           90.00 mean =        68.60|
|phase err.(test): min =        0.00 max =           89.97 mean =        68.62|
|-----------------------------------------------------------------------------|

============================== 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 = 30.637933             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.528   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.634726              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.323   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       33 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      166 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      692 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1504 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2616 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3898 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5015 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6490 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7641 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.139 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  1.196 |       1.974 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    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 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5261   r_free= 0.5211   ksol= 0.00   Bsol= 0.00   scale= 0.724    |
|                                                                             |
| 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:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.319960                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5163   r_free= 0.5090   ksol= 0.32   Bsol= 9.28   scale= 0.924    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.93,6.85,9.67,0.00,0.00,0.00); trace/3= 7.82                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.316841                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 25.308401             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.120   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.206023              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.703   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5163      final r-factor (work) = 0.4627          |
| start r-factor (free) = 0.5090      final r-factor (free) = 0.4880          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 134.0229 = 25.31 * 0.50 * 6.3128 + 1.00 * 54.1392                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 79.5678 = 25.31 * 0.50 * 6.2738 + 1.00 * 0.1775                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4627      final r-factor (work) = 0.4299          |
| start r-factor (free) = 0.4880      final r-factor (free) = 0.4882          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.8547 = 2.21 * 1.00 * 6.2738 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.7794 = 2.21 * 1.00 * 6.2367 + 1.00 * 0.0211                              |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.39   16.02    None  None   None       |
|    all(noH): 2823   0      0.00    85.39   16.02    None  None   None       |
|    Sol.    : 438    0      0.00    64.44   20.12    None  None   None       |
|    Mac.    : 2385   0      0.00    85.39   15.26    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 -   8.539:  730   |   5:    42.696 -  51.235:   38        |
|      1:     8.539 -  17.078:  980   |   6:    51.235 -  59.774:   11        |
|      2:    17.078 -  25.618:  587   |   7:    59.774 -  68.314:    4        |
|      3:    25.618 -  34.157:  338   |   8:    68.314 -  76.853:    0        |
|      4:    34.157 -  42.696:  134   |   9:    76.853 -  85.392:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4299 r_free = 0.4882             target_work(ml) = 6.235         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4293 r_free = 0.4868             target_work(ml) = 6.235         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4293   r_free= 0.4868   ksol= 0.32   Bsol= 9.28   scale= 1.086    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.93,6.85,9.67,0.00,0.00,0.00); trace/3= 7.82                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.234547                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4284   r_free= 0.4845   ksol= 0.36   Bsol= 61.91   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.22,3.71,6.21,0.00,0.00,0.00); trace/3= 4.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.237037                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.764753             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.239  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.028390              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.782  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4284      final r-factor (work) = 0.3736          |
| start r-factor (free) = 0.4845      final r-factor (free) = 0.4453          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 49.3331 = 15.76 * 0.50 * 6.2361 + 1.00 * 0.1775                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 48.9053 = 15.76 * 0.50 * 6.1884 + 1.00 * 0.1260                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3736      final r-factor (work) = 0.3542          |
| start r-factor (free) = 0.4453      final r-factor (free) = 0.4348          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.3848 = 1.03 * 1.00 * 6.1884 + 1.00 * 0.0207                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.3124 = 1.03 * 1.00 * 6.1238 + 1.00 * 0.0148                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.04   16.85    None  None   None       |
|    all(noH): 2823   0      0.00    82.04   16.85    None  None   None       |
|    Sol.    : 438    0      0.00    82.04   27.55    None  None   None       |
|    Mac.    : 2385   0      0.00    66.04   14.88    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 -   8.205:  785   |   5:    41.022 -  49.227:   82        |
|      1:     8.205 -  16.409:  824   |   6:    49.227 -  57.431:   42        |
|      2:    16.409 -  24.613:  600   |   7:    57.431 -  65.636:   11        |
|      3:    24.613 -  32.818:  296   |   8:    65.636 -  73.840:    5        |
|      4:    32.818 -  41.022:  176   |   9:    73.840 -  82.044:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3542 r_free = 0.4348             target_work(ml) = 6.115         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3540 r_free = 0.4348             target_work(ml) = 6.115         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3540   r_free= 0.4348   ksol= 0.36   Bsol= 61.91   scale= 1.063   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.22,3.71,6.21,0.00,0.00,0.00); trace/3= 4.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.114792                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3536   r_free= 0.4332   ksol= 0.34   Bsol= 61.91   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.21,1.66,4.22,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.115366                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.352915             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.109   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.709163              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 126.120  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3536      final r-factor (work) = 0.2859          |
| start r-factor (free) = 0.4332      final r-factor (free) = 0.3575          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.0082 = 13.35 * 0.50 * 6.1233 + 1.00 * 0.1260                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.4888 = 13.35 * 0.50 * 6.0478 + 1.00 * 0.1107                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2859      final r-factor (work) = 0.2609          |
| start r-factor (free) = 0.3575      final r-factor (free) = 0.3436          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3039 = 0.71 * 1.00 * 6.0478 + 1.00 * 0.0150                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2254 = 0.71 * 1.00 * 5.9168 + 1.00 * 0.0294                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 12     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    166.94  16.76    None  None   None       |
|    all(noH): 2823   0      0.00    166.94  16.76    None  None   None       |
|    Sol.    : 438    0      0.00    81.86   32.38    None  None   None       |
|    Mac.    : 2385   0      0.00    166.94  13.89    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 -  16.694: 1706   |   5:    83.471 - 100.165:    0        |
|      1:    16.694 -  33.388:  796   |   6:   100.165 - 116.859:    0        |
|      2:    33.388 -  50.082:  259   |   7:   116.859 - 133.553:    0        |
|      3:    50.082 -  66.777:   55   |   8:   133.553 - 150.247:    0        |
|      4:    66.777 -  83.471:    6   |   9:   150.247 - 166.941:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2609 r_free = 0.3436             target_work(ml) = 5.893         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2607 r_free = 0.3440             target_work(ml) = 5.892         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2607   r_free= 0.3440   ksol= 0.34   Bsol= 61.91   scale= 1.049   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.21,1.66,4.22,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.892395                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2602   r_free= 0.3433   ksol= 0.34   Bsol= 66.53   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.97,0.39,2.46,0.00,0.00,0.00); trace/3= 1.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.892469                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.941664              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.765  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.586642              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.299  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2602      final r-factor (work) = 0.2170          |
| start r-factor (free) = 0.3433      final r-factor (free) = 0.2871          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.6895 = 5.94 * 0.50 * 5.9171 + 1.00 * 0.1107                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.3863 = 5.94 * 0.50 * 5.8265 + 1.00 * 0.0767                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2170      final r-factor (work) = 0.1929          |
| start r-factor (free) = 0.2871      final r-factor (free) = 0.2575          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4592 = 0.59 * 1.00 * 5.8265 + 1.00 * 0.0411                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3496 = 0.59 * 1.00 * 5.6872 + 1.00 * 0.0132                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 24     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.63   16.73    None  None   None       |
|    all(noH): 2823   0      0.00    84.63   16.73    None  None   None       |
|    Sol.    : 438    0      2.43    84.63   41.86    None  None   None       |
|    Mac.    : 2385   0      0.00    77.16   12.11    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.463: 1027   |   5:    42.314 -  50.776:  102        |
|      1:     8.463 -  16.926:  949   |   6:    50.776 -  59.239:   92        |
|      2:    16.926 -  25.388:  313   |   7:    59.239 -  67.702:   50        |
|      3:    25.388 -  33.851:  143   |   8:    67.702 -  76.165:   27        |
|      4:    33.851 -  42.314:  113   |   9:    76.165 -  84.627:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1929 r_free = 0.2575             target_work(ml) = 5.632         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1927 r_free = 0.2569             target_work(ml) = 5.631         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1927   r_free= 0.2569   ksol= 0.34   Bsol= 66.53   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.97,0.39,2.46,0.00,0.00,0.00); trace/3= 1.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.630878                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1927   r_free= 0.2564   ksol= 0.33   Bsol= 66.53   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.18,-0.52,1.86,-0.00,0.00,0.00); trace/3= 0.51                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.627505                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.530644              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.746  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.333109              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.219  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1927      final r-factor (work) = 0.1554          |
| start r-factor (free) = 0.2564      final r-factor (free) = 0.2116          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.8054 = 5.53 * 0.50 * 5.6878 + 1.00 * 0.0769                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.4233 = 5.53 * 0.50 * 5.5462 + 1.00 * 0.0863                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1554      final r-factor (work) = 0.1461          |
| start r-factor (free) = 0.2116      final r-factor (free) = 0.2001          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8606 = 0.33 * 1.00 * 5.5462 + 1.00 * 0.0131                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8146 = 0.33 * 1.00 * 5.4146 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.66   16.24    None  None   None       |
|    all(noH): 2823   0      0.00    87.66   16.24    None  None   None       |
|    Sol.    : 438    0      4.49    87.66   42.38    None  None   None       |
|    Mac.    : 2385   0      0.00    82.76   11.44    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 -   8.766: 1128   |   5:    43.828 -  52.594:  105        |
|      1:     8.766 -  17.531:  977   |   6:    52.594 -  61.359:   76        |
|      2:    17.531 -  26.297:  244   |   7:    61.359 -  70.125:   47        |
|      3:    26.297 -  35.063:  114   |   8:    70.125 -  78.891:   22        |
|      4:    35.063 -  43.828:  104   |   9:    78.891 -  87.656:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1461 r_free = 0.2001             target_work(ml) = 5.382         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1459 r_free = 0.2001             target_work(ml) = 5.381         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1459   r_free= 0.2001   ksol= 0.33   Bsol= 66.53   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.18,-0.52,1.86,-0.00,0.00,0.00); trace/3= 0.51                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.381120                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6919 0.99   1462  164 0.1008 0.1500      5.4459      5.7034|
|  2:  4.6919 -  3.7420 0.99   1411  156 0.0987 0.1366      5.5745      5.8286|
|  3:  3.7420 -  3.2743 0.99   1366  153 0.1369 0.1889      5.6791      5.9869|
|  4:  3.2743 -  2.9773 0.99   1400  150 0.1689 0.2172      5.6985      5.8535|
|  5:  2.9773 -  2.7652 0.99   1347  154 0.1767 0.2316      5.5645      5.8223|
|  6:  2.7652 -  2.6030 0.99   1372  152 0.1729 0.2425       5.465      5.6725|
|  7:  2.6030 -  2.4732 0.99   1344  156 0.1692 0.2006      5.3798      5.5163|
|  8:  2.4732 -  2.3660 0.98   1345  145 0.1640 0.2279      5.3337      5.5725|
|  9:  2.3660 -  2.2752 0.98   1338  150 0.1601 0.2250      5.2704      5.5428|
| 10:  2.2752 -  2.1969 1.00   1353  151 0.1545 0.2151      5.2067       5.394|
| 11:  2.1969 -  2.1284 0.98   1327  147 0.1514 0.2306      5.1635      5.5259|
| 12:  2.1284 -  2.0677 0.98   1350  145 0.1589 0.2397      5.1147      5.3247|
| 13:  2.0677 -  2.0134 0.74    993  113 0.1512 0.1956      5.0121      5.1393|
| 14:  2.0134 -  1.9644 0.16    222   23 0.1328 0.2129       4.856      5.2819|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6919  1462   164  0.93  10.56   0.96     0.94       9091.26|
|  2:  4.6919 -  3.7420  1411   156  0.94  10.43   1.02     1.01      12669.24|
|  3:  3.7420 -  3.2743  1366   153  0.90  15.53   1.04     1.04      15897.75|
|  4:  3.2743 -  2.9773  1400   150  0.86  20.34   1.02     0.99      17854.51|
|  5:  2.9773 -  2.7652  1347   154  0.85  21.24   1.01     0.98      13777.09|
|  6:  2.7652 -  2.6030  1372   152  0.84  22.45   0.98     0.94      11765.49|
|  7:  2.6030 -  2.4732  1344   156  0.86  20.47   1.00     0.96       9550.84|
|  8:  2.4732 -  2.3660  1345   145  0.85  21.65   1.01     0.95       9139.17|
|  9:  2.3660 -  2.2752  1338   150  0.84  22.30   1.01     0.95       8488.51|
| 10:  2.2752 -  2.1969  1353   151  0.85  21.87   1.02     0.98       7672.86|
| 11:  2.1969 -  2.1284  1327   147  0.84  22.37   1.02     0.96       7339.27|
| 12:  2.1284 -  2.0677  1350   145  0.84  22.34   1.01     0.99       6542.92|
| 13:  2.0677 -  2.0134   993   113  0.85  22.19   1.01     0.99       5416.01|
| 14:  2.0134 -  1.9644   222    23  0.90  16.99   0.99     0.97       3710.96|
|alpha:            min =        0.94 max =            1.04 mean =         0.98|
|beta:             min =     3710.96 max =        17854.51 mean =     10449.34|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.80 mean =        19.34|
|phase err.(test): min =        0.00 max =           88.85 mean =        18.31|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1462   r_free= 0.1995   ksol= 0.32   Bsol= 60.05   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.33,-0.99,1.32,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.379677                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1462   r_free= 0.1995   ksol= 0.32   Bsol= 60.05   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.33,-0.99,1.32,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.379677                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6919 0.99   1462  164 0.1027 0.1451      5.4325      5.6748|
|  2:  4.6919 -  3.7420 0.99   1411  156 0.0989 0.1360      5.5661      5.8221|
|  3:  3.7420 -  3.2743 0.99   1366  153 0.1371 0.1892      5.6781      5.9857|
|  4:  3.2743 -  2.9773 0.99   1400  150 0.1692 0.2173      5.6995      5.8524|
|  5:  2.9773 -  2.7652 0.99   1347  154 0.1771 0.2318      5.5662      5.8246|
|  6:  2.7652 -  2.6030 0.99   1372  152 0.1730 0.2435       5.466       5.674|
|  7:  2.6030 -  2.4732 0.99   1344  156 0.1693 0.2003      5.3808      5.5157|
|  8:  2.4732 -  2.3660 0.98   1345  145 0.1639 0.2280      5.3336      5.5732|
|  9:  2.3660 -  2.2752 0.98   1338  150 0.1602 0.2252      5.2702      5.5434|
| 10:  2.2752 -  2.1969 1.00   1353  151 0.1546 0.2151      5.2072      5.3946|
| 11:  2.1969 -  2.1284 0.98   1327  147 0.1514 0.2305      5.1632       5.525|
| 12:  2.1284 -  2.0677 0.98   1350  145 0.1589 0.2398      5.1151      5.3252|
| 13:  2.0677 -  2.0134 0.74    993  113 0.1513 0.1957      5.0127      5.1404|
| 14:  2.0134 -  1.9644 0.16    222   23 0.1327 0.2130      4.8563      5.2826|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6919  1462   164  0.93  10.24   0.96     0.94       8493.26|
|  2:  4.6919 -  3.7420  1411   156  0.94  10.20   1.02     1.00      12176.38|
|  3:  3.7420 -  3.2743  1366   153  0.90  15.42   1.03     1.03      15711.16|
|  4:  3.2743 -  2.9773  1400   150  0.86  20.30   1.01     0.98      17831.70|
|  5:  2.9773 -  2.7652  1347   154  0.85  21.26   0.99     0.97      13812.94|
|  6:  2.7652 -  2.6030  1372   152  0.84  22.46   0.97     0.92      11792.89|
|  7:  2.6030 -  2.4732  1344   156  0.86  20.47   0.99     0.95       9572.18|
|  8:  2.4732 -  2.3660  1345   145  0.85  21.64   0.99     0.93       9147.68|
|  9:  2.3660 -  2.2752  1338   150  0.84  22.29   0.99     0.93       8493.89|
| 10:  2.2752 -  2.1969  1353   151  0.85  21.87   1.00     0.96       7682.57|
| 11:  2.1969 -  2.1284  1327   147  0.84  22.35   1.00     0.94       7339.96|
| 12:  2.1284 -  2.0677  1350   145  0.84  22.32   0.98     0.96       6543.85|
| 13:  2.0677 -  2.0134   993   113  0.85  22.19   0.98     0.97       5422.56|
| 14:  2.0134 -  1.9644   222    23  0.90  17.01   0.96     0.95       3718.73|
|alpha:            min =        0.92 max =            1.03 mean =         0.96|
|beta:             min =     3718.73 max =        17831.70 mean =     10352.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.90 mean =        19.28|
|phase err.(test): min =        0.00 max =           88.96 mean =        18.25|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.085)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.03    87.69   16.28    None  None   None       |
|    all(noH): 2823   0      0.03    87.69   16.28    None  None   None       |
|    Sol.    : 438    0      4.53    87.69   42.41    None  None   None       |
|    Mac.    : 2385   0      0.03    82.79   11.48    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:     0.033 -   8.798: 1128   |   5:    43.861 -  52.626:  105        |
|      1:     8.798 -  17.564:  977   |   6:    52.626 -  61.392:   76        |
|      2:    17.564 -  26.329:  244   |   7:    61.392 -  70.158:   47        |
|      3:    26.329 -  35.095:  114   |   8:    70.158 -  78.923:   22        |
|      4:    35.095 -  43.861:  104   |   9:    78.923 -  87.689:    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)= 366         
Filter by distance & map next to the model:
   mapped sites are within: 0.535 - 5.394
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 360 from: 366
   mapped sites are within: 0.722 - 5.394

peak=    8.051 closest distance to " CB  VAL A 230 " =    1.456
peak=    7.775 closest distance to " O   HOH Z 103 " =    1.288
peak=    7.026 closest distance to " O   HOH Z 130 " =    1.619
peak=    6.489 closest distance to " CG2 VAL A 296 " =    1.482
peak=    6.448 closest distance to " O   HOH Z 110 " =    1.058
peak=    6.442 closest distance to " CG  ARG A 138 " =    1.279
peak=    6.192 closest distance to " CD2 LEU A   5 " =    1.465
peak=    6.135 closest distance to " O   HOH Z  70 " =    1.320
peak=    5.920 closest distance to " O   HOH Z 182 " =    1.349
peak=    5.662 closest distance to " O   HOH Z 117 " =    1.509
peak=    5.427 closest distance to " O   HOH Z 268 " =    1.155
peak=    5.206 closest distance to " O   HOH Z  46 " =    1.414
peak=    5.098 closest distance to " O   HOH Z  63 " =    1.584
peak=    5.047 closest distance to " O   HOH Z 255 " =    1.248
peak=    4.999 closest distance to " O   HOH Z  65 " =    1.924
peak=    4.941 closest distance to " O   HOH Z 417 " =    1.674
peak=    4.929 closest distance to " O   HOH Z  41 " =    1.039
peak=    4.926 closest distance to " O   HOH Z 246 " =    1.815
peak=    4.889 closest distance to " CD1AILE A 234 " =    1.121
peak=    4.825 closest distance to " O   HOH Z  61 " =    1.497
peak=    4.816 closest distance to " CA  VAL A 230 " =    1.175
peak=    4.812 closest distance to " NE2 GLN A  11 " =    1.166
peak=    4.795 closest distance to " CD  ARG A 138 " =    1.045
peak=    4.764 closest distance to " O   HOH Z 258 " =    1.338
peak=    4.763 closest distance to " CB  SER A  63 " =    1.433
peak=    4.763 closest distance to " O   HOH Z 360 " =    1.361
peak=    4.676 closest distance to " O   HOH Z 139 " =    1.417
peak=    4.656 closest distance to " CG2 THR A 221 " =    1.248
peak=    4.644 closest distance to " O   HOH Z  24 " =    2.178
peak=    4.640 closest distance to " O   PRO A 198 " =    1.466
peak=    4.607 closest distance to " O   HOH Z 222 " =    1.860
peak=    4.604 closest distance to " O   HOH Z  52 " =    1.496
peak=    4.592 closest distance to " CB  GLN A 223 " =    1.610
peak=    4.584 closest distance to " O   HOH Z 232 " =    2.234
peak=    4.556 closest distance to " O   HOH Z 350 " =    1.673
peak=    4.521 closest distance to " O   HOH Z 424 " =    2.122
peak=    4.516 closest distance to " O   HOH Z 245 " =    1.218
peak=    4.510 closest distance to " CD2 LEU A 228 " =    1.357
peak=    4.475 closest distance to " O   HOH Z 374 " =    1.254
peak=    4.474 closest distance to " CB  PRO A  54 " =    1.217
peak=    4.462 closest distance to " O   HOH Z 427 " =    1.338
peak=    4.454 closest distance to " O   HOH Z 385 " =    1.039
peak=    4.439 closest distance to " O   HOH Z 154 " =    2.183
peak=    4.436 closest distance to " O   HOH Z  69 " =    1.747
peak=    4.420 closest distance to " CG  PRO A  54 " =    1.531
peak=    4.412 closest distance to " NH1 ARG A 138 " =    1.168
peak=    4.392 closest distance to " O   HOH Z 427 " =    2.536
peak=    4.390 closest distance to " CE3 TRP A 274 " =    1.384
peak=    4.389 closest distance to " O   HOH Z 403 " =    1.543
peak=    4.275 closest distance to " CZ  PHE A 218 " =    1.214
peak=    4.274 closest distance to " OE1 GLN A  73 " =    2.106
peak=    4.252 closest distance to " O   HOH Z 239 " =    1.834
peak=    4.250 closest distance to " O   HOH Z 295 " =    1.444
peak=    4.250 closest distance to " O   HOH Z 186 " =    1.673
peak=    4.245 closest distance to " CB  MET A  40 " =    0.955
peak=    4.177 closest distance to " CB  SER A 216 " =    1.161
peak=    4.126 closest distance to " O   HOH Z 207 " =    1.417
peak=    4.123 closest distance to " O   HOH Z 238 " =    1.502
peak=    4.115 closest distance to " CB  VAL A 265 " =    1.392
peak=    4.108 closest distance to " O   HOH Z  39 " =    1.532
peak=    4.086 closest distance to " O   HOH Z 401 " =    1.139
peak=    4.073 closest distance to " OE1 GLN A 240 " =    1.616
peak=    4.066 closest distance to " O   HOH Z  56 " =    2.227
peak=    4.062 closest distance to " O   HOH Z 414 " =    1.890
peak=    4.038 closest distance to " O   HOH Z  49 " =    1.362
peak=    4.025 closest distance to " O   HOH Z 102 " =    1.160
peak=    4.025 closest distance to " CB  ARG A 138 " =    1.078
peak=    4.020 closest distance to " OG  SER A 276 " =    0.982
peak=    4.020 closest distance to " CG  LEU A   5 " =    1.220
peak=    4.010 closest distance to " O   HOH Z 287 " =    1.881
peak=    4.009 closest distance to " O   HOH Z 183 " =    1.658
peak=    4.002 closest distance to " OG BSER A  12 " =    0.855
peak=    3.999 closest distance to " CA  ALA A  51 " =    1.070
peak=    3.997 closest distance to " CG  LEU A 167 " =    1.306
peak=    3.990 closest distance to " O   HOH Z  19 " =    2.574
peak=    3.984 closest distance to " O   HOH Z 359 " =    1.628
peak=    3.980 closest distance to " O   HOH Z  92 " =    1.383
peak=    3.974 closest distance to " OE1 GLN A 278 " =    1.599
peak=    3.961 closest distance to " O   HOH Z 332 " =    1.707
peak=    3.956 closest distance to " CG  PRO A 280 " =    1.017
peak=    3.952 closest distance to " O   HOH Z 298 " =    2.153
peak=    3.951 closest distance to " O   HOH Z 411 " =    3.125
peak=    3.917 closest distance to " O   HOH Z  27 " =    1.213
peak=    3.915 closest distance to " O   HOH Z 410 " =    1.766
peak=    3.887 closest distance to " NH1 ARG A  56 " =    1.172
peak=    3.881 closest distance to " CZ3 TRP A 266 " =    1.174
peak=    3.881 closest distance to " NE2 HIS A 207 " =    0.930
peak=    3.874 closest distance to " O   HOH Z 368 " =    1.259
peak=    3.855 closest distance to " CB  VAL A 202 " =    1.629
peak=    3.838 closest distance to " O   HOH Z 360 " =    1.926
peak=    3.824 closest distance to " NH2AARG A 145 " =    1.060
peak=    3.822 closest distance to " OE2 GLU A   2 " =    2.118
peak=    3.817 closest distance to " CG  PRO A 243 " =    1.068
peak=    3.814 closest distance to " O   HOH Z   6 " =    1.867
peak=    3.812 closest distance to " O   HOH Z  97 " =    1.625
peak=    3.812 closest distance to " CB  ALA A  43 " =    0.985
peak=    3.803 closest distance to " CG  LEU A 228 " =    1.123
peak=    3.801 closest distance to " O   HOH Z 201 " =    1.723
peak=    3.799 closest distance to " NH1AARG A 145 " =    1.248
peak=    3.797 closest distance to " O   HOH Z 148 " =    1.637
peak=    3.794 closest distance to " O   HOH Z 111 " =    1.596
peak=    3.793 closest distance to " O   HOH Z 126 " =    2.159
peak=    3.787 closest distance to " CB  ASN A  60 " =    0.876
peak=    3.780 closest distance to " CB  ASN A  39 " =    0.953
peak=    3.753 closest distance to " O   HOH Z 353 " =    1.983
peak=    3.753 closest distance to " N   CYS A 260 " =    1.075
peak=    3.748 closest distance to " OD2 ASP A  27 " =    0.857
peak=    3.736 closest distance to " O   HOH Z 421 " =    2.090
peak=    3.731 closest distance to " O   HOH Z 147 " =    1.674
peak=    3.730 closest distance to " O   HOH Z 369 " =    1.843
peak=    3.724 closest distance to " O   HOH Z 422 " =    1.383
peak=    3.722 closest distance to " O   HOH Z 258 " =    2.221
peak=    3.716 closest distance to " O   HOH Z 437 " =    2.173
peak=    3.715 closest distance to " O   HOH Z   9 " =    2.413
peak=    3.710 closest distance to " O   HOH Z 132 " =    1.310
peak=    3.697 closest distance to " O   HOH Z  26 " =    1.521
peak=    3.696 closest distance to " O   HOH Z 424 " =    1.353
peak=    3.695 closest distance to " O   HOH Z 257 " =    1.518
peak=    3.695 closest distance to " O   HOH Z 330 " =    1.111
peak=    3.692 closest distance to " NH2 ARG A 159 " =    1.310
peak=    3.679 closest distance to " O   HOH Z  15 " =    0.944
peak=    3.676 closest distance to " O   HOH Z 105 " =    1.206
peak=    3.673 closest distance to " CD  ARG A 159 " =    0.805
peak=    3.671 closest distance to " CB  MET A  47 " =    1.134
peak=    3.668 closest distance to " OD1 ASN A  69 " =    1.060
peak=    3.665 closest distance to " ND2BASN A 224 " =    0.955
peak=    3.662 closest distance to " OG BSER A 212 " =    2.341
peak=    3.660 closest distance to " O   HOH Z  68 " =    2.103
peak=    3.658 closest distance to " NZ  LYS A 117 " =    1.446
peak=    3.654 closest distance to " O   GLN A  55 " =    1.479
peak=    3.653 closest distance to " O   HOH Z  80 " =    1.877
peak=    3.649 closest distance to " OD1 ASP A  65 " =    1.812
peak=    3.645 closest distance to " CE  MET A  93 " =    1.653
peak=    3.642 closest distance to " O   HOH Z 152 " =    1.902
peak=    3.636 closest distance to " CA  ASN A 284 " =    0.962
peak=    3.631 closest distance to " O   HOH Z 193 " =    1.567
peak=    3.627 closest distance to " NH2BARG A 190 " =    1.306
peak=    3.625 closest distance to " CA  PRO A  54 " =    1.115
peak=    3.625 closest distance to " O   HOH Z 325 " =    1.932
peak=    3.616 closest distance to " O   HOH Z 174 " =    1.503
peak=    3.612 closest distance to " CB  ASN A 148 " =    1.453
peak=    3.609 closest distance to " CE  LYS A  76 " =    0.968
peak=    3.608 closest distance to " O   HOH Z 233 " =    1.261
peak=    3.606 closest distance to " O   HOH Z 235 " =    1.753
peak=    3.606 closest distance to " OE1 GLN A  55 " =    1.151
peak=    3.605 closest distance to " CB  TRP A 179 " =    1.389
peak=    3.601 closest distance to " O   HOH Z 133 " =    1.462
peak=    3.597 closest distance to " CA  PHE A  61 " =    1.690
peak=    3.591 closest distance to " O   HOH Z 265 " =    1.883
peak=    3.588 closest distance to " N   ALA A   1 " =    1.545
peak=    3.587 closest distance to " O   HOH Z 358 " =    1.339
peak=    3.586 closest distance to " CA  ILE A 234 " =    1.093
peak=    3.579 closest distance to " CB  TRP A 266 " =    0.939
peak=    3.576 closest distance to " O   HOH Z  78 " =    1.800
peak=    3.570 closest distance to " NZ BLYS A 290 " =    1.076
peak=    3.566 closest distance to " OG  SER A 135 " =    1.214
peak=    3.564 closest distance to " N   TYR A  15 " =    1.139
peak=    3.562 closest distance to " CB  ARG A 275 " =    1.072
peak=    3.558 closest distance to " CD1 ILE A  33 " =    1.973
peak=    3.553 closest distance to " O   HOH Z 119 " =    1.702
peak=    3.548 closest distance to " O   HOH Z 328 " =    1.788
peak=    3.542 closest distance to " O   HOH Z  28 " =    1.529
peak=    3.541 closest distance to " N   ARG A 156 " =    1.389
peak=    3.537 closest distance to " C   ASN A 209 " =    1.602
peak=    3.525 closest distance to " CB  ALA A  10 " =    1.104
peak=    3.523 closest distance to " CD  GLN A  55 " =    1.218
peak=    3.522 closest distance to " O   HOH Z 362 " =    1.903
peak=    3.521 closest distance to " OG ASER A 258 " =    3.123
peak=    3.520 closest distance to " CD  ARG A 195 " =    3.605
peak=    3.517 closest distance to " O   HOH Z 375 " =    1.132
peak=    3.515 closest distance to " O   HOH Z  59 " =    2.080
peak=    3.512 closest distance to " N   GLY A 136 " =    1.147
peak=    3.507 closest distance to " O   HOH Z  85 " =    1.925
peak=    3.506 closest distance to " CB  LYS A 290 " =    0.979
peak=    3.506 closest distance to " CG1 VAL A 296 " =    1.201
peak=    3.502 closest distance to " O   HOH Z  10 " =    1.641
peak=    3.499 closest distance to " O   HOH Z  88 " =    3.615
peak=    3.491 closest distance to " OG ASER A 212 " =    1.904
peak=    3.491 closest distance to " NH2AARG A 190 " =    1.804
peak=    3.488 closest distance to " CB  TYR A  30 " =    1.273
peak=    3.486 closest distance to " O   HOH Z 273 " =    1.453
peak=    3.485 closest distance to " O   HOH Z  30 " =    1.489
peak=    3.482 closest distance to " CD1 LEU A   5 " =    1.464
peak=    3.481 closest distance to " O   HOH Z 361 " =    1.500
peak=    3.481 closest distance to " O   ASP A 200 " =    1.639
peak=    3.480 closest distance to " O   HOH Z 143 " =    1.858
peak=    3.478 closest distance to " O   GLY A 133 " =    1.989
peak=    3.474 closest distance to " O   HOH Z 352 " =    1.904
peak=    3.474 closest distance to " O   HOH Z 225 " =    1.895
peak=    3.472 closest distance to " O   HOH Z 260 " =    2.427
peak=    3.472 closest distance to " O   HOH Z 357 " =    2.114
peak=    3.470 closest distance to " CG  PRO A 213 " =    1.379
peak=    3.469 closest distance to " O   HOH Z 390 " =    1.249
peak=    3.461 closest distance to " CB  GLU A 277 " =    3.678
peak=    3.458 closest distance to " O   HOH Z 197 " =    1.958
peak=    3.445 closest distance to " O   HOH Z  20 " =    1.788
peak=    3.438 closest distance to " O   HOH Z 380 " =    1.738
peak=    3.426 closest distance to " N   TYR A 186 " =    1.713
peak=    3.423 closest distance to " CA  VAL A 112 " =    1.299
peak=    3.421 closest distance to " CB  ARG A 259 " =    1.826
peak=    3.415 closest distance to " CD  ARG A 269 " =    0.873
peak=    3.414 closest distance to " O   TYR A 116 " =    1.160
peak=    3.413 closest distance to " O   HOH Z 409 " =    4.911
peak=    3.413 closest distance to " C   PRO A  54 " =    0.962
peak=    3.412 closest distance to " O   HOH Z 438 " =    2.673
peak=    3.407 closest distance to " O   HOH Z 412 " =    5.394
peak=    3.407 closest distance to " O   HOH Z 215 " =    2.779
peak=    3.404 closest distance to " CZ3 TRP A 123 " =    1.505
peak=    3.400 closest distance to " O   HOH Z  53 " =    2.283
peak=    3.396 closest distance to " CD2 LEU A 167 " =    1.256
peak=    3.396 closest distance to " NZ  LYS A 119 " =    3.059
peak=    3.391 closest distance to " O   HOH Z  91 " =    1.152
peak=    3.391 closest distance to " N   PHE A  59 " =    0.734
peak=    3.390 closest distance to " CG2 ILE A 234 " =    1.331
peak=    3.389 closest distance to " CB  ALA A 233 " =    1.096
peak=    3.383 closest distance to " O   HOH Z 424 " =    3.050
peak=    3.383 closest distance to " N   GLN A 122 " =    0.770
peak=    3.379 closest distance to " CD1 LEU A 167 " =    1.185
peak=    3.379 closest distance to " O   HOH Z 423 " =    1.750
peak=    3.377 closest distance to " CG2 VAL A 257 " =    0.960
peak=    3.377 closest distance to " CB  SER A   3 " =    1.739
peak=    3.376 closest distance to " O   HOH Z 217 " =    3.000
peak=    3.376 closest distance to " O   HOH Z 342 " =    0.984
peak=    3.376 closest distance to " O   HOH Z 419 " =    1.801
peak=    3.372 closest distance to " O   HOH Z 186 " =    2.701
peak=    3.371 closest distance to " O   HOH Z 389 " =    2.154
peak=    3.370 closest distance to " O   HOH Z 403 " =    1.384
peak=    3.369 closest distance to " O   HOH Z 356 " =    1.471
peak=    3.368 closest distance to " O   HOH Z 236 " =    1.802
peak=    3.368 closest distance to " O   HOH Z 410 " =    4.136
peak=    3.366 closest distance to " C   VAL A 265 " =    1.150
peak=    3.364 closest distance to " CG1 ILE A 151 " =    1.381
peak=    3.363 closest distance to " CB  GLU A 152 " =    1.013
peak=    3.361 closest distance to " CD1 LEU A 300 " =    1.282
peak=    3.361 closest distance to " CB  LEU A  83 " =    0.722
peak=    3.355 closest distance to " O   HOH Z 379 " =    1.622
peak=    3.351 closest distance to " CA  VAL A 153 " =    1.089
peak=    3.349 closest distance to " CD  GLU A  53 " =    1.103
peak=    3.348 closest distance to " O   HOH Z 343 " =    2.714
peak=    3.348 closest distance to " NH2AARG A 190 " =    2.018
peak=    3.344 closest distance to " O   HOH Z 145 " =    1.690
peak=    3.342 closest distance to " O   HOH Z 228 " =    1.041
peak=    3.338 closest distance to " O   HOH Z  76 " =    1.607
peak=    3.334 closest distance to " CA  ALA A 160 " =    1.618
peak=    3.333 closest distance to " O   HOH Z 184 " =    1.688
peak=    3.332 closest distance to " CD ALYS A 290 " =    1.053
peak=    3.329 closest distance to " CB  PHE A 225 " =    1.625
peak=    3.329 closest distance to " ND2 ASN A 209 " =    1.377
peak=    3.326 closest distance to " O   HOH Z 180 " =    2.191
peak=    3.323 closest distance to " O   HOH Z 104 " =    2.011
peak=    3.323 closest distance to " O   HOH Z 353 " =    2.038
peak=    3.323 closest distance to " O   HOH Z  22 " =    2.245
peak=    3.322 closest distance to " CA  VAL A 125 " =    1.155
peak=    3.319 closest distance to " CD  LYS A 166 " =    1.432
peak=    3.318 closest distance to " CA  ARG A  36 " =    1.146
peak=    3.316 closest distance to " O   HOH Z 167 " =    1.751
peak=    3.315 closest distance to " NE1 TRP A 274 " =    1.041
peak=    3.311 closest distance to " CE2 TRP A  85 " =    1.437
peak=    3.306 closest distance to " CG  GLN A  58 " =    1.325
peak=    3.302 closest distance to " O   HOH Z 417 " =    2.184
peak=    3.301 closest distance to " O   HOH Z 274 " =    2.297
peak=    3.301 closest distance to " O   HOH Z 298 " =    4.050
peak=    3.299 closest distance to " CG  PRO A 198 " =    1.312
peak=    3.299 closest distance to " NH1BARG A 190 " =    1.760
peak=    3.298 closest distance to " CD1 ILE A 199 " =    1.268
peak=    3.298 closest distance to " O   HOH Z 128 " =    1.618
peak=    3.296 closest distance to " O   HOH Z 147 " =    1.450
peak=    3.295 closest distance to " CA  ALA A 104 " =    1.044
peak=    3.290 closest distance to " CA  ASP A 162 " =    0.807
peak=    3.287 closest distance to " CA  LEU A 222 " =    1.217
peak=    3.286 closest distance to " O   HOH Z   4 " =    2.239
peak=    3.277 closest distance to " CB  THR A  52 " =    1.256
peak=    3.274 closest distance to " N   LEU A 300 " =    1.675
peak=    3.273 closest distance to " CD2 TRP A 179 " =    2.202
peak=    3.271 closest distance to " O   HOH Z 199 " =    1.344
peak=    3.271 closest distance to " CG2 THR A 264 " =    1.353
peak=    3.270 closest distance to " CZ  PHE A  38 " =    1.377
peak=    3.265 closest distance to " CB  ARG A 156 " =    1.280
peak=    3.257 closest distance to " CG2 VAL A 268 " =    1.118
peak=    3.256 closest distance to " CE2 TYR A 169 " =    1.116
peak=    3.255 closest distance to " CG  GLN A  89 " =    1.597
peak=    3.254 closest distance to " CB  VAL A 250 " =    1.175
peak=    3.252 closest distance to " CB  ASP A 124 " =    0.787
peak=    3.250 closest distance to " O   HOH Z  85 " =    2.421
peak=    3.249 closest distance to " O   HOH Z 112 " =    0.949
peak=    3.248 closest distance to " CB  ARG A 195 " =    0.942
peak=    3.247 closest distance to " O   HOH Z 248 " =    2.265
peak=    3.246 closest distance to " CB  GLN A  88 " =    1.448
peak=    3.246 closest distance to " O   GLY A 211 " =    1.139
peak=    3.242 closest distance to " NH2BARG A 145 " =    1.801
peak=    3.239 closest distance to " OD1 ASN A 301 " =    1.465
peak=    3.239 closest distance to " O   HOH Z 327 " =    1.428
peak=    3.238 closest distance to " O   HOH Z  43 " =    1.141
peak=    3.237 closest distance to " CZ3 TRP A 274 " =    3.619
peak=    3.233 closest distance to " CE3 TRP A 150 " =    1.083
peak=    3.231 closest distance to " CA  SER A  12 " =    1.644
peak=    3.229 closest distance to " NH1 ARG A  14 " =    0.892
peak=    3.228 closest distance to " CA  ALA A 184 " =    1.162
peak=    3.226 closest distance to " O   THR A 251 " =    1.189
peak=    3.226 closest distance to " CG  GLU A  37 " =    1.060
peak=    3.223 closest distance to " O   HOH Z  91 " =    2.497
peak=    3.222 closest distance to " O   THR A 220 " =    1.569
peak=    3.220 closest distance to " O   HOH Z 145 " =    3.012
peak=    3.220 closest distance to " CD  ARG A  56 " =    0.922
peak=    3.218 closest distance to " N   TRP A 177 " =    1.732
peak=    3.215 closest distance to " O   HOH Z 216 " =    3.921
peak=    3.210 closest distance to " O   HOH Z 171 " =    1.830
peak=    3.208 closest distance to " CB  LYS A 181 " =    1.586
peak=    3.208 closest distance to " O   HOH Z 279 " =    2.483
peak=    3.207 closest distance to " O   HOH Z 124 " =    1.872
peak=    3.205 closest distance to " O   GLN A  55 " =    1.033
peak=    3.203 closest distance to " O   HOH Z 219 " =    3.854
peak=    3.201 closest distance to " O   HOH Z 271 " =    1.941
peak=    3.201 closest distance to " O   HOH Z 123 " =    1.132
peak=    3.201 closest distance to " CA  GLY A 196 " =    0.942
peak=    3.199 closest distance to " O   HOH Z 357 " =    2.341
peak=    3.194 closest distance to " CB  ALA A 184 " =    1.139
peak=    3.194 closest distance to " O   HOH Z 172 " =    5.186
peak=    3.192 closest distance to " CB  ALA A  21 " =    1.166
peak=    3.183 closest distance to " O   HOH Z 221 " =    1.627
peak=    3.181 closest distance to " O   HOH Z  88 " =    2.713
peak=    3.180 closest distance to " CG ALYS A 290 " =    1.120
peak=    3.178 closest distance to " OG  SER A  62 " =    2.689
peak=    3.177 closest distance to " N   VAL A 296 " =    1.726
peak=    3.176 closest distance to " O   HOH Z   2 " =    1.783
peak=    3.172 closest distance to " O   GLY A 302 " =    1.789
peak=    3.165 closest distance to " O   HOH Z 109 " =    2.894
peak=    3.164 closest distance to " CB  ALA A 242 " =    1.163
peak=    3.158 closest distance to " O   HOH Z 218 " =    1.671
peak=    3.157 closest distance to " CA  VAL A 121 " =    1.015
peak=    3.156 closest distance to " O   HOH Z   1 " =    1.898
peak=    3.154 closest distance to " O   HOH Z 153 " =    4.192
peak=    3.147 closest distance to " O   HOH Z 322 " =    2.381
peak=    3.142 closest distance to " CD  ARG A  66 " =    1.972
peak=    3.136 closest distance to " O   HOH Z 153 " =    3.670
peak=    3.134 closest distance to " CB  ASP A  50 " =    1.210
peak=    3.132 closest distance to " O   HOH Z  44 " =    2.789
peak=    3.129 closest distance to " O   HOH Z 217 " =    1.467
peak=    3.129 closest distance to " O   HOH Z 434 " =    4.878
peak=    3.119 closest distance to " O   HOH Z 343 " =    1.465
peak=    3.119 closest distance to " CB  ASN A 142 " =    0.840
peak=    3.119 closest distance to " CB  SER A 276 " =    1.213
peak=    3.114 closest distance to " CB  ASN A 110 " =    1.061
peak=    3.112 closest distance to " O   HOH Z 313 " =    1.719
peak=    3.106 closest distance to " CB  TRP A 150 " =    1.274
peak=    3.104 closest distance to " O   HOH Z 411 " =    1.483
peak=    3.102 closest distance to " O   HOH Z 434 " =    1.833
peak=    3.099 closest distance to " CG2 ILE A 109 " =    1.019
peak=    3.095 closest distance to " NE2 GLN A  89 " =    1.700
peak=    3.086 closest distance to " O   HOH Z 407 " =    1.931
peak=    3.083 closest distance to " NE2 GLN A 103 " =    1.093
peak=    3.080 closest distance to " O   HOH Z 132 " =    2.850
peak=    3.078 closest distance to " CB  ASP A 191 " =    1.288
peak=    3.059 closest distance to " O   HOH Z 191 " =    1.493
peak=    3.054 closest distance to " O   HOH Z 162 " =    1.287
peak=    3.039 closest distance to " CB  ASN A 173 " =    0.905
peak=    3.037 closest distance to " CB  SER A  62 " =    1.244
peak=    3.035 closest distance to " N   ARG A 139 " =    1.258
peak=    3.035 closest distance to " CB  GLU A 175 " =    0.915
peak=    3.029 closest distance to " CG BARG A 275 " =    1.355

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 222         
Filter by distance & map next to the model:
   mapped sites are within: 0.200 - 5.645
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 209 from: 222
   mapped sites are within: 0.742 - 5.645

peak=   -5.197 closest distance to " O   PRO A 198 " =    1.266
peak=   -4.985 closest distance to " CG2 VAL A 230 " =    0.909
peak=   -4.867 closest distance to " CD  ARG A 138 " =    1.089
peak=   -4.604 closest distance to " O   HOH Z 268 " =    0.742
peak=   -4.589 closest distance to " O   HOH Z 110 " =    0.939
peak=   -4.533 closest distance to " O   HOH Z 255 " =    0.959
peak=   -4.513 closest distance to " OE1 GLN A  88 " =    0.897
peak=   -4.335 closest distance to " O   HOH Z 257 " =    1.020
peak=   -4.276 closest distance to " CG  MET A 105 " =    0.996
peak=   -4.237 closest distance to " O   HOH Z  69 " =    1.887
peak=   -4.180 closest distance to " O   HOH Z  32 " =    1.164
peak=   -4.123 closest distance to " CB  ASP A  27 " =    2.507
peak=   -4.114 closest distance to " O   VAL A 125 " =    2.383
peak=   -4.072 closest distance to " O  BHOH Z  74 " =    2.901
peak=   -4.038 closest distance to " CD  GLN A  55 " =    0.945
peak=   -4.015 closest distance to " CD1 TYR A 247 " =    2.690
peak=   -4.011 closest distance to " CG  ARG A 219 " =    2.343
peak=   -4.002 closest distance to " CB  ALA A 161 " =    1.513
peak=   -3.993 closest distance to " CD  ARG A  14 " =    3.116
peak=   -3.971 closest distance to " O   HOH Z 111 " =    1.614
peak=   -3.957 closest distance to " CB  GLN A  55 " =    1.193
peak=   -3.949 closest distance to " OG  SER A  97 " =    1.954
peak=   -3.927 closest distance to " OG  SER A  28 " =    1.893
peak=   -3.898 closest distance to " O   HOH Z 103 " =    1.061
peak=   -3.892 closest distance to " CB  PHE A 130 " =    1.154
peak=   -3.885 closest distance to " O   HOH Z 177 " =    2.490
peak=   -3.879 closest distance to " O   HOH Z 245 " =    0.940
peak=   -3.863 closest distance to " O   HOH Z  24 " =    0.973
peak=   -3.834 closest distance to " O   HOH Z 155 " =    0.897
peak=   -3.826 closest distance to " CD  LYS A 289 " =    2.272
peak=   -3.824 closest distance to " CB  VAL A 230 " =    0.950
peak=   -3.772 closest distance to " O   HOH Z  60 " =    1.106
peak=   -3.762 closest distance to " O   PRO A 163 " =    1.848
peak=   -3.757 closest distance to " OE1 GLU A 277 " =    2.536
peak=   -3.756 closest distance to " NH2 ARG A  79 " =    2.191
peak=   -3.744 closest distance to " O   HOH Z 100 " =    0.857
peak=   -3.742 closest distance to " CG  ARG A 259 " =    2.557
peak=   -3.729 closest distance to " CB  ALA A   9 " =    2.666
peak=   -3.726 closest distance to " O   HOH Z 216 " =    1.562
peak=   -3.719 closest distance to " CD2 LEU A   5 " =    0.801
peak=   -3.704 closest distance to " CD  GLN A 223 " =    1.375
peak=   -3.702 closest distance to " CD1 TRP A  85 " =    0.949
peak=   -3.699 closest distance to " NH2AARG A 275 " =    5.645
peak=   -3.691 closest distance to " O   HOH Z 292 " =    1.781
peak=   -3.669 closest distance to " O   HOH Z 417 " =    3.461
peak=   -3.668 closest distance to " CA  GLY A  91 " =    2.424
peak=   -3.664 closest distance to " CD1 ILE A  33 " =    1.964
peak=   -3.660 closest distance to " O   HOH Z 313 " =    1.346
peak=   -3.658 closest distance to " CD  ARG A 156 " =    1.765
peak=   -3.654 closest distance to " OE1 GLN A 278 " =    1.244
peak=   -3.653 closest distance to " C   ASN A 176 " =    1.271
peak=   -3.645 closest distance to " OG1 THR A 157 " =    1.525
peak=   -3.640 closest distance to " CD2 TYR A 293 " =    2.008
peak=   -3.633 closest distance to " CG2 ILE A 151 " =    2.577
peak=   -3.631 closest distance to " O   HOH Z 273 " =    0.911
peak=   -3.616 closest distance to " OD1 ASP A 107 " =    1.278
peak=   -3.615 closest distance to " CG  LEU A   5 " =    0.925
peak=   -3.605 closest distance to " O   SER A 276 " =    2.002
peak=   -3.605 closest distance to " CG  GLN A  88 " =    1.058
peak=   -3.602 closest distance to " O   HOH Z  15 " =    1.264
peak=   -3.594 closest distance to " CD2 TYR A 116 " =    2.150
peak=   -3.588 closest distance to " OG  SER A  63 " =    0.910
peak=   -3.588 closest distance to " O   HOH Z  67 " =    1.132
peak=   -3.587 closest distance to " O   LEU A 300 " =    2.370
peak=   -3.584 closest distance to " OG BSER A 134 " =    1.820
peak=   -3.584 closest distance to " CD2 TYR A 169 " =    2.456
peak=   -3.573 closest distance to " O   HOH Z  83 " =    1.288
peak=   -3.566 closest distance to " CD1 PHE A  59 " =    1.799
peak=   -3.559 closest distance to " CB  ASN A 285 " =    2.391
peak=   -3.558 closest distance to " CZ3 TRP A 179 " =    1.199
peak=   -3.553 closest distance to " CD1 LEU A 297 " =    2.227
peak=   -3.543 closest distance to " O   PHE A  59 " =    0.927
peak=   -3.533 closest distance to " O   HOH Z   5 " =    1.291
peak=   -3.517 closest distance to " O   HOH Z  44 " =    0.897
peak=   -3.509 closest distance to " O   HOH Z 368 " =    1.020
peak=   -3.508 closest distance to " CB  GLU A  53 " =    2.762
peak=   -3.501 closest distance to " O   GLY A 203 " =    2.396
peak=   -3.501 closest distance to " CA  GLY A 133 " =    2.028
peak=   -3.500 closest distance to " NH2 ARG A  56 " =    0.913
peak=   -3.497 closest distance to " O   HOH Z  37 " =    2.120
peak=   -3.494 closest distance to " CD2 LEU A 167 " =    1.900
peak=   -3.493 closest distance to " CA  TYR A  68 " =    1.238
peak=   -3.487 closest distance to " O   SER A  22 " =    2.717
peak=   -3.474 closest distance to " O   HOH Z  61 " =    0.886
peak=   -3.471 closest distance to " OG  SER A 245 " =    1.653
peak=   -3.467 closest distance to " CA  ASN A 110 " =    0.944
peak=   -3.465 closest distance to " O   SER A  28 " =    1.301
peak=   -3.465 closest distance to " O   MET A  47 " =    2.596
peak=   -3.462 closest distance to " C   PHE A 155 " =    0.907
peak=   -3.459 closest distance to " O   HOH Z 244 " =    1.738
peak=   -3.440 closest distance to " O   HOH Z 387 " =    0.747
peak=   -3.439 closest distance to " CG2 VAL A 202 " =    2.914
peak=   -3.439 closest distance to " O   HOH Z  72 " =    1.562
peak=   -3.436 closest distance to " N   PRO A  54 " =    1.001
peak=   -3.429 closest distance to " CB  ASN A  39 " =    2.314
peak=   -3.425 closest distance to " O   VAL A 174 " =    2.163
peak=   -3.424 closest distance to " O   HOH Z 401 " =    0.856
peak=   -3.424 closest distance to " O   HOH Z 242 " =    1.559
peak=   -3.416 closest distance to " O   HOH Z 368 " =    1.541
peak=   -3.405 closest distance to " CD  GLU A 277 " =    1.169
peak=   -3.402 closest distance to " O   HOH Z 385 " =    1.185
peak=   -3.398 closest distance to " O   HOH Z  91 " =    0.833
peak=   -3.398 closest distance to " O   HOH Z 163 " =    1.667
peak=   -3.395 closest distance to " O   HOH Z 131 " =    3.707
peak=   -3.392 closest distance to " O   THR A 178 " =    1.026
peak=   -3.385 closest distance to " O   HOH Z  43 " =    1.244
peak=   -3.383 closest distance to " CD1 LEU A 300 " =    2.719
peak=   -3.380 closest distance to " CG2BVAL A  72 " =    1.991
peak=   -3.376 closest distance to " CB  ALA A  43 " =    2.618
peak=   -3.375 closest distance to " O   PHE A 218 " =    1.884
peak=   -3.375 closest distance to " NE1 TRP A 179 " =    1.080
peak=   -3.366 closest distance to " N   ALA A 226 " =    2.091
peak=   -3.365 closest distance to " O   HOH Z 166 " =    1.086
peak=   -3.365 closest distance to " OD2 ASP A  27 " =    1.270
peak=   -3.360 closest distance to " OE2 GLU A 152 " =    1.197
peak=   -3.358 closest distance to " O   HOH Z 219 " =    4.541
peak=   -3.339 closest distance to " OE1 GLN A  88 " =    1.366
peak=   -3.338 closest distance to " CB  ALA A 248 " =    2.280
peak=   -3.334 closest distance to " O   ALA A  10 " =    1.867
peak=   -3.327 closest distance to " O   ILE A  49 " =    1.636
peak=   -3.324 closest distance to " C   VAL A  72 " =    0.869
peak=   -3.320 closest distance to " CG2AVAL A  41 " =    2.571
peak=   -3.312 closest distance to " CA  GLY A 241 " =    2.434
peak=   -3.309 closest distance to " O   HOH Z 146 " =    1.562
peak=   -3.308 closest distance to " O   HOH Z 134 " =    3.943
peak=   -3.308 closest distance to " CA  ASN A  74 " =    1.887
peak=   -3.307 closest distance to " CB  ALA A 114 " =    2.461
peak=   -3.306 closest distance to " O   HOH Z  70 " =    2.125
peak=   -3.303 closest distance to " CZ  TYR A 169 " =    1.862
peak=   -3.302 closest distance to " CA  GLY A  35 " =    2.114
peak=   -3.298 closest distance to " OG  SER A 206 " =    1.947
peak=   -3.297 closest distance to " O   ARG A  56 " =    4.424
peak=   -3.296 closest distance to " CB  ALA A 291 " =    2.161
peak=   -3.294 closest distance to " O   HOH Z 189 " =    1.603
peak=   -3.293 closest distance to " O   ALA A  51 " =    1.527
peak=   -3.292 closest distance to " O   HOH Z  22 " =    2.709
peak=   -3.291 closest distance to " CB  ASP A 132 " =    2.475
peak=   -3.287 closest distance to " O   HOH Z 236 " =    1.030
peak=   -3.287 closest distance to " O   HOH Z 315 " =    1.188
peak=   -3.286 closest distance to " NE1 TRP A  70 " =    2.388
peak=   -3.283 closest distance to " O   HOH Z 275 " =    1.988
peak=   -3.279 closest distance to " O   HOH Z 407 " =    3.251
peak=   -3.277 closest distance to " O   PRO A 243 " =    2.497
peak=   -3.276 closest distance to " O   HOH Z 415 " =    1.342
peak=   -3.270 closest distance to " NE2 GLN A 240 " =    1.123
peak=   -3.269 closest distance to " O   HOH Z 380 " =    4.734
peak=   -3.268 closest distance to " O   HOH Z 117 " =    0.847
peak=   -3.265 closest distance to " C   GLU A   2 " =    1.998
peak=   -3.265 closest distance to " OD1 ASN A  60 " =    0.781
peak=   -3.264 closest distance to " ND2 ASN A 249 " =    2.848
peak=   -3.251 closest distance to " O   HOH Z 165 " =    2.340
peak=   -3.249 closest distance to " O   HOH Z 397 " =    1.337
peak=   -3.243 closest distance to " CB  VAL A 257 " =    2.344
peak=   -3.240 closest distance to " ND2 ASN A 285 " =    2.131
peak=   -3.236 closest distance to " O   HOH Z 186 " =    1.802
peak=   -3.235 closest distance to " O   HOH Z 364 " =    1.030
peak=   -3.227 closest distance to " O   HOH Z 111 " =    1.132
peak=   -3.222 closest distance to " O   SER A 206 " =    1.720
peak=   -3.218 closest distance to " OH  TYR A 247 " =    1.573
peak=   -3.217 closest distance to " CG2 ILE A 120 " =    1.695
peak=   -3.212 closest distance to " O   HOH Z 121 " =    3.679
peak=   -3.211 closest distance to " O   HOH Z  68 " =    1.410
peak=   -3.210 closest distance to " CG  ARG A 138 " =    1.207
peak=   -3.209 closest distance to " CD  GLU A 152 " =    0.826
peak=   -3.207 closest distance to " O   TRP A  70 " =    1.509
peak=   -3.207 closest distance to " O   GLY A 211 " =    1.126
peak=   -3.204 closest distance to " CZ  PHE A  38 " =    2.405
peak=   -3.202 closest distance to " O   HOH Z 377 " =    2.060
peak=   -3.196 closest distance to " CD  LYS A 166 " =    2.525
peak=   -3.193 closest distance to " O   GLY A  80 " =    2.625
peak=   -3.193 closest distance to " O   HOH Z   1 " =    3.514
peak=   -3.192 closest distance to " O   HOH Z 114 " =    1.847
peak=   -3.188 closest distance to " O   HOH Z 136 " =    3.597
peak=   -3.188 closest distance to " O   HOH Z  28 " =    2.277
peak=   -3.188 closest distance to " O   HOH Z 389 " =    1.355
peak=   -3.187 closest distance to " CE1 PHE A 225 " =    2.084
peak=   -3.186 closest distance to " O   HOH Z 118 " =    1.350
peak=   -3.186 closest distance to " OG  SER A  87 " =    2.646
peak=   -3.185 closest distance to " CB  HIS A  86 " =    1.234
peak=   -3.183 closest distance to " CB  PRO A  54 " =    2.421
peak=   -3.171 closest distance to " C   VAL A 265 " =    0.890
peak=   -3.170 closest distance to " CA  GLY A 241 " =    3.193
peak=   -3.168 closest distance to " N   HIS A 207 " =    1.036
peak=   -3.166 closest distance to " OD2 ASP A 171 " =    1.634
peak=   -3.165 closest distance to " CB  PRO A 243 " =    2.633
peak=   -3.151 closest distance to " CD1 ILE A 151 " =    2.763
peak=   -3.145 closest distance to " O   HOH Z 374 " =    0.831
peak=   -3.142 closest distance to " CA  ARG A 156 " =    1.217
peak=   -3.141 closest distance to " CG  PRO A 213 " =    2.106
peak=   -3.139 closest distance to " O   HOH Z 200 " =    3.221
peak=   -3.135 closest distance to " C   GLN A  58 " =    1.232
peak=   -3.130 closest distance to " CA  ARG A  56 " =    1.016
peak=   -3.125 closest distance to " CA  GLY A  57 " =    2.038
peak=   -3.123 closest distance to " O   HOH Z 359 " =    3.323
peak=   -3.121 closest distance to " O   ASP A 298 " =    1.991
peak=   -3.119 closest distance to " O   GLY A 196 " =    1.549
peak=   -3.113 closest distance to " O   ASP A  27 " =    1.877
peak=   -3.108 closest distance to " CB  ALA A 291 " =    2.391
peak=   -3.099 closest distance to " O   HOH Z 358 " =    1.368
peak=   -3.093 closest distance to " O   LYS A 117 " =    1.943
peak=   -3.093 closest distance to " O   HOH Z 426 " =    1.743
peak=   -3.085 closest distance to " CG2 THR A  52 " =    2.821
peak=   -3.083 closest distance to " OD1 ASP A  27 " =    0.927
peak=   -3.067 closest distance to " O   HOH Z 105 " =    2.231
peak=   -3.061 closest distance to " OD2 ASP A 171 " =    2.456
peak=   -3.050 closest distance to " O   HOH Z 242 " =    2.356
peak=   -3.043 closest distance to " O   HOH Z 300 " =    1.066
peak=   -3.028 closest distance to " OG  SER A  87 " =    1.749
peak=   -3.015 closest distance to " CD2 HIS A 207 " =    1.965

================= 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    :  0.5234 0.5172   6.319613e+00   6.308077e+00
   1_bss:  0.5163 0.5090   6.316841e+00   6.304769e+00
   1_xyz:  0.4627 0.4880   6.264187e+00   6.284311e+00
   1_adp:  0.4299 0.4882   6.235302e+00   6.284781e+00
   1_occ:  0.4293 0.4868   6.234547e+00   6.284494e+00
   2_bss:  0.4284 0.4845   6.237037e+00   6.284587e+00
   2_xyz:  0.3736 0.4453   6.138476e+00   6.234660e+00
   2_adp:  0.3542 0.4348   6.114824e+00   6.222855e+00
   2_occ:  0.3540 0.4348   6.114792e+00   6.223059e+00
   3_bss:  0.3536 0.4332   6.115366e+00   6.221800e+00
   3_xyz:  0.2859 0.3575   5.947201e+00   6.109430e+00
   3_adp:  0.2609 0.3436   5.892735e+00   6.074751e+00
   3_occ:  0.2607 0.3440   5.892395e+00   6.074905e+00
   4_bss:  0.2602 0.3433   5.892469e+00   6.074603e+00
   4_xyz:  0.2170 0.2871   5.731686e+00   5.938618e+00
   4_adp:  0.1929 0.2575   5.632464e+00   5.848164e+00
   4_occ:  0.1927 0.2569   5.630878e+00   5.846729e+00
   5_bss:  0.1927 0.2564   5.627505e+00   5.844669e+00
   5_xyz:  0.1554 0.2116   5.437561e+00   5.675606e+00
   5_adp:  0.1461 0.2001   5.381696e+00   5.614626e+00
   5_occ:  0.1459 0.2001   5.381120e+00   5.614394e+00
   5_bss:  0.1462 0.1995   5.379677e+00   5.611716e+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   9.279   6.931   6.853   9.665   0.000   0.000   0.000
   1_xyz:  0.318   9.279   6.931   6.853   9.665   0.000   0.000   0.000
   1_adp:  0.318   9.279   6.931   6.853   9.665   0.000   0.000   0.000
   1_occ:  0.318   9.279   6.931   6.853   9.665   0.000   0.000   0.000
   2_bss:  0.358  61.915   4.216   3.711   6.212   0.000   0.000   0.000
   2_xyz:  0.358  61.915   4.216   3.711   6.212   0.000   0.000   0.000
   2_adp:  0.358  61.915   4.216   3.711   6.212   0.000   0.000   0.000
   2_occ:  0.358  61.915   4.216   3.711   6.212   0.000   0.000   0.000
   3_bss:  0.343  61.915   2.215   1.664   4.215   0.000   0.000   0.000
   3_xyz:  0.343  61.915   2.215   1.664   4.215   0.000   0.000   0.000
   3_adp:  0.343  61.915   2.215   1.664   4.215   0.000   0.000   0.000
   3_occ:  0.343  61.915   2.215   1.664   4.215   0.000   0.000   0.000
   4_bss:  0.342  66.534   0.969   0.386   2.463   0.000   0.000   0.000
   4_xyz:  0.342  66.534   0.969   0.386   2.463   0.000   0.000   0.000
   4_adp:  0.342  66.534   0.969   0.386   2.463   0.000   0.000   0.000
   4_occ:  0.342  66.534   0.969   0.386   2.463   0.000   0.000   0.000
   5_bss:  0.328  66.534   0.184  -0.519   1.855  -0.000   0.000   0.000
   5_xyz:  0.328  66.534   0.184  -0.519   1.855  -0.000   0.000   0.000
   5_adp:  0.328  66.534   0.184  -0.519   1.855  -0.000   0.000   0.000
   5_occ:  0.328  66.534   0.184  -0.519   1.855  -0.000   0.000   0.000
   5_bss:  0.321  60.046  -0.328  -0.995   1.323  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.601 0.2808  0.3417    88568.082
   1_bss:  66.606 0.3073  0.4698    88413.277
   1_xyz:  61.376 0.3746  0.5587    77370.948
   1_adp:  61.885 0.3675  0.6116    77919.491
   1_occ:  61.942 0.3667  0.6089    77954.914
   2_bss:  61.875 0.3674  0.5545    77608.654
   2_xyz:  52.443 0.4879  0.7324    59288.599
   2_adp:  50.430 0.5137  0.7779    56620.713
   2_occ:  50.501 0.5128  0.7760    56640.032
   3_bss:  50.306 0.5151  0.7282    56309.077
   3_xyz:  39.860 0.6419  0.8892    36956.826
   3_adp:  37.121 0.6749  0.9161    32895.812
   3_occ:  37.125 0.6748  0.9153    32876.084
   4_bss:  37.027 0.6759  0.8734    32776.336
   4_xyz:  29.942 0.7569  0.9465    22318.047
   4_adp:  26.181 0.7985  0.9618    17882.615
   4_occ:  26.116 0.7991  0.9617    17763.946
   5_bss:  25.973 0.8003  0.9367    17547.319
   5_xyz:  20.889 0.8521  0.9722    11804.516
   5_adp:  19.249 0.8685  0.9757    10477.016
   5_occ:  19.238 0.8686  0.9756    10448.814
   5_bss:  19.179 0.8690  0.9598    10352.382
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.4139e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.4139e+01
   1_xyz:   1.897  0.016  0.117 18.882  0.007  4.106   1.7748e-01
   1_adp:   1.897  0.016  0.117 18.882  0.007  4.106   1.7748e-01
   1_occ:   1.897  0.016  0.117 18.882  0.007  4.106   1.7748e-01
   2_bss:   1.897  0.016  0.117 18.882  0.007  4.106   1.7748e-01
   2_xyz:   1.300  0.010  0.086 17.447  0.006  4.106   1.2601e-01
   2_adp:   1.300  0.010  0.086 17.447  0.006  4.106   1.2601e-01
   2_occ:   1.300  0.010  0.086 17.447  0.006  4.106   1.2601e-01
   3_bss:   1.300  0.010  0.086 17.447  0.006  4.106   1.2601e-01
   3_xyz:   1.354  0.010  0.102 16.839  0.006  4.106   1.1070e-01
   3_adp:   1.354  0.010  0.102 16.839  0.006  4.106   1.1070e-01
   3_occ:   1.354  0.010  0.102 16.839  0.006  4.106   1.1070e-01
   4_bss:   1.354  0.010  0.102 16.839  0.006  4.106   1.1070e-01
   4_xyz:   1.086  0.009  0.081 15.720  0.005  4.125   7.6652e-02
   4_adp:   1.086  0.009  0.081 15.720  0.005  4.125   7.6652e-02
   4_occ:   1.086  0.009  0.081 15.720  0.005  4.125   7.6652e-02
   5_bss:   1.086  0.009  0.081 15.720  0.005  4.125   7.6652e-02
   5_xyz:   1.209  0.010  0.088 15.510  0.004  4.130   8.6344e-02
   5_adp:   1.209  0.010  0.088 15.510  0.004  4.130   8.6344e-02
   5_occ:   1.209  0.010  0.088 15.510  0.004  4.130   8.6344e-02
   5_bss:   1.209  0.010  0.088 15.510  0.004  4.130   8.6344e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0175e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0175e+00
   1_xyz:  14.907  0.208  0.479 85.243  0.034  2.107   1.1842e-01
   1_adp:  14.907  0.208  0.479 85.243  0.034  2.107   1.1842e-01
   1_occ:  14.907  0.208  0.479 85.243  0.034  2.107   1.1842e-01
   2_bss:  14.907  0.208  0.479 85.243  0.034  2.107   1.1842e-01
   2_xyz:   6.638  0.064  0.340 83.923  0.056  1.826   2.2964e-01
   2_adp:   6.638  0.064  0.340 83.923  0.056  1.826   2.2964e-01
   2_occ:   6.638  0.064  0.340 83.923  0.056  1.826   2.2964e-01
   3_bss:   6.638  0.064  0.340 83.923  0.056  1.826   2.2964e-01
   3_xyz:   9.289  0.062  0.417 87.407  0.065  2.135   7.1175e-02
   3_adp:   9.289  0.062  0.417 87.407  0.065  2.135   7.1175e-02
   3_occ:   9.289  0.062  0.417 87.407  0.065  2.135   7.1175e-02
   4_bss:   9.289  0.062  0.417 87.407  0.065  2.135   7.1175e-02
   4_xyz:   7.793  0.060  0.253 86.368  0.047  2.262   6.6152e-02
   4_adp:   7.793  0.060  0.253 86.368  0.047  2.262   6.6152e-02
   4_occ:   7.793  0.060  0.253 86.368  0.047  2.262   6.6152e-02
   5_bss:   7.793  0.060  0.253 86.368  0.047  2.262   6.6152e-02
   5_xyz:   8.784  0.082  0.371 81.564  0.038  2.226   5.8615e-02
   5_adp:   8.784  0.082  0.371 81.564  0.038  2.226   5.8615e-02
   5_occ:   8.784  0.082  0.371 81.564  0.038  2.226   5.8615e-02
   5_bss:   8.784  0.082  0.371 81.564  0.038  2.226   5.8615e-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:  85.39   0.00  16.02  85.39   0.00  15.26  64.44   0.00  20.12
   1_occ:  85.39   0.00  16.02  85.39   0.00  15.26  64.44   0.00  20.12
   2_bss:  85.39   0.00  16.02  85.39   0.00  15.26  64.44   0.00  20.12
   2_xyz:  85.39   0.00  16.02  85.39   0.00  15.26  64.44   0.00  20.12
   2_adp:  82.04   0.00  16.85  66.04   0.00  14.88  82.04   0.00  27.55
   2_occ:  82.04   0.00  16.85  66.04   0.00  14.88  82.04   0.00  27.55
   3_bss:  82.04   0.00  16.85  66.04   0.00  14.88  82.04   0.00  27.55
   3_xyz:  82.04   0.00  16.85  66.04   0.00  14.88  82.04   0.00  27.55
   3_adp: 166.94   0.00  16.76 166.94   0.00  13.89  81.86   0.00  32.38
   3_occ: 166.94   0.00  16.76 166.94   0.00  13.89  81.86   0.00  32.38
   4_bss: 166.94   0.00  16.76 166.94   0.00  13.89  81.86   0.00  32.38
   4_xyz: 166.94   0.00  16.76 166.94   0.00  13.89  81.86   0.00  32.38
   4_adp:  84.63   0.00  16.73  77.16   0.00  12.11  84.63   2.43  41.86
   4_occ:  84.63   0.00  16.73  77.16   0.00  12.11  84.63   2.43  41.86
   5_bss:  84.63   0.00  16.73  77.16   0.00  12.11  84.63   2.43  41.86
   5_xyz:  84.63   0.00  16.73  77.16   0.00  12.11  84.63   2.43  41.86
   5_adp:  87.66   0.00  16.24  82.76   0.00  11.44  87.66   4.49  42.38
   5_occ:  87.66   0.00  16.24  82.76   0.00  11.44  87.66   4.49  42.38
   5_bss:  87.69   0.03  16.28  82.79   0.03  11.48  87.69   4.53  42.41
------------------------------------------------------------------------
 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:    1.328    0.031    0.422
   1_adp:    1.328    0.031    0.422
   1_occ:    1.328    0.031    0.422
   2_bss:    1.328    0.031    0.422
   2_xyz:    1.760    0.039    0.608
   2_adp:    1.760    0.039    0.608
   2_occ:    1.760    0.039    0.608
   3_bss:    1.760    0.039    0.608
   3_xyz:    2.015    0.033    0.789
   3_adp:    2.015    0.033    0.789
   3_occ:    2.015    0.033    0.789
   4_bss:    2.015    0.033    0.789
   4_xyz:    1.969    0.075    0.887
   4_adp:    1.969    0.075    0.887
   4_occ:    1.969    0.075    0.887
   5_bss:    1.969    0.075    0.887
   5_xyz:    1.993    0.088    0.960
   5_adp:    1.993    0.088    0.960
   5_occ:    1.993    0.088    0.960
   5_bss:    1.993    0.088    0.960
------------------------------------------------------------------------

CPU time actual refinement: 301.96


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/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_1110/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1110/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 301.84 
  Macro-tasks:
    bulk solvent and scale       = 34.38  
    individual site refinement   = 133.71 
    weights calculation          = 27.21  
    collect and process          = 5.15   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 200.54 
  Micro-tasks:
    mask                            = 2.56   
    f_calc                          = 96.57  
    alpha_beta                      = 6.94   
    target                          = 0.98   
    gradients_wrt_atomic_parameters = 106.49 
    fmodel                         = 6.02   
    r_factors                      = 0.22   
    phase_errors                   = 7.91   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 227.90 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.201 micro seconds
Total CPU time: 5.23 minutes
from_scatterers_fft:    646 calls, 96.35 s
gradients_fft:          592 calls, 94.61 s

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

# Date 2008-01-16 Time 03:13:00 PST -0800 (1200481980.04 s)
Start R-work = 0.5234, R-free = 0.5172 (no bulk solvent and anisotropic scale)
Final R-work = 0.1626, R-free = 0.2162 (no bulk solvent and anisotropic scale)

Start R-work = 0.5163, R-free = 0.5090
Final R-work = 0.1462, R-free = 0.1995