# Date 2008-01-16 Time 02:45:24 PST -0800 (1200480324.61 s)
#phil __OFF__

Command line arguments: "../963.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 30773
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 963

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 48.1033, 86.822, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.35, per 1000 atoms: 1.19


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 48.1033, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1235 2.01123
Completeness in resolution range: 0.963931
Completeness with d_max=infinity: 0.960905

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1235
                             d_min =   2.0112

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 48.1033, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1235 2.01123
Completeness in resolution range: 0.963931
Completeness with d_max=infinity: 0.960905

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1239 -  4.3029 [2132/2160]  1920   212   9.9%
  bin  2:  4.3029 -  3.4284 [2041/2060]  1836   205  10.0%
  bin  3:  3.4284 -  2.9989 [2029/2049]  1827   202  10.0%
  bin  4:  2.9989 -  2.7265 [2000/2025]  1802   198   9.9%
  bin  5:  2.7265 -  2.5320 [1991/2010]  1789   202  10.1%
  bin  6:  2.5320 -  2.3833 [1981/2026]  1787   194   9.8%
  bin  7:  2.3833 -  2.2644 [1975/2009]  1773   202  10.2%
  bin  8:  2.2644 -  2.1661 [1956/1991]  1757   199  10.2%
  bin  9:  2.1661 -  2.0829 [1955/1983]  1763   192   9.8%
  bin 10:  2.0829 -  2.0112 [1529/2009]  1376   153  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.55 -     2.22: 5
        2.22 -     2.89: 1275
        2.89 -     3.56: 4367
        3.56 -     4.23: 9016
        4.23 -     4.90: 13108
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.545 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.734 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.792 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.957 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 27766 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_963/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/model_refine_001.geo

CPU time processing inputs: 9.73


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 48.10325 86.82195 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: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4971   r_free= 0.4796   ksol= 0.00   Bsol= 0.00   scale= 0.768    |
|                                                                             |
| 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:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.298603                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1239 -  4.7989 0.99   1382  155 0.4086 0.4126      6.6241      6.6139|
|  2:  4.7989 -  3.8294 0.99   1338  145 0.4267 0.4651      6.8474      6.9154|
|  3:  3.8294 -  3.3514 0.99   1307  150 0.4698 0.3994      6.7386      6.6457|
|  4:  3.3514 -  3.0477 0.99   1302  141 0.4913 0.4373      6.5656      6.4818|
|  5:  3.0477 -  2.8308 0.99   1284  142 0.5370 0.5156      6.4048      6.4296|
|  6:  2.8308 -  2.6648 0.98   1290  143 0.5290 0.4928      6.3027      6.1826|
|  7:  2.6648 -  2.5320 0.99   1271  143 0.5074 0.4717      6.2507      6.1552|
|  8:  2.5320 -  2.4222 0.98   1276  138 0.5254 0.4825      6.1897      6.1899|
|  9:  2.4222 -  2.3293 0.98   1282  145 0.5324 0.5759      6.1219      6.1724|
| 10:  2.3293 -  2.2492 0.98   1237  138 0.5464 0.5286      6.1263      6.1388|
| 11:  2.2492 -  2.1791 0.99   1271  145 0.5435 0.5267      6.0438       6.076|
| 12:  2.1791 -  2.1170 0.98   1276  133 0.5417 0.5055      5.9963      6.0226|
| 13:  2.1170 -  2.0614 0.97   1237  143 0.5284 0.5119      5.8819      5.8524|
| 14:  2.0614 -  2.0112 0.68    877   98 0.5461 0.5351      5.8608        5.77|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1239 -  4.7989  1382   155  0.65  38.73   0.78     0.68      87641.95|
|  2:  4.7989 -  3.8294  1338   145  0.67  37.90   0.85     0.71     117430.57|
|  3:  3.8294 -  3.3514  1307   150  0.58  45.43   0.79     0.67     122003.32|
|  4:  3.3514 -  3.0477  1302   141  0.50  52.03   0.78     0.58     103112.52|
|  5:  3.0477 -  2.8308  1284   142  0.44  56.91   0.71     0.52      81381.23|
|  6:  2.8308 -  2.6648  1290   143  0.44  57.07   0.70     0.49      65629.42|
|  7:  2.6648 -  2.5320  1271   143  0.41  58.87   0.74     0.46      61521.76|
|  8:  2.5320 -  2.4222  1276   138  0.34  64.81   0.73     0.38      60844.55|
|  9:  2.4222 -  2.3293  1282   145  0.25  71.06   0.69     0.30      61474.70|
| 10:  2.3293 -  2.2492  1237   138  0.22  73.40   0.71     0.25      57592.15|
| 11:  2.2492 -  2.1791  1271   145  0.24  72.25   0.73     0.29      52044.73|
| 12:  2.1791 -  2.1170  1276   133  0.27  70.11   0.75     0.33      46885.37|
| 13:  2.1170 -  2.0614  1237   143  0.28  69.28   0.70     0.34      39299.73|
| 14:  2.0614 -  2.0112   877    98  0.28  69.02   0.70     0.31      31126.95|
|alpha:            min =        0.25 max =            0.71 mean =         0.46|
|beta:             min =    31126.95 max =       122003.32 mean =     71972.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.40|
|phase err.(work): min =        0.00 max =           90.00 mean =        59.27|
|phase err.(test): min =        0.00 max =           89.87 mean =        59.50|
|-----------------------------------------------------------------------------|

============================== 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 = 16.205807             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.880   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.507132              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.405   (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:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      159 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      681 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1470 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2574 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3832 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4979 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6458 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7596 |
|-----------------------------------------------------------------------------|
|-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 |       54.558 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       1.796 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    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 = 12.352)------------------------------------------|
|    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: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5023   r_free= 0.4854   ksol= 0.00   Bsol= 0.00   scale= 0.740    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.299725                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4911   r_free= 0.4716   ksol= 0.30   Bsol= 20.00   scale= 0.956   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.28,12.06,7.34,0.00,0.00,0.00); trace/3= 8.56                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.294146                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.204780             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.902   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.347250              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.498   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4911      final r-factor (work) = 0.4212          |
| start r-factor (free) = 0.4716      final r-factor (free) = 0.4294          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 102.4374 = 15.20 * 0.50 * 6.2980 + 1.00 * 54.5578                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 47.5073 = 15.20 * 0.50 * 6.2299 + 1.00 * 0.1454                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4212      final r-factor (work) = 0.3780          |
| start r-factor (free) = 0.4294      final r-factor (free) = 0.4177          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.4079 = 1.35 * 1.00 * 6.2299 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.3300 = 1.35 * 1.00 * 6.1670 + 1.00 * 0.0216                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.25  15.17    None  None   None       |
|    all(noH): 2823   0      0.00    122.25  15.17    None  None   None       |
|    Sol.    : 438    0      0.00    122.25  27.17    None  None   None       |
|    Mac.    : 2385   0      0.00    76.96   12.97    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 -  12.225: 1476   |   5:    61.123 -  73.348:   21        |
|      1:    12.225 -  24.449:  806   |   6:    73.348 -  85.573:   11        |
|      2:    24.449 -  36.674:  316   |   7:    85.573 -  97.797:    2        |
|      3:    36.674 -  48.899:  139   |   8:    97.797 - 110.022:    1        |
|      4:    48.899 -  61.123:   49   |   9:   110.022 - 122.247:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3780 r_free = 0.4177             target_work(ml) = 6.152         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3772 r_free = 0.4162             target_work(ml) = 6.151         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3772   r_free= 0.4162   ksol= 0.30   Bsol= 20.00   scale= 1.079   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.28,12.06,7.34,0.00,0.00,0.00); trace/3= 8.56                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.60 A                  |
| x-ray target function (ml) for work reflections: 6.151108                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3753   r_free= 0.4113   ksol= 0.31   Bsol= 50.00   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.20,7.78,4.48,0.00,0.00,0.00); trace/3= 5.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.152449                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.052785             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.809  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.520448              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.342  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3753      final r-factor (work) = 0.3065          |
| start r-factor (free) = 0.4113      final r-factor (free) = 0.3719          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.5150 = 15.05 * 0.50 * 6.1610 + 1.00 * 0.1450                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.6939 = 15.05 * 0.50 * 6.0523 + 1.00 * 0.1420                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3065      final r-factor (work) = 0.2925          |
| start r-factor (free) = 0.3719      final r-factor (free) = 0.3573          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1712 = 0.52 * 1.00 * 6.0523 + 1.00 * 0.0213                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1274 = 0.52 * 1.00 * 5.9878 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.32  13.77    None  None   None       |
|    all(noH): 2823   0      0.00    114.32  13.77    None  None   None       |
|    Sol.    : 438    0      0.00    114.32  28.42    None  None   None       |
|    Mac.    : 2385   0      0.00    66.06   11.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.432: 1580   |   5:    57.162 -  68.594:   19        |
|      1:    11.432 -  22.865:  738   |   6:    68.594 -  80.027:    4        |
|      2:    22.865 -  34.297:  319   |   7:    80.027 -  91.459:    3        |
|      3:    34.297 -  45.729:  111   |   8:    91.459 - 102.891:    1        |
|      4:    45.729 -  57.162:   47   |   9:   102.891 - 114.324:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2925 r_free = 0.3573             target_work(ml) = 5.974         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2922 r_free = 0.3574             target_work(ml) = 5.974         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2922   r_free= 0.3574   ksol= 0.31   Bsol= 50.00   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.20,7.78,4.48,0.00,0.00,0.00); trace/3= 5.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.974189                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2918   r_free= 0.3566   ksol= 0.31   Bsol= 50.00   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.44,5.18,3.30,0.00,0.00,0.00); trace/3= 3.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.974851                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.910021              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.157  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.395054              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 120.422  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2918      final r-factor (work) = 0.2354          |
| start r-factor (free) = 0.3566      final r-factor (free) = 0.2857          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.8287 = 6.91 * 0.50 * 5.9874 + 1.00 * 0.1420                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.4392 = 6.91 * 0.50 * 5.8916 + 1.00 * 0.0838                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2354      final r-factor (work) = 0.2160          |
| start r-factor (free) = 0.2857      final r-factor (free) = 0.2652          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3383 = 0.40 * 1.00 * 5.8916 + 1.00 * 0.0108                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2768 = 0.40 * 1.00 * 5.7356 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.29  13.92    None  None   None       |
|    all(noH): 2823   0      0.00    106.29  13.92    None  None   None       |
|    Sol.    : 438    0      0.00    106.29  33.76    None  None   None       |
|    Mac.    : 2385   0      0.00    67.29   10.27    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.629: 1631   |   5:    53.145 -  63.774:   46        |
|      1:    10.629 -  21.258:  621   |   6:    63.774 -  74.403:   11        |
|      2:    21.258 -  31.887:  239   |   7:    74.403 -  85.032:    4        |
|      3:    31.887 -  42.516:  181   |   8:    85.032 -  95.661:    1        |
|      4:    42.516 -  53.145:   88   |   9:    95.661 - 106.290:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2160 r_free = 0.2652             target_work(ml) = 5.711         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2159 r_free = 0.2652             target_work(ml) = 5.711         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2159   r_free= 0.2652   ksol= 0.31   Bsol= 50.00   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.44,5.18,3.30,0.00,0.00,0.00); trace/3= 3.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.710774                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2154   r_free= 0.2646   ksol= 0.31   Bsol= 50.00   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.46,3.45,2.46,0.00,0.00,0.00); trace/3= 2.45                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.710216                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.032114              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.727  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.922815              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.126  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2154      final r-factor (work) = 0.1743          |
| start r-factor (free) = 0.2646      final r-factor (free) = 0.2186          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.7824 = 3.03 * 0.50 * 5.7377 + 1.00 * 0.0838                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5791 = 3.03 * 0.50 * 5.6111 + 1.00 * 0.0724                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1743      final r-factor (work) = 0.1618          |
| start r-factor (free) = 0.2186      final r-factor (free) = 0.2099          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1890 = 0.92 * 1.00 * 5.6111 + 1.00 * 0.0110                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0711 = 0.92 * 1.00 * 5.4785 + 1.00 * 0.0154                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.49   14.60    None  None   None       |
|    all(noH): 2823   0      0.00    95.49   14.60    None  None   None       |
|    Sol.    : 438    0      1.21    95.49   40.11    None  None   None       |
|    Mac.    : 2385   0      0.00    81.85   9.91     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.549: 1553   |   5:    47.746 -  57.295:   96        |
|      1:     9.549 -  19.099:  649   |   6:    57.295 -  66.845:   52        |
|      2:    19.099 -  28.648:  196   |   7:    66.845 -  76.394:   32        |
|      3:    28.648 -  38.197:  120   |   8:    76.394 -  85.943:   12        |
|      4:    38.197 -  47.746:  110   |   9:    85.943 -  95.492:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1618 r_free = 0.2099             target_work(ml) = 5.465         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1617 r_free = 0.2100             target_work(ml) = 5.464         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1617   r_free= 0.2100   ksol= 0.31   Bsol= 50.00   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.46,3.45,2.46,0.00,0.00,0.00); trace/3= 2.45                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.464429                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1618   r_free= 0.2112   ksol= 0.33   Bsol= 70.48   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.30,2.69,2.50,0.00,0.00,0.00); trace/3= 2.17                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.465408                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.476320              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.692  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.701957              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 133.555  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1618      final r-factor (work) = 0.1377          |
| start r-factor (free) = 0.2112      final r-factor (free) = 0.1852          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5951 = 3.48 * 0.50 * 5.4785 + 1.00 * 0.0726                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4548 = 3.48 * 0.50 * 5.3947 + 1.00 * 0.0779                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1377      final r-factor (work) = 0.1326          |
| start r-factor (free) = 0.1852      final r-factor (free) = 0.1819          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8022 = 0.70 * 1.00 * 5.3947 + 1.00 * 0.0154                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7704 = 0.70 * 1.00 * 5.3069 + 1.00 * 0.0452                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.68  14.50    None  None   None       |
|    all(noH): 2823   0      0.00    101.68  14.50    None  None   None       |
|    Sol.    : 438    0      1.64    101.68  41.44    None  None   None       |
|    Mac.    : 2385   0      0.00    91.23   9.55     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.168: 1683   |   5:    50.838 -  61.005:   80        |
|      1:    10.168 -  20.335:  595   |   6:    61.005 -  71.173:   57        |
|      2:    20.335 -  30.503:  159   |   7:    71.173 -  81.340:   31        |
|      3:    30.503 -  40.670:  115   |   8:    81.340 -  91.508:   11        |
|      4:    40.670 -  50.838:   90   |   9:    91.508 - 101.675:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1326 r_free = 0.1819             target_work(ml) = 5.293         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1324 r_free = 0.1819             target_work(ml) = 5.293         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1324   r_free= 0.1819   ksol= 0.33   Bsol= 70.48   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.30,2.69,2.50,0.00,0.00,0.00); trace/3= 2.17                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.292909                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1239 -  4.7989 0.99   1382  155 0.1037 0.1365      5.4429      5.6046|
|  2:  4.7989 -  3.8294 0.99   1338  145 0.0928 0.1199      5.5138      5.7095|
|  3:  3.8294 -  3.3514 0.99   1307  150 0.1193 0.1774      5.6008      5.9793|
|  4:  3.3514 -  3.0477 0.99   1302  141 0.1413 0.1867      5.5926      5.7668|
|  5:  3.0477 -  2.8308 0.99   1284  142 0.1597 0.1813      5.4986      5.6191|
|  6:  2.8308 -  2.6648 0.98   1290  143 0.1508 0.2341      5.3798       5.635|
|  7:  2.6648 -  2.5320 0.99   1271  143 0.1476 0.1970      5.3126       5.506|
|  8:  2.5320 -  2.4222 0.98   1276  138 0.1422 0.1983      5.2384      5.5116|
|  9:  2.4222 -  2.3293 0.98   1282  145 0.1521 0.2080      5.2025      5.4602|
| 10:  2.3293 -  2.2492 0.98   1237  138 0.1431 0.2063      5.1609      5.3729|
| 11:  2.2492 -  2.1791 0.99   1271  145 0.1436 0.2167      5.1181      5.4482|
| 12:  2.1791 -  2.1170 0.98   1276  133 0.1311 0.1895      5.0351      5.2656|
| 13:  2.1170 -  2.0614 0.97   1237  143 0.1463 0.2015      4.9654      5.1826|
| 14:  2.0614 -  2.0112 0.68    877   98 0.1362 0.1975      4.8464      5.0991|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1239 -  4.7989  1382   155  0.93  10.29   0.96     0.93       8591.81|
|  2:  4.7989 -  3.8294  1338   145  0.94   9.38   1.00     0.99      10942.12|
|  3:  3.8294 -  3.3514  1307   150  0.92  13.51   1.02     1.02      13536.26|
|  4:  3.3514 -  3.0477  1302   141  0.90  16.12   1.01     0.98      13504.29|
|  5:  3.0477 -  2.8308  1284   142  0.87  19.13   1.00     0.99      11657.26|
|  6:  2.8308 -  2.6648  1290   143  0.88  18.95   0.98     0.94       9548.08|
|  7:  2.6648 -  2.5320  1271   143  0.88  18.52   0.99     0.96       8305.86|
|  8:  2.5320 -  2.4222  1276   138  0.89  17.90   0.99     0.95       7370.25|
|  9:  2.4222 -  2.3293  1282   145  0.87  19.32   0.99     0.94       6779.66|
| 10:  2.3293 -  2.2492  1237   138  0.87  19.42   0.99     0.94       6534.44|
| 11:  2.2492 -  2.1791  1271   145  0.87  19.91   0.98     0.93       6085.94|
| 12:  2.1791 -  2.1170  1276   133  0.88  18.37   0.99     0.97       5475.71|
| 13:  2.1170 -  2.0614  1237   143  0.87  19.26   0.98     0.97       4582.42|
| 14:  2.0614 -  2.0112   877    98  0.88  18.19   0.95     0.91       3495.56|
|alpha:            min =        0.91 max =            1.02 mean =         0.96|
|beta:             min =     3495.56 max =        13536.26 mean =      8466.59|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.99 mean =        16.91|
|phase err.(test): min =        0.00 max =           88.97 mean =        16.13|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1326   r_free= 0.1825   ksol= 0.32   Bsol= 69.94   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.78,0.31,0.47,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.294139                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1326   r_free= 0.1825   ksol= 0.32   Bsol= 69.94   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.78,0.31,0.47,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.294139                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1239 -  4.7989 0.99   1382  155 0.1045 0.1384      5.4531      5.6116|
|  2:  4.7989 -  3.8294 0.99   1338  145 0.0934 0.1201      5.5192      5.7072|
|  3:  3.8294 -  3.3514 0.99   1307  150 0.1194 0.1784      5.6019      5.9834|
|  4:  3.3514 -  3.0477 0.99   1302  141 0.1412 0.1867      5.5938       5.769|
|  5:  3.0477 -  2.8308 0.99   1284  142 0.1599 0.1813      5.4998      5.6202|
|  6:  2.8308 -  2.6648 0.98   1290  143 0.1508 0.2336      5.3799      5.6349|
|  7:  2.6648 -  2.5320 0.99   1271  143 0.1475 0.1973      5.3122      5.5067|
|  8:  2.5320 -  2.4222 0.98   1276  138 0.1420 0.1984      5.2378      5.5111|
|  9:  2.4222 -  2.3293 0.98   1282  145 0.1519 0.2081       5.202      5.4596|
| 10:  2.3293 -  2.2492 0.98   1237  138 0.1431 0.2068      5.1608      5.3739|
| 11:  2.2492 -  2.1791 0.99   1271  145 0.1434 0.2166      5.1171      5.4464|
| 12:  2.1791 -  2.1170 0.98   1276  133 0.1310 0.1903      5.0351      5.2685|
| 13:  2.1170 -  2.0614 0.97   1237  143 0.1463 0.2014      4.9652       5.183|
| 14:  2.0614 -  2.0112 0.68    877   98 0.1362 0.1965      4.8458      5.0964|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1239 -  4.7989  1382   155  0.93  10.51   0.96     0.93       8663.84|
|  2:  4.7989 -  3.8294  1338   145  0.94   9.43   1.00     0.99      10990.43|
|  3:  3.8294 -  3.3514  1307   150  0.92  13.52   1.02     1.02      13573.42|
|  4:  3.3514 -  3.0477  1302   141  0.90  16.15   1.01     0.98      13552.08|
|  5:  3.0477 -  2.8308  1284   142  0.87  19.15   1.00     0.98      11686.69|
|  6:  2.8308 -  2.6648  1290   143  0.88  18.94   0.98     0.94       9549.18|
|  7:  2.6648 -  2.5320  1271   143  0.88  18.53   0.99     0.96       8311.09|
|  8:  2.5320 -  2.4222  1276   138  0.89  17.91   0.99     0.95       7371.04|
|  9:  2.4222 -  2.3293  1282   145  0.87  19.31   0.99     0.94       6779.10|
| 10:  2.3293 -  2.2492  1237   138  0.87  19.42   0.99     0.94       6532.85|
| 11:  2.2492 -  2.1791  1271   145  0.87  19.89   0.98     0.92       6085.41|
| 12:  2.1791 -  2.1170  1276   133  0.88  18.39   0.99     0.97       5482.90|
| 13:  2.1170 -  2.0614  1237   143  0.87  19.25   0.98     0.96       4578.16|
| 14:  2.0614 -  2.0112   877    98  0.88  18.16   0.95     0.91       3482.19|
|alpha:            min =        0.91 max =            1.02 mean =         0.96|
|beta:             min =     3482.19 max =        13573.42 mean =      8484.21|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.98 mean =        16.93|
|phase err.(test): min =        0.00 max =           88.93 mean =        16.10|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.352)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.11    103.78  16.61    None  None   None       |
|    all(noH): 2823   0      2.11    103.78  16.61    None  None   None       |
|    Sol.    : 438    0      3.75    103.78  43.54    None  None   None       |
|    Mac.    : 2385   0      2.11    93.34   11.66    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:     2.107 -  12.274: 1683   |   5:    52.944 -  63.112:   80        |
|      1:    12.274 -  22.442:  595   |   6:    63.112 -  73.279:   57        |
|      2:    22.442 -  32.609:  159   |   7:    73.279 -  83.447:   31        |
|      3:    32.609 -  42.777:  115   |   8:    83.447 -  93.614:   11        |
|      4:    42.777 -  52.944:   90   |   9:    93.614 - 103.782:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 335         
Filter by distance & map next to the model:
   mapped sites are within: 0.332 - 5.036
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 329 from: 335
   mapped sites are within: 0.712 - 5.036

peak=    7.406 closest distance to " O   HOH Z 120 " =    1.623
peak=    6.934 closest distance to " CG2 VAL A 230 " =    1.284
peak=    6.289 closest distance to " O   HOH Z  57 " =    1.072
peak=    6.266 closest distance to " CG1 ILE A 234 " =    1.453
peak=    6.256 closest distance to " CG2 VAL A 296 " =    1.180
peak=    5.953 closest distance to " O   HOH Z 210 " =    1.535
peak=    5.890 closest distance to " CG  LEU A   5 " =    1.258
peak=    5.528 closest distance to " OD1 ASN A 301 " =    1.115
peak=    5.437 closest distance to " O   HOH Z 111 " =    2.161
peak=    5.383 closest distance to " O   GLN A  11 " =    1.005
peak=    5.012 closest distance to " O   HOH Z 422 " =    1.186
peak=    4.908 closest distance to " CB  VAL A 230 " =    1.272
peak=    4.896 closest distance to " CB  SER A  63 " =    1.283
peak=    4.854 closest distance to " O   HOH Z 412 " =    3.301
peak=    4.807 closest distance to " O   HOH Z 388 " =    1.249
peak=    4.805 closest distance to " O  BHOH Z 338 " =    1.110
peak=    4.692 closest distance to " O   HOH Z 425 " =    1.773
peak=    4.638 closest distance to " O   HOH Z 426 " =    1.231
peak=    4.589 closest distance to " O   HOH Z 431 " =    1.781
peak=    4.573 closest distance to " CG  PRO A  54 " =    1.243
peak=    4.557 closest distance to " O   HOH Z 433 " =    2.271
peak=    4.518 closest distance to " O   HOH Z 128 " =    1.613
peak=    4.513 closest distance to " O   HOH Z 395 " =    1.481
peak=    4.458 closest distance to " CG  PRO A 198 " =    1.239
peak=    4.457 closest distance to " OE1 GLN A  88 " =    0.951
peak=    4.440 closest distance to " O   HOH Z 404 " =    1.330
peak=    4.406 closest distance to " O   HOH Z 350 " =    1.282
peak=    4.406 closest distance to " O   HOH Z 209 " =    2.275
peak=    4.387 closest distance to " CB  GLN A 223 " =    1.402
peak=    4.378 closest distance to " CA  TYR A  30 " =    0.930
peak=    4.371 closest distance to " CG  LEU A 228 " =    1.337
peak=    4.369 closest distance to " O   HOH Z 102 " =    1.521
peak=    4.354 closest distance to " CA  ARG A 195 " =    1.164
peak=    4.341 closest distance to " CB  ARG A 275 " =    0.890
peak=    4.323 closest distance to " CG  PRO A 280 " =    0.948
peak=    4.318 closest distance to " O   HOH Z  48 " =    2.110
peak=    4.278 closest distance to " CB  VAL A 296 " =    1.096
peak=    4.261 closest distance to " CD2 LEU A 228 " =    1.192
peak=    4.245 closest distance to " O   HOH Z  54 " =    1.290
peak=    4.239 closest distance to " O   HOH Z 139 " =    1.245
peak=    4.236 closest distance to " O   HOH Z 234 " =    3.401
peak=    4.226 closest distance to " O   HOH Z 403 " =    1.918
peak=    4.216 closest distance to " O   HOH Z  49 " =    1.302
peak=    4.198 closest distance to " O   HOH Z  80 " =    2.120
peak=    4.168 closest distance to " CB  GLN A 183 " =    1.238
peak=    4.165 closest distance to " O   HOH Z 117 " =    1.168
peak=    4.158 closest distance to " CB  TRP A 179 " =    1.433
peak=    4.149 closest distance to " O   HOH Z 416 " =    1.304
peak=    4.110 closest distance to " O   HOH Z 394 " =    1.829
peak=    4.105 closest distance to " CD  LYS A 166 " =    1.589
peak=    4.091 closest distance to " N   SER A 164 " =    0.972
peak=    4.087 closest distance to " CG  PRO A 213 " =    1.280
peak=    4.077 closest distance to " O   HOH Z 176 " =    2.191
peak=    4.061 closest distance to " O   HOH Z 174 " =    1.509
peak=    4.032 closest distance to " O   HOH Z 149 " =    2.107
peak=    4.022 closest distance to " O   HOH Z 261 " =    2.211
peak=    4.020 closest distance to " CE  LYS A 119 " =    1.396
peak=    4.000 closest distance to " O   HOH Z 193 " =    1.536
peak=    3.999 closest distance to " O   HOH Z  67 " =    1.974
peak=    3.999 closest distance to " O   HOH Z 214 " =    1.471
peak=    3.990 closest distance to " CD2 TRP A 179 " =    2.511
peak=    3.990 closest distance to " NE2 HIS A 115 " =    1.084
peak=    3.987 closest distance to " O   HOH Z  95 " =    1.757
peak=    3.984 closest distance to " CB  SER A  62 " =    0.886
peak=    3.983 closest distance to " O   HOH Z 146 " =    1.697
peak=    3.982 closest distance to " CB  ASN A 285 " =    0.897
peak=    3.958 closest distance to " O   HOH Z  15 " =    2.404
peak=    3.949 closest distance to " O   HOH Z 130 " =    2.841
peak=    3.943 closest distance to " CG AARG A 275 " =    1.171
peak=    3.940 closest distance to " O   HOH Z  57 " =    2.483
peak=    3.931 closest distance to " CG2 THR A 221 " =    1.139
peak=    3.928 closest distance to " O   HOH Z  88 " =    3.356
peak=    3.926 closest distance to " O   HOH Z 389 " =    2.145
peak=    3.910 closest distance to " O   PRO A 198 " =    1.594
peak=    3.909 closest distance to " CD ALYS A 290 " =    1.115
peak=    3.903 closest distance to " CB  PRO A  54 " =    0.887
peak=    3.896 closest distance to " O   HOH Z  63 " =    2.120
peak=    3.894 closest distance to " CA  ARG A  66 " =    0.992
peak=    3.883 closest distance to " O   HOH Z 154 " =    1.538
peak=    3.881 closest distance to " O   HOH Z  40 " =    2.126
peak=    3.869 closest distance to " O   HOH Z 415 " =    1.728
peak=    3.868 closest distance to " O   ASP A 124 " =    1.417
peak=    3.865 closest distance to " O   HOH Z 406 " =    1.510
peak=    3.860 closest distance to " CB  TRP A 266 " =    1.014
peak=    3.858 closest distance to " CB  VAL A 296 " =    1.436
peak=    3.854 closest distance to " OE1 GLN A  11 " =    2.114
peak=    3.840 closest distance to " NH2 ARG A 156 " =    1.152
peak=    3.816 closest distance to " O   HOH Z 227 " =    1.745
peak=    3.813 closest distance to " O   ALA A 165 " =    1.361
peak=    3.808 closest distance to " O   HOH Z 247 " =    1.576
peak=    3.797 closest distance to " CB  MET A  40 " =    0.907
peak=    3.795 closest distance to " N   ALA A 256 " =    1.169
peak=    3.787 closest distance to " CD  ARG A 269 " =    0.929
peak=    3.786 closest distance to " O   HOH Z 418 " =    3.211
peak=    3.777 closest distance to " O   HOH Z 232 " =    2.188
peak=    3.759 closest distance to " O   HOH Z 124 " =    1.187
peak=    3.759 closest distance to " O   HOH Z  48 " =    1.941
peak=    3.757 closest distance to " O   HOH Z 377 " =    1.410
peak=    3.745 closest distance to " O   HOH Z 126 " =    1.550
peak=    3.744 closest distance to " O   HOH Z 418 " =    1.855
peak=    3.741 closest distance to " CB  ASN A 148 " =    1.428
peak=    3.735 closest distance to " N   TYR A  15 " =    0.913
peak=    3.719 closest distance to " O   HOH Z 393 " =    3.605
peak=    3.717 closest distance to " O   HOH Z 359 " =    1.456
peak=    3.710 closest distance to " NE2 GLN A  11 " =    1.016
peak=    3.704 closest distance to " O   HOH Z 248 " =    1.920
peak=    3.697 closest distance to " CA  ALA A 160 " =    0.981
peak=    3.695 closest distance to " CA  ALA A  51 " =    1.085
peak=    3.694 closest distance to " O   HOH Z 134 " =    2.282
peak=    3.693 closest distance to " CB  VAL A 202 " =    1.512
peak=    3.678 closest distance to " CG1BVAL A 121 " =    1.301
peak=    3.677 closest distance to " CG1 VAL A 153 " =    1.084
peak=    3.669 closest distance to " CG  GLN A  77 " =    0.919
peak=    3.664 closest distance to " O   HOH Z   4 " =    1.567
peak=    3.663 closest distance to " O   SER A  87 " =    2.399
peak=    3.655 closest distance to " N   ASP A 298 " =    1.096
peak=    3.651 closest distance to " O   HOH Z 155 " =    2.949
peak=    3.647 closest distance to " CA  VAL A  41 " =    0.865
peak=    3.645 closest distance to " CE3 TRP A  85 " =    1.406
peak=    3.644 closest distance to " CG1 ILE A 120 " =    1.057
peak=    3.638 closest distance to " ND2 ASN A 301 " =    0.924
peak=    3.632 closest distance to " NH1 ARG A  14 " =    1.228
peak=    3.628 closest distance to " OE1 GLU A   2 " =    1.607
peak=    3.623 closest distance to " CG1 ILE A  33 " =    1.194
peak=    3.615 closest distance to " O   HOH Z 146 " =    1.599
peak=    3.609 closest distance to " C   VAL A 265 " =    1.070
peak=    3.607 closest distance to " O   HOH Z 368 " =    4.185
peak=    3.599 closest distance to " O   HOH Z 369 " =    1.890
peak=    3.596 closest distance to " O   HOH Z 301 " =    2.209
peak=    3.593 closest distance to " O   HOH Z 130 " =    1.178
peak=    3.585 closest distance to " O   HOH Z 234 " =    1.844
peak=    3.568 closest distance to " CA  LEU A 282 " =    1.119
peak=    3.565 closest distance to " O   HOH Z 128 " =    2.123
peak=    3.564 closest distance to " CD2 TRP A 179 " =    1.308
peak=    3.563 closest distance to " O   ASP A 200 " =    1.619
peak=    3.563 closest distance to " N   ILE A  33 " =    1.008
peak=    3.563 closest distance to " ND1 HIS A  81 " =    1.489
peak=    3.562 closest distance to " CZ  PHE A 218 " =    1.106
peak=    3.561 closest distance to " CE1 TYR A 186 " =    1.391
peak=    3.559 closest distance to " O   HOH Z 126 " =    2.782
peak=    3.558 closest distance to " CB  ASN A 187 " =    1.076
peak=    3.556 closest distance to " CD  ARG A 159 " =    0.843
peak=    3.554 closest distance to " O   HOH Z 133 " =    2.147
peak=    3.551 closest distance to " CA  LEU A  83 " =    1.473
peak=    3.548 closest distance to " CB  SER A 141 " =    1.109
peak=    3.546 closest distance to " CZ3 TRP A  85 " =    0.911
peak=    3.544 closest distance to " O   HOH Z   5 " =    1.882
peak=    3.534 closest distance to " O   HOH Z 280 " =    2.799
peak=    3.527 closest distance to " CB  GLN A  88 " =    1.222
peak=    3.525 closest distance to " CA  GLY A 196 " =    0.935
peak=    3.510 closest distance to " CE1 HIS A 108 " =    1.163
peak=    3.508 closest distance to " O   HOH Z  47 " =    1.316
peak=    3.508 closest distance to " O   HOH Z 423 " =    1.735
peak=    3.505 closest distance to " CA  SER A  12 " =    1.456
peak=    3.501 closest distance to " O   HOH Z 184 " =    1.309
peak=    3.500 closest distance to " O   HOH Z 196 " =    2.065
peak=    3.498 closest distance to " CA  ALA A  21 " =    1.350
peak=    3.492 closest distance to " CA  ILE A 106 " =    0.799
peak=    3.492 closest distance to " CB  MET A 105 " =    1.280
peak=    3.490 closest distance to " O   HOH Z 139 " =    5.036
peak=    3.489 closest distance to " O   HOH Z 150 " =    1.967
peak=    3.488 closest distance to " CA  ALA A 295 " =    1.172
peak=    3.487 closest distance to " O   HOH Z 154 " =    2.341
peak=    3.475 closest distance to " CG  ARG A 138 " =    1.280
peak=    3.473 closest distance to " OD2 ASP A 298 " =    0.839
peak=    3.470 closest distance to " O   HOH Z 435 " =    1.839
peak=    3.468 closest distance to " CG  MET A 188 " =    0.802
peak=    3.460 closest distance to " O   HOH Z  85 " =    2.144
peak=    3.457 closest distance to " CB  ALA A 299 " =    1.048
peak=    3.455 closest distance to " CB  ASP A 140 " =    0.896
peak=    3.455 closest distance to " CD1 LEU A 222 " =    0.746
peak=    3.452 closest distance to " CA  MET A  40 " =    1.222
peak=    3.452 closest distance to " OE1 GLN A  73 " =    1.212
peak=    3.452 closest distance to " O   HOH Z  43 " =    1.739
peak=    3.451 closest distance to " CG2 ILE A 234 " =    1.049
peak=    3.443 closest distance to " O   HOH Z  99 " =    2.633
peak=    3.441 closest distance to " CB  GLU A 277 " =    3.870
peak=    3.441 closest distance to " CB  ALA A 100 " =    1.381
peak=    3.438 closest distance to " O   HOH Z 332 " =    1.638
peak=    3.431 closest distance to " O   HOH Z 344 " =    2.850
peak=    3.429 closest distance to " O   HOH Z 258 " =    2.567
peak=    3.425 closest distance to " O   HOH Z 417 " =    1.254
peak=    3.425 closest distance to " O   HOH Z 316 " =    3.164
peak=    3.418 closest distance to " O   HOH Z  38 " =    2.913
peak=    3.418 closest distance to " CD2 LEU A 297 " =    1.025
peak=    3.418 closest distance to " CA  THR A 246 " =    1.045
peak=    3.416 closest distance to " O   HOH Z 130 " =    2.173
peak=    3.415 closest distance to " O   GLY A  91 " =    1.177
peak=    3.413 closest distance to " CB  GLU A 128 " =    1.184
peak=    3.409 closest distance to " O   HOH Z 272 " =    1.991
peak=    3.398 closest distance to " CB AVAL A  41 " =    1.272
peak=    3.398 closest distance to " O   HOH Z 277 " =    2.670
peak=    3.398 closest distance to " CA  ALA A 291 " =    0.915
peak=    3.397 closest distance to " O   HOH Z 371 " =    3.217
peak=    3.394 closest distance to " O   HOH Z 265 " =    1.974
peak=    3.391 closest distance to " CB  ASP A 124 " =    0.782
peak=    3.390 closest distance to " O   HOH Z 285 " =    2.955
peak=    3.388 closest distance to " OG  SER A 245 " =    1.578
peak=    3.381 closest distance to " O   HOH Z   7 " =    0.891
peak=    3.379 closest distance to " O   HOH Z 387 " =    2.915
peak=    3.378 closest distance to " CB  VAL A 265 " =    1.323
peak=    3.375 closest distance to " OG1 THR A 294 " =    2.472
peak=    3.373 closest distance to " OE1 GLN A  58 " =    3.068
peak=    3.371 closest distance to " CB  PRO A 198 " =    0.967
peak=    3.370 closest distance to " O   HOH Z  44 " =    1.635
peak=    3.362 closest distance to " CG  PRO A 243 " =    1.329
peak=    3.360 closest distance to " O   HOH Z 185 " =    1.824
peak=    3.360 closest distance to " CA  GLY A  23 " =    0.820
peak=    3.359 closest distance to " OD2 ASP A 298 " =    3.402
peak=    3.351 closest distance to " N   TYR A 247 " =    1.353
peak=    3.350 closest distance to " O   HOH Z 256 " =    2.211
peak=    3.350 closest distance to " CG  GLN A  11 " =    1.060
peak=    3.345 closest distance to " CA  THR A 294 " =    1.625
peak=    3.344 closest distance to " O   HOH Z 346 " =    1.647
peak=    3.338 closest distance to " O   GLU A   2 " =    1.831
peak=    3.337 closest distance to " CD  PRO A  54 " =    1.117
peak=    3.337 closest distance to " O   HOH Z 374 " =    2.911
peak=    3.333 closest distance to " O   HOH Z 132 " =    2.599
peak=    3.329 closest distance to " SG ACYS A 201 " =    0.735
peak=    3.326 closest distance to " O   GLY A  57 " =    2.700
peak=    3.325 closest distance to " O   HOH Z 394 " =    4.128
peak=    3.324 closest distance to " CB  THR A  31 " =    1.363
peak=    3.321 closest distance to " CB  ARG A 190 " =    1.823
peak=    3.316 closest distance to " CA  ASN A 217 " =    1.271
peak=    3.315 closest distance to " CE BMET A  47 " =    1.530
peak=    3.309 closest distance to " O   ASP A 298 " =    0.823
peak=    3.309 closest distance to " O   HOH Z  90 " =    3.492
peak=    3.307 closest distance to " O   HOH Z  30 " =    1.401
peak=    3.299 closest distance to " CG2 THR A 220 " =    0.712
peak=    3.295 closest distance to " CA  ARG A 139 " =    1.555
peak=    3.295 closest distance to " CZ3 TRP A  92 " =    1.321
peak=    3.293 closest distance to " O   THR A 294 " =    1.817
peak=    3.291 closest distance to " CB  ASN A 142 " =    1.229
peak=    3.288 closest distance to " CB  ALA A   1 " =    1.400
peak=    3.287 closest distance to " CB  TYR A  30 " =    0.997
peak=    3.287 closest distance to " CZ3 TRP A 266 " =    1.127
peak=    3.285 closest distance to " CD1 LEU A  96 " =    0.804
peak=    3.285 closest distance to " O   HOH Z  95 " =    1.532
peak=    3.281 closest distance to " O   HOH Z 437 " =    2.367
peak=    3.279 closest distance to " CB  GLN A  89 " =    1.121
peak=    3.279 closest distance to " CD1 LEU A 101 " =    1.220
peak=    3.277 closest distance to " CB  ALA A 137 " =    1.306
peak=    3.270 closest distance to " CD  ARG A  36 " =    1.022
peak=    3.270 closest distance to " CA  ASP A 132 " =    1.190
peak=    3.269 closest distance to " O   HOH Z 403 " =    1.420
peak=    3.268 closest distance to " N   CYS A 260 " =    0.909
peak=    3.267 closest distance to " OG  SER A  62 " =    3.064
peak=    3.265 closest distance to " O   HOH Z  56 " =    1.797
peak=    3.261 closest distance to " CD  LYS A 289 " =    1.092
peak=    3.261 closest distance to " CB  SER A  26 " =    0.870
peak=    3.261 closest distance to " CA  ALA A 100 " =    1.183
peak=    3.257 closest distance to " NH1AARG A 145 " =    1.197
peak=    3.257 closest distance to " NZ  LYS A 117 " =    2.693
peak=    3.257 closest distance to " CB  MET A  47 " =    1.074
peak=    3.255 closest distance to " C   TYR A 214 " =    1.502
peak=    3.251 closest distance to " O   HOH Z 273 " =    2.956
peak=    3.250 closest distance to " CB  SER A 210 " =    1.156
peak=    3.248 closest distance to " CB  PHE A  16 " =    1.244
peak=    3.246 closest distance to " NZ  LYS A  76 " =    1.620
peak=    3.242 closest distance to " OD2 ASP A 171 " =    1.387
peak=    3.241 closest distance to " CG2 THR A  42 " =    0.859
peak=    3.240 closest distance to " O   HOH Z 370 " =    1.044
peak=    3.234 closest distance to " O   HOH Z  48 " =    2.879
peak=    3.232 closest distance to " O   HOH Z 176 " =    2.163
peak=    3.232 closest distance to " CA  VAL A 125 " =    1.148
peak=    3.230 closest distance to " CD  ARG A  56 " =    1.348
peak=    3.230 closest distance to " O   HOH Z 189 " =    3.404
peak=    3.229 closest distance to " CA  CYS A 254 " =    1.487
peak=    3.226 closest distance to " O   HOH Z 245 " =    1.348
peak=    3.224 closest distance to " C   GLY A  80 " =    1.112
peak=    3.224 closest distance to " CB  SER A  28 " =    1.137
peak=    3.220 closest distance to " O   HOH Z 162 " =    1.427
peak=    3.215 closest distance to " O   HOH Z 426 " =    3.338
peak=    3.210 closest distance to " O   HOH Z 155 " =    1.540
peak=    3.206 closest distance to " OD1 ASN A 217 " =    1.694
peak=    3.205 closest distance to " O   HOH Z 427 " =    3.145
peak=    3.204 closest distance to " C   ILE A 106 " =    1.820
peak=    3.204 closest distance to " O   HOH Z 271 " =    2.107
peak=    3.203 closest distance to " CA  ASP A 140 " =    1.276
peak=    3.201 closest distance to " O   HOH Z 358 " =    1.346
peak=    3.195 closest distance to " O   HOH Z  97 " =    1.981
peak=    3.193 closest distance to " O   HOH Z  78 " =    2.353
peak=    3.193 closest distance to " CG2 ILE A  20 " =    1.517
peak=    3.187 closest distance to " OG  SER A  62 " =    2.975
peak=    3.186 closest distance to " CA  TYR A 214 " =    1.384
peak=    3.183 closest distance to " N   VAL A 126 " =    1.670
peak=    3.180 closest distance to " CD ALYS A 290 " =    1.253
peak=    3.175 closest distance to " CA  GLN A  11 " =    1.274
peak=    3.172 closest distance to " O   HOH Z 281 " =    2.773
peak=    3.172 closest distance to " CG  GLU A  37 " =    0.915
peak=    3.166 closest distance to " NE2 GLN A 278 " =    2.455
peak=    3.165 closest distance to " CB  ALA A 248 " =    1.313
peak=    3.163 closest distance to " NH2 ARG A  79 " =    1.331
peak=    3.163 closest distance to " NH2AARG A 275 " =    3.481
peak=    3.161 closest distance to " CG1 ILE A  20 " =    1.274
peak=    3.157 closest distance to " CG1 VAL A 257 " =    0.988
peak=    3.149 closest distance to " CA  ASN A 176 " =    1.264
peak=    3.148 closest distance to " CG1 VAL A 174 " =    1.431
peak=    3.147 closest distance to " CA  CYS A 260 " =    1.023
peak=    3.145 closest distance to " O   HOH Z 383 " =    2.128
peak=    3.140 closest distance to " CG2 THR A  29 " =    1.553
peak=    3.137 closest distance to " O   HOH Z 200 " =    1.348
peak=    3.135 closest distance to " O   HOH Z 271 " =    1.219
peak=    3.132 closest distance to " O   HOH Z 124 " =    3.458
peak=    3.132 closest distance to " CA  SER A  87 " =    0.945
peak=    3.132 closest distance to " O   HOH Z 353 " =    3.142
peak=    3.130 closest distance to " CB  ALA A 291 " =    1.214
peak=    3.128 closest distance to " CB  ALA A  34 " =    0.823
peak=    3.127 closest distance to " CB  PHE A 204 " =    1.009
peak=    3.115 closest distance to " O   ALA A 292 " =    1.708
peak=    3.109 closest distance to " CB  ALA A  71 " =    1.180
peak=    3.108 closest distance to " O   HOH Z 148 " =    1.903
peak=    3.106 closest distance to " O   VAL A  72 " =    1.560
peak=    3.094 closest distance to " CB  GLU A  46 " =    0.954
peak=    3.090 closest distance to " O   HOH Z 294 " =    1.654
peak=    3.082 closest distance to " CA  ASP A 191 " =    0.801
peak=    3.079 closest distance to " CD  GLN A  73 " =    1.021
peak=    3.078 closest distance to " O   HOH Z 433 " =    3.754
peak=    3.071 closest distance to " OH  TYR A 116 " =    1.397
peak=    3.068 closest distance to " CA  ALA A 299 " =    0.954
peak=    3.059 closest distance to " O   HOH Z 193 " =    1.903
peak=    3.057 closest distance to " CD  ARG A  66 " =    2.959
peak=    3.055 closest distance to " CB  ALA A 256 " =    1.401
peak=    3.053 closest distance to " N   ALA A   1 " =    1.289
peak=    3.047 closest distance to " O   ASN A 284 " =    1.912
peak=    3.036 closest distance to " O   HOH Z 301 " =    1.617
peak=    3.035 closest distance to " N   PHE A 130 " =    1.244
peak=    3.031 closest distance to " N   ASP A 231 " =    1.090
peak=    3.009 closest distance to " CB  GLU A 152 " =    1.047

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 239         
Filter by distance & map next to the model:
   mapped sites are within: 0.534 - 5.101
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 236 from: 239
   mapped sites are within: 0.763 - 5.101

peak=   -4.598 closest distance to " CB  ALA A 291 " =    2.562
peak=   -4.572 closest distance to " CG2 VAL A 230 " =    0.957
peak=   -4.439 closest distance to " O   HOH Z 166 " =    1.499
peak=   -4.274 closest distance to " O   HOH Z 411 " =    5.101
peak=   -4.264 closest distance to " CD1 PHE A  59 " =    1.952
peak=   -4.228 closest distance to " O   HOH Z 400 " =    1.108
peak=   -4.209 closest distance to " OXT GLY A 302 " =    2.932
peak=   -4.189 closest distance to " CA  ASP A 298 " =    1.068
peak=   -4.177 closest distance to " CG1 VAL A 250 " =    2.602
peak=   -4.168 closest distance to " OD1 ASN A 301 " =    0.815
peak=   -4.065 closest distance to " CG2BVAL A  41 " =    2.536
peak=   -4.011 closest distance to " CA  TYR A  68 " =    2.841
peak=   -4.011 closest distance to " O   HOH Z  10 " =    1.759
peak=   -4.006 closest distance to " OD1 ASN A 148 " =    1.496
peak=   -4.000 closest distance to " CD  GLN A 223 " =    1.421
peak=   -3.995 closest distance to " O   HOH Z 407 " =    1.273
peak=   -3.987 closest distance to " CG  PRO A 243 " =    1.689
peak=   -3.978 closest distance to " CG  ARG A 269 " =    2.485
peak=   -3.967 closest distance to " CD  GLN A  58 " =    1.030
peak=   -3.964 closest distance to " O   HOH Z 184 " =    1.022
peak=   -3.949 closest distance to " O   HOH Z 155 " =    1.659
peak=   -3.947 closest distance to " O   SER A 276 " =    1.609
peak=   -3.909 closest distance to " C   ASN A 285 " =    2.493
peak=   -3.884 closest distance to " O   HOH Z 151 " =    1.214
peak=   -3.880 closest distance to " CA  SER A 164 " =    2.044
peak=   -3.867 closest distance to " CG1 VAL A 112 " =    2.482
peak=   -3.866 closest distance to " O   HOH Z 196 " =    2.116
peak=   -3.844 closest distance to " CD1 TYR A 247 " =    2.324
peak=   -3.823 closest distance to " OD2 ASP A 298 " =    0.965
peak=   -3.818 closest distance to " O   HOH Z  52 " =    1.994
peak=   -3.809 closest distance to " NH2 ARG A  66 " =    1.206
peak=   -3.785 closest distance to " CB  SER A 146 " =    2.105
peak=   -3.773 closest distance to " CG  GLN A  88 " =    0.963
peak=   -3.762 closest distance to " CB  ALA A 161 " =    2.651
peak=   -3.761 closest distance to " O   HOH Z 388 " =    1.754
peak=   -3.754 closest distance to " CD  ARG A  14 " =    3.209
peak=   -3.751 closest distance to " CA  GLY A 203 " =    2.372
peak=   -3.732 closest distance to " CG  ASP A 231 " =    0.829
peak=   -3.731 closest distance to " CG1 VAL A 197 " =    2.458
peak=   -3.731 closest distance to " O   SER A 135 " =    2.084
peak=   -3.717 closest distance to " CA  VAL A 197 " =    1.022
peak=   -3.713 closest distance to " O   PRO A 198 " =    1.273
peak=   -3.712 closest distance to " O   HOH Z 418 " =    1.432
peak=   -3.710 closest distance to " O   HOH Z  57 " =    0.884
peak=   -3.709 closest distance to " CB  LEU A 167 " =    2.172
peak=   -3.705 closest distance to " O   HOH Z 109 " =    3.438
peak=   -3.692 closest distance to " O   HOH Z 200 " =    1.344
peak=   -3.692 closest distance to " OH  TYR A 169 " =    0.900
peak=   -3.689 closest distance to " CA  SER A 276 " =    1.474
peak=   -3.684 closest distance to " OG BSER A 210 " =    1.192
peak=   -3.684 closest distance to " CD2 PHE A  61 " =    2.048
peak=   -3.652 closest distance to " O   HOH Z 351 " =    1.726
peak=   -3.651 closest distance to " CG1 VAL A 112 " =    2.667
peak=   -3.641 closest distance to " O   HOH Z 231 " =    1.715
peak=   -3.640 closest distance to " CG2 THR A 182 " =    2.389
peak=   -3.640 closest distance to " O   HOH Z 109 " =    3.418
peak=   -3.633 closest distance to " N   SER A 134 " =    1.235
peak=   -3.629 closest distance to " CZ  ARG A 259 " =    0.928
peak=   -3.624 closest distance to " O   HOH Z 275 " =    1.589
peak=   -3.624 closest distance to " CG2 ILE A  49 " =    2.634
peak=   -3.624 closest distance to " O   HOH Z 174 " =    1.799
peak=   -3.622 closest distance to " O   HOH Z 103 " =    2.040
peak=   -3.620 closest distance to " O   HOH Z  37 " =    1.323
peak=   -3.612 closest distance to " N   ALA A 226 " =    2.157
peak=   -3.606 closest distance to " O   SER A 206 " =    1.199
peak=   -3.605 closest distance to " O   HOH Z  19 " =    2.294
peak=   -3.602 closest distance to " O   HOH Z  60 " =    1.739
peak=   -3.583 closest distance to " O   HOH Z 252 " =    4.077
peak=   -3.577 closest distance to " OG  SER A  26 " =    1.253
peak=   -3.561 closest distance to " C   ALA A 158 " =    1.321
peak=   -3.559 closest distance to " O   HOH Z 183 " =    1.499
peak=   -3.554 closest distance to " O   SER A 271 " =    2.184
peak=   -3.552 closest distance to " O   HOH Z 423 " =    1.254
peak=   -3.539 closest distance to " N   SER A   3 " =    2.507
peak=   -3.534 closest distance to " CD2 PHE A  59 " =    2.408
peak=   -3.530 closest distance to " CD  GLN A  58 " =    1.161
peak=   -3.524 closest distance to " O   HOH Z  73 " =    2.093
peak=   -3.523 closest distance to " O   HOH Z 265 " =    1.268
peak=   -3.520 closest distance to " N   THR A 235 " =    1.250
peak=   -3.516 closest distance to " ND2 ASN A  45 " =    1.167
peak=   -3.512 closest distance to " O   HOH Z   7 " =    1.369
peak=   -3.510 closest distance to " CE3 TRP A 150 " =    2.366
peak=   -3.507 closest distance to " O   HOH Z 231 " =    2.148
peak=   -3.493 closest distance to " O   HOH Z 150 " =    1.778
peak=   -3.492 closest distance to " CB  ALA A  10 " =    2.106
peak=   -3.480 closest distance to " O   HOH Z 244 " =    1.977
peak=   -3.479 closest distance to " O   HOH Z 401 " =    1.555
peak=   -3.478 closest distance to " O   HOH Z 113 " =    2.335
peak=   -3.475 closest distance to " CA  ASN A 127 " =    0.992
peak=   -3.467 closest distance to " CG  TRP A 266 " =    1.988
peak=   -3.460 closest distance to " CE  MET A 105 " =    2.161
peak=   -3.453 closest distance to " O   HOH Z 285 " =    1.443
peak=   -3.445 closest distance to " O   HOH Z 216 " =    2.021
peak=   -3.443 closest distance to " CD  PRO A 243 " =    1.841
peak=   -3.438 closest distance to " CG  ARG A 259 " =    2.524
peak=   -3.438 closest distance to " OG  SER A  97 " =    2.320
peak=   -3.437 closest distance to " O   ALA A  34 " =    2.507
peak=   -3.436 closest distance to " O   HOH Z 290 " =    1.164
peak=   -3.432 closest distance to " O   HOH Z  64 " =    1.741
peak=   -3.430 closest distance to " O   HOH Z 132 " =    1.546
peak=   -3.428 closest distance to " O   SER A  95 " =    2.104
peak=   -3.424 closest distance to " O   THR A  18 " =    1.568
peak=   -3.421 closest distance to " O   HOH Z 198 " =    1.473
peak=   -3.416 closest distance to " O   SER A 164 " =    1.919
peak=   -3.415 closest distance to " O   HOH Z  49 " =    0.763
peak=   -3.414 closest distance to " CE2 TYR A  30 " =    2.725
peak=   -3.414 closest distance to " CB  ALA A 291 " =    2.346
peak=   -3.402 closest distance to " O   HOH Z 384 " =    1.786
peak=   -3.398 closest distance to " O   HOH Z  39 " =    2.357
peak=   -3.390 closest distance to " O   HOH Z 422 " =    1.148
peak=   -3.388 closest distance to " CD  GLN A 223 " =    0.930
peak=   -3.385 closest distance to " CD1 LEU A  25 " =    2.505
peak=   -3.381 closest distance to " O   HOH Z 238 " =    1.050
peak=   -3.381 closest distance to " O   HOH Z 108 " =    1.956
peak=   -3.381 closest distance to " CB  PRO A 243 " =    2.859
peak=   -3.380 closest distance to " O  BHOH Z 338 " =    1.265
peak=   -3.379 closest distance to " N   ALA A   1 " =    2.609
peak=   -3.379 closest distance to " CE  LYS A 119 " =    1.918
peak=   -3.373 closest distance to " O   HOH Z  33 " =    1.753
peak=   -3.370 closest distance to " CG  LEU A   5 " =    1.377
peak=   -3.369 closest distance to " O   HOH Z 118 " =    1.670
peak=   -3.369 closest distance to " OE1 GLN A  88 " =    1.187
peak=   -3.369 closest distance to " O   GLN A  11 " =    1.007
peak=   -3.369 closest distance to " O   HOH Z 414 " =    1.928
peak=   -3.365 closest distance to " CD2 HIS A 115 " =    1.032
peak=   -3.362 closest distance to " N   ARG A 275 " =    1.139
peak=   -3.355 closest distance to " C   THR A 279 " =    1.169
peak=   -3.353 closest distance to " CB  ALA A 248 " =    2.248
peak=   -3.352 closest distance to " O   HOH Z 311 " =    3.437
peak=   -3.352 closest distance to " C   TRP A 274 " =    1.168
peak=   -3.347 closest distance to " O   HOH Z   6 " =    1.916
peak=   -3.347 closest distance to " OD1 ASP A 298 " =    2.362
peak=   -3.342 closest distance to " O   ALA A  34 " =    2.063
peak=   -3.339 closest distance to " NH1 ARG A 195 " =    0.996
peak=   -3.337 closest distance to " CD  GLN A  73 " =    0.774
peak=   -3.335 closest distance to " OG  SER A  87 " =    1.740
peak=   -3.333 closest distance to " CB  ALA A 291 " =    2.436
peak=   -3.332 closest distance to " O   HOH Z  91 " =    2.086
peak=   -3.326 closest distance to " CB  GLU A 277 " =    1.362
peak=   -3.324 closest distance to " CE  MET A 105 " =    2.251
peak=   -3.323 closest distance to " N   ASP A 272 " =    1.207
peak=   -3.323 closest distance to " O   ALA A 256 " =    1.769
peak=   -3.315 closest distance to " O   HOH Z 234 " =    4.006
peak=   -3.311 closest distance to " O   HOH Z 250 " =    1.595
peak=   -3.308 closest distance to " CG  GLU A   2 " =    1.566
peak=   -3.308 closest distance to " O   ASP A 298 " =    1.630
peak=   -3.308 closest distance to " N   ILE A 120 " =    1.131
peak=   -3.307 closest distance to " O   HOH Z 171 " =    2.395
peak=   -3.306 closest distance to " O   LYS A 117 " =    1.826
peak=   -3.303 closest distance to " OG1 THR A  82 " =    1.638
peak=   -3.300 closest distance to " O   HOH Z 301 " =    2.502
peak=   -3.299 closest distance to " O   HOH Z 120 " =    1.079
peak=   -3.296 closest distance to " O   HOH Z 368 " =    2.026
peak=   -3.296 closest distance to " CG  ASP A  50 " =    2.254
peak=   -3.295 closest distance to " O   HOH Z 137 " =    1.504
peak=   -3.294 closest distance to " O   MET A  40 " =    2.851
peak=   -3.293 closest distance to " CB  ALA A 100 " =    1.826
peak=   -3.285 closest distance to " CD  PRO A 213 " =    2.256
peak=   -3.283 closest distance to " OE2 GLU A 277 " =    2.924
peak=   -3.279 closest distance to " O   HOH Z 105 " =    2.078
peak=   -3.276 closest distance to " O   HOH Z 288 " =    1.246
peak=   -3.273 closest distance to " CG2 VAL A 296 " =    0.884
peak=   -3.272 closest distance to " O   HOH Z 396 " =    1.725
peak=   -3.271 closest distance to " O   HOH Z  54 " =    1.312
peak=   -3.261 closest distance to " ND2 ASN A  60 " =    1.868
peak=   -3.260 closest distance to " CA  GLY A 229 " =    2.410
peak=   -3.259 closest distance to " O   VAL A 121 " =    0.892
peak=   -3.258 closest distance to " O   ASP A 200 " =    1.125
peak=   -3.258 closest distance to " CB  TRP A  85 " =    2.621
peak=   -3.252 closest distance to " N   VAL A 230 " =    1.009
peak=   -3.251 closest distance to " O   HOH Z 434 " =    4.630
peak=   -3.250 closest distance to " O   HOH Z 165 " =    1.857
peak=   -3.247 closest distance to " O   GLY A  80 " =    2.439
peak=   -3.242 closest distance to " CG  ARG A 219 " =    2.377
peak=   -3.239 closest distance to " O   HOH Z 126 " =    1.835
peak=   -3.235 closest distance to " N   THR A 264 " =    1.415
peak=   -3.232 closest distance to " O   HOH Z 252 " =    1.431
peak=   -3.232 closest distance to " O   HOH Z 423 " =    2.569
peak=   -3.230 closest distance to " O   HOH Z 185 " =    2.458
peak=   -3.226 closest distance to " O   HOH Z 150 " =    1.689
peak=   -3.225 closest distance to " CD1 LEU A 228 " =    2.370
peak=   -3.220 closest distance to " O   HOH Z 136 " =    1.202
peak=   -3.219 closest distance to " O   TRP A  92 " =    2.065
peak=   -3.216 closest distance to " CG2 VAL A 189 " =    2.233
peak=   -3.216 closest distance to " CE2 PHE A  61 " =    2.524
peak=   -3.213 closest distance to " CB  MET A 188 " =    1.721
peak=   -3.212 closest distance to " CG  GLN A  11 " =    1.537
peak=   -3.211 closest distance to " CG  MET A 105 " =    0.890
peak=   -3.211 closest distance to " O   HOH Z 189 " =    1.849
peak=   -3.207 closest distance to " O   VAL A 125 " =    2.184
peak=   -3.207 closest distance to " OE2 GLU A 128 " =    1.837
peak=   -3.205 closest distance to " O   HOH Z 323 " =    1.086
peak=   -3.203 closest distance to " O   HOH Z 402 " =    1.321
peak=   -3.201 closest distance to " O   HOH Z  94 " =    2.418
peak=   -3.197 closest distance to " O   ASN A 187 " =    1.684
peak=   -3.196 closest distance to " CB  ALA A 131 " =    2.396
peak=   -3.196 closest distance to " O   HOH Z 435 " =    1.385
peak=   -3.193 closest distance to " O   HOH Z 120 " =    1.683
peak=   -3.193 closest distance to " NE2 GLN A  58 " =    4.212
peak=   -3.191 closest distance to " CD1 ILE A 151 " =    2.322
peak=   -3.191 closest distance to " CG2 VAL A 232 " =    2.137
peak=   -3.185 closest distance to " OG1 THR A   4 " =    1.831
peak=   -3.183 closest distance to " O   HOH Z 259 " =    1.622
peak=   -3.176 closest distance to " O   ALA A   1 " =    2.145
peak=   -3.166 closest distance to " O   TYR A  15 " =    1.702
peak=   -3.158 closest distance to " CD  ARG A 156 " =    2.210
peak=   -3.156 closest distance to " N   ASP A 286 " =    1.249
peak=   -3.154 closest distance to " O   VAL A 174 " =    1.916
peak=   -3.153 closest distance to " O   HOH Z 157 " =    3.662
peak=   -3.152 closest distance to " O   HOH Z  43 " =    1.634
peak=   -3.147 closest distance to " CG  MET A  93 " =    2.515
peak=   -3.145 closest distance to " CD2 PHE A 225 " =    1.197
peak=   -3.145 closest distance to " O   HOH Z 292 " =    4.580
peak=   -3.138 closest distance to " CG2 VAL A 230 " =    2.460
peak=   -3.134 closest distance to " N   ALA A  43 " =    2.755
peak=   -3.132 closest distance to " O   HOH Z 246 " =    1.405
peak=   -3.127 closest distance to " O   ASP A 298 " =    0.959
peak=   -3.120 closest distance to " OD1 ASN A 173 " =    1.350
peak=   -3.120 closest distance to " O   HOH Z 133 " =    1.695
peak=   -3.117 closest distance to " NH2 ARG A 159 " =    2.415
peak=   -3.115 closest distance to " CZ2 TRP A 179 " =    2.013
peak=   -3.109 closest distance to " O   HOH Z 124 " =    1.658
peak=   -3.104 closest distance to " NE  ARG A  66 " =    4.663
peak=   -3.094 closest distance to " CA  GLY A 241 " =    3.372
peak=   -3.087 closest distance to " O   HOH Z 134 " =    1.946
peak=   -3.085 closest distance to " CG  ARG A 259 " =    1.447
peak=   -3.085 closest distance to " O   MET A  47 " =    2.400
peak=   -3.081 closest distance to " O   ASN A 301 " =    1.014
peak=   -3.078 closest distance to " CB  HIS A  86 " =    2.498
peak=   -3.067 closest distance to " O   HOH Z 350 " =    1.048
peak=   -3.058 closest distance to " CB  PHE A 130 " =    1.204
peak=   -3.058 closest distance to " O   HOH Z  93 " =    2.420
peak=   -3.053 closest distance to " O   HOH Z 377 " =    0.942
peak=   -3.043 closest distance to " CA  LYS A 166 " =    2.220
peak=   -3.014 closest distance to " O   HOH Z 150 " =    1.907
peak=   -3.002 closest distance to " O   HOH Z  37 " =    0.804

================= 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    :  0.4971 0.4796   6.298603e+00   6.277042e+00
   1_bss:  0.4911 0.4716   6.294146e+00   6.271655e+00
   1_xyz:  0.4212 0.4294   6.218967e+00   6.226516e+00
   1_adp:  0.3780 0.4177   6.152101e+00   6.211286e+00
   1_occ:  0.3772 0.4162   6.151108e+00   6.210963e+00
   2_bss:  0.3753 0.4113   6.152449e+00   6.210632e+00
   2_xyz:  0.3065 0.3719   6.004347e+00   6.130440e+00
   2_adp:  0.2925 0.3573   5.974476e+00   6.106753e+00
   2_occ:  0.2922 0.3574   5.974189e+00   6.107296e+00
   3_bss:  0.2918 0.3566   5.974851e+00   6.107825e+00
   3_xyz:  0.2354 0.2857   5.777722e+00   5.926444e+00
   3_adp:  0.2160 0.2652   5.711112e+00   5.868517e+00
   3_occ:  0.2159 0.2652   5.710774e+00   5.868747e+00
   4_bss:  0.2154 0.2646   5.710216e+00   5.866887e+00
   4_xyz:  0.1743 0.2186   5.515922e+00   5.703829e+00
   4_adp:  0.1618 0.2099   5.464536e+00   5.668524e+00
   4_occ:  0.1617 0.2100   5.464429e+00   5.668693e+00
   5_bss:  0.1618 0.2112   5.465408e+00   5.670757e+00
   5_xyz:  0.1377 0.1852   5.323958e+00   5.549119e+00
   5_adp:  0.1326 0.1819   5.293119e+00   5.524073e+00
   5_occ:  0.1324 0.1819   5.292909e+00   5.524554e+00
   5_bss:  0.1326 0.1825   5.294139e+00   5.525486e+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:  0.300  20.000   6.282  12.056   7.343   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.282  12.056   7.343   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.282  12.056   7.343   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.282  12.056   7.343   0.000   0.000   0.000
   2_bss:  0.315  50.001   3.197   7.777   4.483   0.000   0.000   0.000
   2_xyz:  0.315  50.001   3.197   7.777   4.483   0.000   0.000   0.000
   2_adp:  0.315  50.001   3.197   7.777   4.483   0.000   0.000   0.000
   2_occ:  0.315  50.001   3.197   7.777   4.483   0.000   0.000   0.000
   3_bss:  0.308  50.001   2.438   5.176   3.302   0.000   0.000   0.000
   3_xyz:  0.308  50.001   2.438   5.176   3.302   0.000   0.000   0.000
   3_adp:  0.308  50.001   2.438   5.176   3.302   0.000   0.000   0.000
   3_occ:  0.308  50.001   2.438   5.176   3.302   0.000   0.000   0.000
   4_bss:  0.312  50.001   1.456   3.449   2.456   0.000   0.000   0.000
   4_xyz:  0.312  50.001   1.456   3.449   2.456   0.000   0.000   0.000
   4_adp:  0.312  50.001   1.456   3.449   2.456   0.000   0.000   0.000
   4_occ:  0.312  50.001   1.456   3.449   2.456   0.000   0.000   0.000
   5_bss:  0.328  70.481   1.304   2.692   2.500   0.000   0.000   0.000
   5_xyz:  0.328  70.481   1.304   2.692   2.500   0.000   0.000   0.000
   5_adp:  0.328  70.481   1.304   2.692   2.500   0.000   0.000   0.000
   5_occ:  0.328  70.481   1.304   2.692   2.500   0.000   0.000   0.000
   5_bss:  0.325  69.935  -0.776   0.307   0.468   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  59.296 0.4031  0.4571    71967.982
   1_bss:  58.746 0.4091  0.5923    70071.404
   1_xyz:  50.644 0.5117  0.7244    55457.345
   1_adp:  47.580 0.5504  0.8392    51180.547
   1_occ:  47.489 0.5516  0.8394    51035.381
   2_bss:  47.177 0.5553  0.7547    50523.052
   2_xyz:  41.459 0.6241  0.8496    39517.550
   2_adp:  39.385 0.6494  0.8699    36399.071
   2_occ:  39.401 0.6492  0.8689    36427.743
   3_bss:  39.277 0.6507  0.8279    36252.202
   3_xyz:  29.265 0.7658  0.9428    21708.510
   3_adp:  26.836 0.7927  0.9589    18921.569
   3_occ:  26.829 0.7928  0.9590    18932.200
   4_bss:  26.713 0.7939  0.9209    18778.548
   4_xyz:  21.365 0.8485  0.9567    12358.587
   4_adp:  20.343 0.8587  0.9527    11421.508
   4_occ:  20.346 0.8588  0.9528    11435.769
   5_bss:  20.389 0.8584  0.9435    11499.581
   5_xyz:  17.470 0.8854  0.9623     8821.082
   5_adp:  16.817 0.8915  0.9602     8453.406
   5_occ:  16.832 0.8914  0.9598     8465.863
   5_bss:  16.850 0.8912  0.9573     8483.473
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4558e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4558e+01
   1_xyz:   1.705  0.013  0.108 18.100  0.007  4.125   1.4544e-01
   1_adp:   1.705  0.013  0.108 18.100  0.007  4.125   1.4544e-01
   1_occ:   1.705  0.013  0.108 18.100  0.007  4.125   1.4544e-01
   2_bss:   1.705  0.013  0.108 18.100  0.007  4.125   1.4544e-01
   2_xyz:   1.526  0.014  0.098 17.516  0.006  4.115   1.4197e-01
   2_adp:   1.526  0.014  0.098 17.516  0.006  4.115   1.4197e-01
   2_occ:   1.526  0.014  0.098 17.516  0.006  4.115   1.4197e-01
   3_bss:   1.526  0.014  0.098 17.516  0.006  4.115   1.4197e-01
   3_xyz:   1.214  0.009  0.084 15.620  0.005  4.115   8.3770e-02
   3_adp:   1.214  0.009  0.084 15.620  0.005  4.115   8.3770e-02
   3_occ:   1.214  0.009  0.084 15.620  0.005  4.115   8.3770e-02
   4_bss:   1.214  0.009  0.084 15.620  0.005  4.115   8.3770e-02
   4_xyz:   1.089  0.008  0.079 15.652  0.004  4.131   7.2370e-02
   4_adp:   1.089  0.008  0.079 15.652  0.004  4.131   7.2370e-02
   4_occ:   1.089  0.008  0.079 15.652  0.004  4.131   7.2370e-02
   5_bss:   1.089  0.008  0.079 15.652  0.004  4.131   7.2370e-02
   5_xyz:   1.145  0.010  0.087 15.529  0.004  4.117   7.7930e-02
   5_adp:   1.145  0.010  0.087 15.529  0.004  4.117   7.7930e-02
   5_occ:   1.145  0.010  0.087 15.529  0.004  4.117   7.7930e-02
   5_bss:   1.145  0.010  0.087 15.529  0.004  4.117   7.7930e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0730e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0730e+00
   1_xyz:  14.941  0.119  0.464 88.284  0.041  2.168   1.0365e-01
   1_adp:  14.941  0.119  0.464 88.284  0.041  2.168   1.0365e-01
   1_occ:  14.941  0.119  0.464 88.284  0.041  2.168   1.0365e-01
   2_bss:  14.941  0.119  0.464 88.284  0.041  2.168   1.0365e-01
   2_xyz:  10.192  0.190  0.304 89.855  0.068  1.913   1.2076e-01
   2_adp:  10.192  0.190  0.304 89.855  0.068  1.913   1.2076e-01
   2_occ:  10.192  0.190  0.304 89.855  0.068  1.913   1.2076e-01
   3_bss:  10.192  0.190  0.304 89.855  0.068  1.913   1.2076e-01
   3_xyz:   7.127  0.046  0.311 86.658  0.043  2.185   6.7392e-02
   3_adp:   7.127  0.046  0.311 86.658  0.043  2.185   6.7392e-02
   3_occ:   7.127  0.046  0.311 86.658  0.043  2.185   6.7392e-02
   4_bss:   7.127  0.046  0.311 86.658  0.043  2.185   6.7392e-02
   4_xyz:   7.609  0.049  0.269 86.979  0.045  2.225   8.4602e-02
   4_adp:   7.609  0.049  0.269 86.979  0.045  2.225   8.4602e-02
   4_occ:   7.609  0.049  0.269 86.979  0.045  2.225   8.4602e-02
   5_bss:   7.609  0.049  0.269 86.979  0.045  2.225   8.4602e-02
   5_xyz:   7.616  0.053  0.557 84.426  0.033  2.147   6.6669e-02
   5_adp:   7.616  0.053  0.557 84.426  0.033  2.147   6.6669e-02
   5_occ:   7.616  0.053  0.557 84.426  0.033  2.147   6.6669e-02
   5_bss:   7.616  0.053  0.557 84.426  0.033  2.147   6.6669e-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: 122.25   0.00  15.17  76.96   0.00  12.97 122.25   0.00  27.17
   1_occ: 122.25   0.00  15.17  76.96   0.00  12.97 122.25   0.00  27.17
   2_bss: 122.25   0.00  15.17  76.96   0.00  12.97 122.25   0.00  27.17
   2_xyz: 122.25   0.00  15.17  76.96   0.00  12.97 122.25   0.00  27.17
   2_adp: 114.32   0.00  13.77  66.06   0.00  11.08 114.32   0.00  28.42
   2_occ: 114.32   0.00  13.77  66.06   0.00  11.08 114.32   0.00  28.42
   3_bss: 114.32   0.00  13.77  66.06   0.00  11.08 114.32   0.00  28.42
   3_xyz: 114.32   0.00  13.77  66.06   0.00  11.08 114.32   0.00  28.42
   3_adp: 106.29   0.00  13.92  67.29   0.00  10.27 106.29   0.00  33.76
   3_occ: 106.29   0.00  13.92  67.29   0.00  10.27 106.29   0.00  33.76
   4_bss: 106.29   0.00  13.92  67.29   0.00  10.27 106.29   0.00  33.76
   4_xyz: 106.29   0.00  13.92  67.29   0.00  10.27 106.29   0.00  33.76
   4_adp:  95.49   0.00  14.60  81.85   0.00   9.91  95.49   1.21  40.11
   4_occ:  95.49   0.00  14.60  81.85   0.00   9.91  95.49   1.21  40.11
   5_bss:  95.49   0.00  14.60  81.85   0.00   9.91  95.49   1.21  40.11
   5_xyz:  95.49   0.00  14.60  81.85   0.00   9.91  95.49   1.21  40.11
   5_adp: 101.68   0.00  14.50  91.23   0.00   9.55 101.68   1.64  41.44
   5_occ: 101.68   0.00  14.50  91.23   0.00   9.55 101.68   1.64  41.44
   5_bss: 103.78   2.11  16.61  93.34   2.11  11.66 103.78   3.75  43.54
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.108    0.021    0.410
   1_adp:    1.108    0.021    0.410
   1_occ:    1.108    0.021    0.410
   2_bss:    1.108    0.021    0.410
   2_xyz:    1.670    0.056    0.631
   2_adp:    1.670    0.056    0.631
   2_occ:    1.670    0.056    0.631
   3_bss:    1.670    0.056    0.631
   3_xyz:    1.733    0.029    0.739
   3_adp:    1.733    0.029    0.739
   3_occ:    1.733    0.029    0.739
   4_bss:    1.733    0.029    0.739
   4_xyz:    1.943    0.028    0.829
   4_adp:    1.943    0.028    0.829
   4_occ:    1.943    0.028    0.829
   5_bss:    1.943    0.028    0.829
   5_xyz:    2.073    0.052    0.878
   5_adp:    2.073    0.052    0.878
   5_occ:    2.073    0.052    0.878
   5_bss:    2.073    0.052    0.878
------------------------------------------------------------------------

CPU time actual refinement: 324.38


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/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_963/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_963/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 324.23 
  Macro-tasks:
    bulk solvent and scale       = 41.44  
    individual site refinement   = 130.67 
    weights calculation          = 32.39  
    collect and process          = 6.35   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 210.97 
  Micro-tasks:
    mask                            = 2.96   
    f_calc                          = 98.49  
    alpha_beta                      = 8.32   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 107.68 
    fmodel                         = 7.29   
    r_factors                      = 0.23   
    phase_errors                   = 10.01  
    foms                           = 0.28   
    TOTAL for micro-tasks          = 236.41 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.651 micro seconds
Total CPU time: 5.64 minutes
from_scatterers_fft:    620 calls, 98.23 s
gradients_fft:          564 calls, 95.10 s

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

# Date 2008-01-16 Time 02:51:01 PST -0800 (1200480661.79 s)
Start R-work = 0.4971, R-free = 0.4796 (no bulk solvent and anisotropic scale)
Final R-work = 0.1478, R-free = 0.1977 (no bulk solvent and anisotropic scale)

Start R-work = 0.4911, R-free = 0.4716
Final R-work = 0.1326, R-free = 0.1825