# Date 2008-01-16 Time 03:03:22 PST -0800 (1200481402.50 s)
#phil __OFF__

Command line arguments: "../1088.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 16836
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1088

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.3037, 48.1033, 88.5498, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 2.0306
Completeness in resolution range: 0.968362
Completeness with d_max=infinity: 0.965308

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2591
                             d_min =   2.0306

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 2.0306
Completeness in resolution range: 0.968362
Completeness with d_max=infinity: 0.965308

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2595 -  4.3443 [2129/2156]  1915   214  10.1%
  bin  2:  4.3443 -  3.4614 [2037/2053]  1834   203  10.0%
  bin  3:  3.4614 -  3.0278 [2025/2044]  1823   202  10.0%
  bin  4:  3.0278 -  2.7527 [1988/2018]  1786   202  10.2%
  bin  5:  2.7527 -  2.5564 [1986/2005]  1789   197   9.9%
  bin  6:  2.5564 -  2.4063 [1975/2000]  1780   195   9.9%
  bin  7:  2.4063 -  2.2862 [1968/2001]  1774   194   9.9%
  bin  8:  2.2862 -  2.1870 [1941/1972]  1743   198  10.2%
  bin  9:  2.1870 -  2.1030 [1946/1988]  1751   195  10.0%
  bin 10:  2.1030 -  2.0306 [1594/1992]  1435   159  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.70 -     2.34: 10
        2.34 -     2.98: 1759
        2.98 -     3.62: 4435
        3.62 -     4.26: 8874
        4.26 -     4.90: 12384
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.701 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.868 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.992 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  2.040 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 27457 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_1088/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/model_refine_001.geo

CPU time processing inputs: 8.91


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 48.10325 88.54975 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5301   r_free= 0.5211   ksol= 0.00   Bsol= 0.00   scale= 0.734    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.05 A                  |
| x-ray target function (ml) for work reflections: 6.316363                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8451 0.99   1383  153 0.4432 0.4403      6.6728       6.652|
|  2:  4.8451 -  3.8663 0.99   1318  150 0.4858 0.5219      6.9128       7.002|
|  3:  3.8663 -  3.3836 0.99   1313  144 0.5206 0.4727      6.7733      6.7319|
|  4:  3.3836 -  3.0770 0.99   1294  139 0.5289 0.4880      6.5945      6.5136|
|  5:  3.0770 -  2.8580 0.99   1281  143 0.5528 0.5034      6.4109      6.4405|
|  6:  2.8580 -  2.6905 0.99   1277  145 0.5497 0.5664      6.3118      6.2227|
|  7:  2.6905 -  2.5564 0.99   1281  144 0.5569 0.4893      6.2688      6.1973|
|  8:  2.5564 -  2.4456 0.98   1276  138 0.5542 0.5090      6.2037      6.1884|
|  9:  2.4456 -  2.3518 0.98   1250  141 0.5499 0.6625      6.1227      6.1778|
| 10:  2.3518 -  2.2709 0.99   1267  139 0.5747 0.5789      6.1373      6.1373|
| 11:  2.2709 -  2.2001 0.99   1266  143 0.5562 0.5554      6.0488      6.1109|
| 12:  2.2001 -  2.1374 0.97   1242  134 0.5563 0.5328       5.989      6.0348|
| 13:  2.1374 -  2.0813 0.99   1280  143 0.5534 0.5091      5.9039      5.8629|
| 14:  2.0813 -  2.0306 0.72    902  103 0.5614 0.5761      5.8647      5.7721|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8451  1383   153  0.61  42.06   0.76     0.64     100809.55|
|  2:  4.8451 -  3.8663  1318   150  0.59  44.29   0.81     0.64     150053.99|
|  3:  3.8663 -  3.3836  1313   144  0.48  53.68   0.75     0.58     155484.72|
|  4:  3.3836 -  3.0770  1294   139  0.36  62.55   0.74     0.44     134224.34|
|  5:  3.0770 -  2.8580  1281   143  0.29  67.89   0.68     0.35      99258.62|
|  6:  2.8580 -  2.6905  1277   145  0.27  69.71   0.67     0.30      83756.65|
|  7:  2.6905 -  2.5564  1281   144  0.27  69.86   0.68     0.30      73644.19|
|  8:  2.5564 -  2.4456  1276   138  0.21  74.69   0.70     0.24      69499.30|
|  9:  2.4456 -  2.3518  1250   141  0.11  81.50   0.67     0.13      67048.48|
| 10:  2.3518 -  2.2709  1267   139  0.03  87.54   0.68     0.04      62336.34|
| 11:  2.2709 -  2.2001  1266   143  0.06  85.90   0.70     0.07      57603.36|
| 12:  2.2001 -  2.1374  1242   134  0.10  82.28   0.70     0.13      51670.93|
| 13:  2.1374 -  2.0813  1280   143  0.11  82.04   0.69     0.13      43733.30|
| 14:  2.0813 -  2.0306   902   103  0.12  81.13   0.68     0.13      35291.02|
|alpha:            min =        0.04 max =            0.64 mean =         0.30|
|beta:             min =    35291.02 max =       155484.72 mean =     86208.64|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           90.00 mean =        69.81|
|phase err.(test): min =        0.00 max =           90.00 mean =        70.00|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 1
total                    = 1

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 30.215536             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.893   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.275958              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 86.377   (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:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       27 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      156 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      670 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1465 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2549 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3798 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4902 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6395 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7501 |
|-----------------------------------------------------------------------------|
|-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 |       55.039 |
| 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 |       1.760 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    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 = 12.622)------------------------------------------|
|    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: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5341   r_free= 0.5254   ksol= 0.00   Bsol= 0.00   scale= 0.709    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.09 A                  |
| x-ray target function (ml) for work reflections: 6.316720                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5255   r_free= 0.5163   ksol= 0.27   Bsol= 20.00   scale= 0.911   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.75,9.77,9.75,0.00,0.00,0.00); trace/3= 8.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.43 A                  |
| x-ray target function (ml) for work reflections: 5.873690                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 25.360965             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.464   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.674895              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.036   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5255      final r-factor (work) = 0.4786          |
| start r-factor (free) = 0.5163      final r-factor (free) = 0.4903          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 135.1148 = 25.36 * 0.50 * 6.3149 + 1.00 * 55.0389                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 74.2071 = 25.36 * 0.50 * 5.8394 + 1.00 * 0.1609                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4786      final r-factor (work) = 0.4355          |
| start r-factor (free) = 0.4903      final r-factor (free) = 0.4824          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.6346 = 2.67 * 1.00 * 5.8394 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.7301 = 2.67 * 1.00 * 6.2411 + 1.00 * 0.0357                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    150.43  21.52    None  None   None       |
|    all(noH): 2823   0      0.00    150.43  21.52    None  None   None       |
|    Sol.    : 438    0      0.00    150.43  31.15    None  None   None       |
|    Mac.    : 2385   0      0.00    107.39  19.76    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 -  15.043: 1271   |   5:    75.217 -  90.260:   31        |
|      1:    15.043 -  30.087:  837   |   6:    90.260 - 105.304:   13        |
|      2:    30.087 -  45.130:  393   |   7:   105.304 - 120.347:    3        |
|      3:    45.130 -  60.174:  195   |   8:   120.347 - 135.390:    0        |
|      4:    60.174 -  75.217:   78   |   9:   135.390 - 150.434:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4355 r_free = 0.4824             target_work(ml) = 5.933         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4347 r_free = 0.4832             target_work(ml) = 5.933         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4347   r_free= 0.4832   ksol= 0.27   Bsol= 20.00   scale= 1.103   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.75,9.77,9.75,0.00,0.00,0.00); trace/3= 8.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 5.933072                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4332   r_free= 0.4784   ksol= 0.33   Bsol= 80.00   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.05,5.62,6.06,0.00,0.00,0.00); trace/3= 4.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 5.934828                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.322392             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.568  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.750661              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 120.979  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4332      final r-factor (work) = 0.3825          |
| start r-factor (free) = 0.4784      final r-factor (free) = 0.4570          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 54.1815 = 17.32 * 0.50 * 6.2371 + 1.00 * 0.1605                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 51.1030 = 17.32 * 0.50 * 5.8867 + 1.00 * 0.1172                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3825      final r-factor (work) = 0.3784          |
| start r-factor (free) = 0.4570      final r-factor (free) = 0.4473          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4593 = 0.75 * 1.00 * 5.8867 + 1.00 * 0.0404                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6432 = 0.75 * 1.00 * 6.1638 + 1.00 * 0.0163                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    148.60  17.87    None  None   None       |
|    all(noH): 2823   0      0.00    148.60  17.87    None  None   None       |
|    Sol.    : 438    0      0.00    148.60  27.82    None  None   None       |
|    Mac.    : 2385   0      0.00    74.77   16.04    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 -  14.861: 1459   |   5:    74.302 -  89.163:   10        |
|      1:    14.861 -  29.721:  914   |   6:    89.163 - 104.023:    4        |
|      2:    29.721 -  44.581:  320   |   7:   104.023 - 118.884:    2        |
|      3:    44.581 -  59.442:   80   |   8:   118.884 - 133.744:    0        |
|      4:    59.442 -  74.302:   33   |   9:   133.744 - 148.604:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3784 r_free = 0.4473             target_work(ml) = 6.154         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3784 r_free = 0.4477             target_work(ml) = 6.154         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3784   r_free= 0.4477   ksol= 0.33   Bsol= 80.00   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.05,5.62,6.06,0.00,0.00,0.00); trace/3= 4.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.154079                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3778   r_free= 0.4460   ksol= 0.33   Bsol= 88.66   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.43,3.67,3.65,0.00,0.00,0.00); trace/3= 2.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.154651                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.109380             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.115  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.665313              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.789   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3778      final r-factor (work) = 0.3179          |
| start r-factor (free) = 0.4460      final r-factor (free) = 0.3852          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.5943 = 14.11 * 0.50 * 6.1629 + 1.00 * 0.1172                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.0973 = 14.11 * 0.50 * 6.0920 + 1.00 * 0.1202                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3179      final r-factor (work) = 0.2991          |
| start r-factor (free) = 0.3852      final r-factor (free) = 0.3722          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0672 = 0.67 * 1.00 * 6.0920 + 1.00 * 0.0141                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0246 = 0.67 * 1.00 * 5.9980 + 1.00 * 0.0341                               |
|-----------------------------------------------------------------------------|
| number of iterations = 7       |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    147.64  17.32    None  None   None       |
|    all(noH): 2823   0      0.00    147.64  17.32    None  None   None       |
|    Sol.    : 438    0      0.00    147.64  31.03    None  None   None       |
|    Mac.    : 2385   0      0.00    104.67  14.81    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 -  14.764: 1466   |   5:    73.818 -  88.581:    8        |
|      1:    14.764 -  29.527:  931   |   6:    88.581 - 103.345:    4        |
|      2:    29.527 -  44.291:  299   |   7:   103.345 - 118.108:    3        |
|      3:    44.291 -  59.054:   75   |   8:   118.108 - 132.872:    0        |
|      4:    59.054 -  73.818:   36   |   9:   132.872 - 147.635:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2991 r_free = 0.3722             target_work(ml) = 5.985         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2990 r_free = 0.3719             target_work(ml) = 5.985         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2990   r_free= 0.3719   ksol= 0.33   Bsol= 88.66   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.43,3.67,3.65,0.00,0.00,0.00); trace/3= 2.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 5.984843                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2987   r_free= 0.3704   ksol= 0.33   Bsol= 80.00   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.88,2.60,2.44,0.00,0.00,0.00); trace/3= 1.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 5.982805                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.313248              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.792  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.006850              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 97.045   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2987      final r-factor (work) = 0.2612          |
| start r-factor (free) = 0.3704      final r-factor (free) = 0.3269          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.0502 = 6.31 * 0.50 * 5.9969 + 1.00 * 0.1202                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.8023 = 6.31 * 0.50 * 5.9330 + 1.00 * 0.0741                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2612      final r-factor (work) = 0.2372          |
| start r-factor (free) = 0.3269      final r-factor (free) = 0.3017          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.0083 = 1.01 * 1.00 * 5.9330 + 1.00 * 0.0347                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8886 = 1.01 * 1.00 * 5.8311 + 1.00 * 0.0176                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    144.53  17.15    None  None   None       |
|    all(noH): 2823   0      0.00    144.53  17.15    None  None   None       |
|    Sol.    : 438    0      0.00    144.53  40.23    None  None   None       |
|    Mac.    : 2385   0      0.00    91.33   12.91    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 -  14.453: 1691   |   5:    72.263 -  86.716:   22        |
|      1:    14.453 -  28.905:  631   |   6:    86.716 - 101.168:    8        |
|      2:    28.905 -  43.358:  260   |   7:   101.168 - 115.621:    3        |
|      3:    43.358 -  57.810:  120   |   8:   115.621 - 130.073:    0        |
|      4:    57.810 -  72.263:   87   |   9:   130.073 - 144.526:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2372 r_free = 0.3017             target_work(ml) = 5.801         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2370 r_free = 0.3021             target_work(ml) = 5.800         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2370   r_free= 0.3021   ksol= 0.33   Bsol= 80.00   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.88,2.60,2.44,0.00,0.00,0.00); trace/3= 1.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.800444                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2370   r_free= 0.3022   ksol= 0.34   Bsol= 90.70   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.47,1.72,1.98,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.800959                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.079546              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.119  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.628244              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.877  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2370      final r-factor (work) = 0.1922          |
| start r-factor (free) = 0.3022      final r-factor (free) = 0.2487          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.7973 = 6.08 * 0.50 * 5.8303 + 1.00 * 0.0744                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.4711 = 6.08 * 0.50 * 5.7165 + 1.00 * 0.0941                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1922      final r-factor (work) = 0.1760          |
| start r-factor (free) = 0.2487      final r-factor (free) = 0.2316          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6090 = 0.63 * 1.00 * 5.7165 + 1.00 * 0.0176                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5646 = 0.63 * 1.00 * 5.5725 + 1.00 * 0.0637                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    135.11  16.45    None  None   None       |
|    all(noH): 2823   0      0.00    135.11  16.45    None  None   None       |
|    Sol.    : 438    0      0.00    135.11  44.10    None  None   None       |
|    Mac.    : 2385   0      0.00    97.98   11.37    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 -  13.511: 1810   |   5:    67.556 -  81.067:   58        |
|      1:    13.511 -  27.022:  529   |   6:    81.067 -  94.579:   11        |
|      2:    27.022 -  40.534:  173   |   7:    94.579 - 108.090:    8        |
|      3:    40.534 -  54.045:  138   |   8:   108.090 - 121.601:    0        |
|      4:    54.045 -  67.556:   95   |   9:   121.601 - 135.112:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1760 r_free = 0.2316             target_work(ml) = 5.535         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1757 r_free = 0.2319             target_work(ml) = 5.535         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1757   r_free= 0.2319   ksol= 0.34   Bsol= 90.70   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.47,1.72,1.98,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.534815                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8451 0.99   1383  153 0.1194 0.1634      5.5803      5.7664|
|  2:  4.8451 -  3.8663 0.99   1318  150 0.1179 0.1505      5.7333      5.9558|
|  3:  3.8663 -  3.3836 0.99   1313  144 0.1602 0.2134      5.8621      6.1708|
|  4:  3.3836 -  3.0770 0.99   1294  139 0.1896 0.2523      5.8444      6.0216|
|  5:  3.0770 -  2.8580 0.99   1281  143 0.2102 0.2524      5.7389      5.8882|
|  6:  2.8580 -  2.6905 0.99   1277  145 0.1924 0.3021      5.6077      5.8149|
|  7:  2.6905 -  2.5564 0.99   1281  144 0.1949 0.2468      5.5523      5.7506|
|  8:  2.5564 -  2.4456 0.98   1276  138 0.2062 0.2371      5.5364       5.694|
|  9:  2.4456 -  2.3518 0.98   1250  141 0.2025 0.2907      5.4466      5.7139|
| 10:  2.3518 -  2.2709 0.99   1267  139 0.1914 0.2438      5.4029       5.516|
| 11:  2.2709 -  2.2001 0.99   1266  143 0.2069 0.2552      5.3793      5.6166|
| 12:  2.2001 -  2.1374 0.97   1242  134 0.1869 0.2659      5.2793      5.6411|
| 13:  2.1374 -  2.0813 0.99   1280  143 0.1937 0.2501      5.2338      5.3633|
| 14:  2.0813 -  2.0306 0.72    902  103 0.1861 0.2768      5.1393      5.3896|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8451  1383   153  0.91  13.20   0.95     0.92      12062.78|
|  2:  4.8451 -  3.8663  1318   150  0.92  12.99   1.01     0.98      16933.67|
|  3:  3.8663 -  3.3836  1313   144  0.88  18.19   1.02     1.00      22654.70|
|  4:  3.3836 -  3.0770  1294   139  0.84  22.08   1.00     0.94      22979.92|
|  5:  3.0770 -  2.8580  1281   143  0.80  26.00   1.01     0.98      19803.83|
|  6:  2.8580 -  2.6905  1277   145  0.82  25.00   0.96     0.89      15556.49|
|  7:  2.6905 -  2.5564  1281   144  0.82  24.82   0.99     0.95      14158.82|
|  8:  2.5564 -  2.4456  1276   138  0.81  25.78   0.98     0.91      13321.19|
|  9:  2.4456 -  2.3518  1250   141  0.80  26.31   1.00     0.92      11703.46|
| 10:  2.3518 -  2.2709  1267   139  0.82  24.90   1.00     0.92      10249.68|
| 11:  2.2709 -  2.2001  1266   143  0.81  25.61   0.98     0.90       9780.28|
| 12:  2.2001 -  2.1374  1242   134  0.82  25.14   0.99     0.95       8966.93|
| 13:  2.1374 -  2.0813  1280   143  0.81  25.95   0.97     0.91       8110.31|
| 14:  2.0813 -  2.0306   902   103  0.81  25.62   0.94     0.86       6493.07|
|alpha:            min =        0.86 max =            1.00 mean =         0.93|
|beta:             min =     6493.07 max =        22979.92 mean =     13966.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.95 mean =        22.81|
|phase err.(test): min =        0.00 max =           88.87 mean =        21.41|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1760   r_free= 0.2322   ksol= 0.34   Bsol= 91.81   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.84,0.05,0.79,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.535777                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1760   r_free= 0.2322   ksol= 0.34   Bsol= 91.81   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.84,0.05,0.79,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.535777                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8451 0.99   1383  153 0.1195 0.1675      5.5837      5.7684|
|  2:  4.8451 -  3.8663 0.99   1318  150 0.1196 0.1512      5.7404      5.9564|
|  3:  3.8663 -  3.3836 0.99   1313  144 0.1609 0.2126       5.865      6.1709|
|  4:  3.3836 -  3.0770 0.99   1294  139 0.1896 0.2532      5.8452      6.0242|
|  5:  3.0770 -  2.8580 0.99   1281  143 0.2105 0.2521      5.7395      5.8878|
|  6:  2.8580 -  2.6905 0.99   1277  145 0.1923 0.3012      5.6067      5.8121|
|  7:  2.6905 -  2.5564 0.99   1281  144 0.1948 0.2467      5.5518       5.751|
|  8:  2.5564 -  2.4456 0.98   1276  138 0.2059 0.2374      5.5357      5.6936|
|  9:  2.4456 -  2.3518 0.98   1250  141 0.2023 0.2909      5.4464      5.7141|
| 10:  2.3518 -  2.2709 0.99   1267  139 0.1912 0.2441      5.4032      5.5161|
| 11:  2.2709 -  2.2001 0.99   1266  143 0.2065 0.2558      5.3794      5.6182|
| 12:  2.2001 -  2.1374 0.97   1242  134 0.1868 0.2657      5.2797      5.6411|
| 13:  2.1374 -  2.0813 0.99   1280  143 0.1938 0.2507      5.2334      5.3648|
| 14:  2.0813 -  2.0306 0.72    902  103 0.1860 0.2756      5.1388       5.388|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8451  1383   153  0.91  13.18   0.94     0.91      11968.79|
|  2:  4.8451 -  3.8663  1318   150  0.92  13.04   1.01     0.98      17005.88|
|  3:  3.8663 -  3.3836  1313   144  0.88  18.30   1.02     1.00      22836.04|
|  4:  3.3836 -  3.0770  1294   139  0.84  22.11   1.00     0.94      23013.80|
|  5:  3.0770 -  2.8580  1281   143  0.80  26.00   1.01     0.98      19792.67|
|  6:  2.8580 -  2.6905  1277   145  0.82  24.97   0.96     0.89      15536.97|
|  7:  2.6905 -  2.5564  1281   144  0.82  24.78   0.99     0.95      14117.94|
|  8:  2.5564 -  2.4456  1276   138  0.81  25.77   0.98     0.91      13307.81|
|  9:  2.4456 -  2.3518  1250   141  0.80  26.30   1.00     0.92      11696.27|
| 10:  2.3518 -  2.2709  1267   139  0.82  24.93   1.00     0.92      10273.12|
| 11:  2.2709 -  2.2001  1266   143  0.81  25.65   0.98     0.90       9813.00|
| 12:  2.2001 -  2.1374  1242   134  0.82  25.18   0.99     0.95       8988.75|
| 13:  2.1374 -  2.0813  1280   143  0.81  25.95   0.98     0.91       8110.55|
| 14:  2.0813 -  2.0306   902   103  0.81  25.61   0.94     0.86       6482.57|
|alpha:            min =        0.86 max =            1.00 mean =         0.93|
|beta:             min =     6482.57 max =        23013.80 mean =     13978.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           90.00 mean =        22.82|
|phase err.(test): min =        0.00 max =           88.88 mean =        21.40|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.622)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.42    136.53  17.86    None  None   None       |
|    all(noH): 2823   0      1.42    136.53  17.86    None  None   None       |
|    Sol.    : 438    0      1.42    136.53  45.52    None  None   None       |
|    Mac.    : 2385   0      1.42    99.40   12.79    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.418 -  14.929: 1810   |   5:    68.974 -  82.485:   58        |
|      1:    14.929 -  28.440:  529   |   6:    82.485 -  95.996:   11        |
|      2:    28.440 -  41.951:  173   |   7:    95.996 - 109.507:    8        |
|      3:    41.951 -  55.463:  138   |   8:   109.507 - 123.019:    0        |
|      4:    55.463 -  68.974:   95   |   9:   123.019 - 136.530:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 337         
Filter by distance & map next to the model:
   mapped sites are within: 0.526 - 4.753
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 336 from: 337
   mapped sites are within: 0.722 - 4.753

peak=    6.772 closest distance to " O   HOH Z  57 " =    1.408
peak=    6.724 closest distance to " O   HOH Z 342 " =    1.550
peak=    6.583 closest distance to " O   GLN A  11 " =    1.196
peak=    5.854 closest distance to " O   HOH Z  41 " =    1.358
peak=    5.845 closest distance to " O   SER A   3 " =    1.169
peak=    5.763 closest distance to " O   HOH Z 426 " =    1.396
peak=    5.684 closest distance to " O   HOH Z 159 " =    1.291
peak=    5.684 closest distance to " O   HOH Z 390 " =    1.220
peak=    5.669 closest distance to " O   HOH Z  84 " =    1.182
peak=    5.533 closest distance to " OD1 ASN A 301 " =    1.218
peak=    5.486 closest distance to " CD  ARG A 138 " =    1.288
peak=    5.466 closest distance to " O   THR A  29 " =    1.011
peak=    5.404 closest distance to " O  BHOH Z 338 " =    1.433
peak=    5.378 closest distance to " O   HOH Z 117 " =    2.084
peak=    5.319 closest distance to " CB  SER A  26 " =    0.985
peak=    5.306 closest distance to " ND2 ASN A  74 " =    0.966
peak=    5.265 closest distance to " O   HOH Z  70 " =    1.185
peak=    5.180 closest distance to " O   HOH Z  53 " =    1.120
peak=    5.166 closest distance to " CG1 ILE A 234 " =    1.618
peak=    5.132 closest distance to " CA  VAL A 230 " =    1.338
peak=    5.080 closest distance to " CG1 ILE A 120 " =    1.131
peak=    5.055 closest distance to " O   HOH Z 139 " =    1.839
peak=    5.048 closest distance to " O   HOH Z 103 " =    0.946
peak=    5.016 closest distance to " NE  ARG A  36 " =    1.222
peak=    4.993 closest distance to " NH1 ARG A 138 " =    1.089
peak=    4.963 closest distance to " O   HOH Z 120 " =    1.660
peak=    4.949 closest distance to " N   SER A 164 " =    0.963
peak=    4.943 closest distance to " CG  GLN A  77 " =    1.048
peak=    4.932 closest distance to " O   HOH Z 102 " =    1.643
peak=    4.914 closest distance to " O   ALA A 299 " =    1.011
peak=    4.846 closest distance to " CG2 THR A  31 " =    1.279
peak=    4.844 closest distance to " CG  ASN A  69 " =    1.110
peak=    4.842 closest distance to " CG BARG A 275 " =    1.295
peak=    4.792 closest distance to " CG1BVAL A 121 " =    1.397
peak=    4.757 closest distance to " NH1 ARG A 269 " =    1.179
peak=    4.710 closest distance to " O   GLN A  73 " =    1.197
peak=    4.688 closest distance to " N   ASP A 298 " =    0.955
peak=    4.603 closest distance to " OH  TYR A  68 " =    1.189
peak=    4.596 closest distance to " CD  ARG A 269 " =    0.938
peak=    4.544 closest distance to " O   HOH Z  67 " =    1.566
peak=    4.465 closest distance to " CG2 VAL A 230 " =    1.254
peak=    4.433 closest distance to " CD  ARG A  36 " =    1.197
peak=    4.422 closest distance to " O   HOH Z 131 " =    1.170
peak=    4.411 closest distance to " CB  SER A  63 " =    1.328
peak=    4.375 closest distance to " N   GLN A  11 " =    0.900
peak=    4.375 closest distance to " CZ3 TRP A 266 " =    1.133
peak=    4.373 closest distance to " O   HOH Z 107 " =    1.733
peak=    4.372 closest distance to " O   HOH Z 128 " =    2.165
peak=    4.338 closest distance to " CB  SER A 288 " =    1.387
peak=    4.317 closest distance to " CD1 LEU A 297 " =    1.093
peak=    4.305 closest distance to " OD1 ASP A 107 " =    0.962
peak=    4.288 closest distance to " N   PHE A  59 " =    1.119
peak=    4.277 closest distance to " O   HOH Z 422 " =    1.241
peak=    4.243 closest distance to " ND2 ASN A 301 " =    1.041
peak=    4.228 closest distance to " N   THR A  29 " =    0.992
peak=    4.226 closest distance to " O   HOH Z  54 " =    1.795
peak=    4.204 closest distance to " CE1 HIS A 115 " =    1.279
peak=    4.190 closest distance to " O   HOH Z 248 " =    1.826
peak=    4.161 closest distance to " O   HOH Z 407 " =    2.377
peak=    4.150 closest distance to " O   HOH Z 411 " =    3.085
peak=    4.149 closest distance to " ND2 ASN A 110 " =    0.964
peak=    4.143 closest distance to " CB  TYR A  30 " =    0.982
peak=    4.133 closest distance to " CA  ARG A 195 " =    1.203
peak=    4.113 closest distance to " CG  LEU A   5 " =    1.311
peak=    4.110 closest distance to " O   HOH Z 279 " =    1.085
peak=    4.071 closest distance to " O   HOH Z 246 " =    1.744
peak=    4.070 closest distance to " O   HOH Z  27 " =    1.382
peak=    4.064 closest distance to " O   HOH Z 425 " =    2.202
peak=    4.052 closest distance to " CD  LYS A  48 " =    1.147
peak=    4.048 closest distance to " C   ALA A  10 " =    0.893
peak=    4.046 closest distance to " O   LEU A  25 " =    0.956
peak=    4.040 closest distance to " NH1BARG A 102 " =    1.219
peak=    4.039 closest distance to " CB  LEU A  25 " =    0.969
peak=    4.023 closest distance to " CB  TRP A 179 " =    1.351
peak=    4.021 closest distance to " CB  SER A   3 " =    1.134
peak=    4.018 closest distance to " O   HOH Z 272 " =    1.385
peak=    4.014 closest distance to " C   TYR A  30 " =    0.913
peak=    4.014 closest distance to " OE1 GLN A  55 " =    1.492
peak=    4.000 closest distance to " O   HOH Z 138 " =    0.975
peak=    3.997 closest distance to " O   ASP A 298 " =    1.012
peak=    3.982 closest distance to " CA  ARG A  66 " =    0.879
peak=    3.947 closest distance to " O   HOH Z 377 " =    1.922
peak=    3.934 closest distance to " CD2 LEU A 228 " =    1.340
peak=    3.933 closest distance to " CB  ALA A  34 " =    1.125
peak=    3.927 closest distance to " OG ASER A  12 " =    1.162
peak=    3.927 closest distance to " CG  GLN A  11 " =    1.072
peak=    3.923 closest distance to " O   HOH Z 149 " =    1.464
peak=    3.916 closest distance to " O   HOH Z 223 " =    1.518
peak=    3.907 closest distance to " O   HOH Z 431 " =    2.014
peak=    3.898 closest distance to " CG1 VAL A 296 " =    1.613
peak=    3.897 closest distance to " CB  GLN A  88 " =    1.366
peak=    3.892 closest distance to " O   HOH Z 234 " =    3.784
peak=    3.878 closest distance to " OE1 GLN A  58 " =    1.186
peak=    3.866 closest distance to " O   THR A 251 " =    1.193
peak=    3.860 closest distance to " NH1AARG A 145 " =    1.226
peak=    3.845 closest distance to " CB AVAL A  41 " =    1.043
peak=    3.839 closest distance to " CZ  PHE A 218 " =    1.240
peak=    3.838 closest distance to " CD  GLN A  88 " =    1.161
peak=    3.831 closest distance to " O   HOH Z  61 " =    1.191
peak=    3.828 closest distance to " O   HOH Z  54 " =    2.175
peak=    3.824 closest distance to " CG  ARG A 138 " =    1.217
peak=    3.822 closest distance to " O   HOH Z 147 " =    1.531
peak=    3.811 closest distance to " O   HOH Z 296 " =    1.858
peak=    3.789 closest distance to " O   ASN A  69 " =    1.290
peak=    3.787 closest distance to " CE1 PHE A 218 " =    1.175
peak=    3.766 closest distance to " O   HOH Z 193 " =    2.558
peak=    3.764 closest distance to " O   HOH Z 261 " =    1.731
peak=    3.762 closest distance to " N   TYR A 186 " =    1.626
peak=    3.760 closest distance to " O   HOH Z 419 " =    2.213
peak=    3.755 closest distance to " OD2 ASP A 298 " =    1.035
peak=    3.747 closest distance to " O   HOH Z  76 " =    1.819
peak=    3.743 closest distance to " O   GLN A  58 " =    1.372
peak=    3.742 closest distance to " O   HOH Z  57 " =    2.304
peak=    3.739 closest distance to " OG  SER A  62 " =    2.782
peak=    3.735 closest distance to " O   HOH Z 277 " =    1.351
peak=    3.735 closest distance to " CB  SER A  62 " =    1.127
peak=    3.731 closest distance to " O   HOH Z 215 " =    1.386
peak=    3.717 closest distance to " O   HOH Z 124 " =    1.634
peak=    3.707 closest distance to " CB  GLU A   2 " =    0.930
peak=    3.696 closest distance to " N   LEU A  25 " =    0.783
peak=    3.695 closest distance to " CA  HIS A 115 " =    1.054
peak=    3.686 closest distance to " CB  LEU A 281 " =    0.865
peak=    3.668 closest distance to " CB  ALA A 137 " =    1.168
peak=    3.662 closest distance to " CA  ALA A 295 " =    0.965
peak=    3.659 closest distance to " CD BLYS A 290 " =    1.196
peak=    3.659 closest distance to " O   GLU A   2 " =    1.777
peak=    3.650 closest distance to " CB  SER A 273 " =    1.019
peak=    3.648 closest distance to " O   HOH Z  53 " =    1.485
peak=    3.647 closest distance to " CG2 THR A 264 " =    0.979
peak=    3.638 closest distance to " CG1 VAL A 296 " =    1.235
peak=    3.638 closest distance to " O   HOH Z  38 " =    1.819
peak=    3.636 closest distance to " CB  VAL A 296 " =    1.254
peak=    3.631 closest distance to " CB  ASN A 285 " =    1.014
peak=    3.629 closest distance to " CG2 THR A 221 " =    1.155
peak=    3.627 closest distance to " CG2 THR A 157 " =    1.047
peak=    3.627 closest distance to " N   TYR A  15 " =    0.862
peak=    3.624 closest distance to " NE2 GLN A  58 " =    3.707
peak=    3.616 closest distance to " O   HOH Z  14 " =    1.768
peak=    3.600 closest distance to " O   HOH Z  65 " =    1.134
peak=    3.589 closest distance to " CD2 LEU A 297 " =    1.050
peak=    3.589 closest distance to " OG1 THR A  31 " =    0.849
peak=    3.587 closest distance to " CB  ASN A  39 " =    0.735
peak=    3.583 closest distance to " N   ALA A 292 " =    1.089
peak=    3.578 closest distance to " NH2AARG A 145 " =    1.493
peak=    3.570 closest distance to " CB  VAL A 202 " =    1.305
peak=    3.570 closest distance to " OH  TYR A 293 " =    0.934
peak=    3.566 closest distance to " O   ALA A 242 " =    1.153
peak=    3.563 closest distance to " CB  SER A  62 " =    4.035
peak=    3.561 closest distance to " CB  ALA A 292 " =    0.842
peak=    3.555 closest distance to " N   ALA A   1 " =    2.319
peak=    3.555 closest distance to " O   HOH Z 401 " =    1.657
peak=    3.551 closest distance to " O   HOH Z 207 " =    1.558
peak=    3.546 closest distance to " CA  TRP A 274 " =    0.981
peak=    3.542 closest distance to " OE1 GLN A  73 " =    1.413
peak=    3.540 closest distance to " CA  GLY A 196 " =    0.820
peak=    3.539 closest distance to " O   HOH Z 251 " =    1.942
peak=    3.532 closest distance to " CD1 LEU A 167 " =    1.441
peak=    3.531 closest distance to " O   HOH Z  69 " =    1.283
peak=    3.523 closest distance to " NE2 HIS A 108 " =    0.761
peak=    3.522 closest distance to " CB  ALA A 244 " =    1.108
peak=    3.516 closest distance to " CD1 ILE A 263 " =    1.241
peak=    3.515 closest distance to " CG  GLU A  37 " =    1.291
peak=    3.513 closest distance to " CD2 TRP A 179 " =    1.168
peak=    3.506 closest distance to " O   HOH Z   9 " =    2.164
peak=    3.503 closest distance to " CA  GLY A   6 " =    0.806
peak=    3.502 closest distance to " O   HOH Z 158 " =    1.909
peak=    3.502 closest distance to " O   HOH Z 201 " =    2.922
peak=    3.500 closest distance to " O  BHOH Z  74 " =    1.239
peak=    3.496 closest distance to " CA  ASP A 124 " =    0.911
peak=    3.493 closest distance to " O   HOH Z 379 " =    1.732
peak=    3.482 closest distance to " CB  ARG A 275 " =    0.914
peak=    3.480 closest distance to " O   HOH Z 415 " =    1.526
peak=    3.479 closest distance to " O   HOH Z  56 " =    2.419
peak=    3.473 closest distance to " O   HOH Z 261 " =    1.884
peak=    3.473 closest distance to " N   TYR A  30 " =    0.722
peak=    3.470 closest distance to " CB  LYS A 119 " =    1.325
peak=    3.469 closest distance to " CB  PRO A 243 " =    1.343
peak=    3.467 closest distance to " O   MET A 105 " =    1.490
peak=    3.467 closest distance to " CB  TRP A 150 " =    1.512
peak=    3.466 closest distance to " O   HOH Z 145 " =    1.508
peak=    3.465 closest distance to " CD1 ILE A 109 " =    1.019
peak=    3.461 closest distance to " N   ALA A 256 " =    1.285
peak=    3.458 closest distance to " CD  LYS A 289 " =    1.374
peak=    3.456 closest distance to " NH2 ARG A  56 " =    1.407
peak=    3.456 closest distance to " O   VAL A 112 " =    1.688
peak=    3.456 closest distance to " OG1 THR A  29 " =    0.952
peak=    3.454 closest distance to " CA  GLU A 277 " =    0.989
peak=    3.451 closest distance to " CA  CYS A 260 " =    0.877
peak=    3.451 closest distance to " O   VAL A  72 " =    1.048
peak=    3.450 closest distance to " O   HOH Z 417 " =    1.478
peak=    3.448 closest distance to " O   HOH Z 285 " =    2.812
peak=    3.444 closest distance to " O   HOH Z 222 " =    1.174
peak=    3.442 closest distance to " CD1 PHE A  16 " =    1.019
peak=    3.442 closest distance to " CB  GLN A  73 " =    1.006
peak=    3.439 closest distance to " O   ASP A 200 " =    1.406
peak=    3.437 closest distance to " O   ALA A 165 " =    1.076
peak=    3.434 closest distance to " NH1 ARG A 159 " =    1.007
peak=    3.422 closest distance to " CE1 TYR A 186 " =    1.049
peak=    3.419 closest distance to " OG1 THR A 221 " =    1.109
peak=    3.419 closest distance to " N   LEU A   5 " =    1.099
peak=    3.413 closest distance to " O   HOH Z  88 " =    3.169
peak=    3.412 closest distance to " O   HOH Z 174 " =    1.768
peak=    3.410 closest distance to " CB  LEU A  83 " =    0.738
peak=    3.405 closest distance to " O   HOH Z 258 " =    1.883
peak=    3.401 closest distance to " CE3 TRP A  85 " =    1.144
peak=    3.391 closest distance to " CG  PRO A 280 " =    1.012
peak=    3.390 closest distance to " O   ARG A 275 " =    0.778
peak=    3.386 closest distance to " CA  PRO A 198 " =    1.141
peak=    3.383 closest distance to " CD1 ILE A  33 " =    1.790
peak=    3.380 closest distance to " OD2 ASP A  65 " =    1.102
peak=    3.377 closest distance to " CD  LYS A 289 " =    3.898
peak=    3.375 closest distance to " O   HOH Z 221 " =    1.425
peak=    3.375 closest distance to " CG  LEU A 228 " =    1.348
peak=    3.375 closest distance to " CB  GLN A 223 " =    1.384
peak=    3.373 closest distance to " O   ASN A  74 " =    1.107
peak=    3.372 closest distance to " CD  ARG A  66 " =    2.173
peak=    3.370 closest distance to " O   HOH Z 132 " =    3.393
peak=    3.367 closest distance to " CG  PRO A 198 " =    1.423
peak=    3.366 closest distance to " O   HOH Z 174 " =    1.764
peak=    3.363 closest distance to " CG2 ILE A 120 " =    1.259
peak=    3.360 closest distance to " CD2 LEU A   5 " =    1.440
peak=    3.359 closest distance to " O   HOH Z 152 " =    2.335
peak=    3.353 closest distance to " O   HOH Z 350 " =    1.446
peak=    3.350 closest distance to " O   HOH Z 130 " =    2.032
peak=    3.349 closest distance to " CE  LYS A 166 " =    1.983
peak=    3.347 closest distance to " CD  PRO A  54 " =    1.187
peak=    3.347 closest distance to " O   HOH Z 343 " =    2.552
peak=    3.346 closest distance to " OE1 GLU A   2 " =    1.152
peak=    3.343 closest distance to " CA  THR A 246 " =    1.164
peak=    3.342 closest distance to " O   HOH Z 411 " =    1.733
peak=    3.341 closest distance to " O   LYS A 119 " =    0.919
peak=    3.340 closest distance to " O   HOH Z  49 " =    1.905
peak=    3.337 closest distance to " O   HOH Z 141 " =    1.667
peak=    3.335 closest distance to " O   HOH Z 301 " =    2.197
peak=    3.332 closest distance to " NH1 ARG A  36 " =    1.489
peak=    3.330 closest distance to " O   HOH Z 210 " =    1.855
peak=    3.327 closest distance to " O   PRO A 198 " =    1.600
peak=    3.324 closest distance to " CG  GLN A 183 " =    1.155
peak=    3.319 closest distance to " O   HOH Z 134 " =    2.287
peak=    3.318 closest distance to " O   HOH Z  40 " =    2.152
peak=    3.314 closest distance to " CG2 ILE A 109 " =    1.321
peak=    3.314 closest distance to " O   HOH Z 344 " =    3.117
peak=    3.307 closest distance to " O   HOH Z 393 " =    3.385
peak=    3.296 closest distance to " O   TRP A 177 " =    1.467
peak=    3.292 closest distance to " O   HOH Z 427 " =    2.997
peak=    3.289 closest distance to " CB  THR A  52 " =    1.068
peak=    3.288 closest distance to " O   HOH Z 364 " =    1.803
peak=    3.286 closest distance to " N   SER A   3 " =    0.817
peak=    3.281 closest distance to " O   HOH Z 324 " =    1.503
peak=    3.279 closest distance to " CA  TYR A 116 " =    1.355
peak=    3.278 closest distance to " NZ  LYS A 289 " =    1.200
peak=    3.276 closest distance to " O   HOH Z 394 " =    1.986
peak=    3.275 closest distance to " N   LYS A 119 " =    0.878
peak=    3.274 closest distance to " O   HOH Z 424 " =    1.038
peak=    3.272 closest distance to " CG2 THR A 220 " =    1.595
peak=    3.272 closest distance to " O   ARG A  56 " =    1.860
peak=    3.269 closest distance to " O   HOH Z  99 " =    2.695
peak=    3.265 closest distance to " C   ARG A  79 " =    1.456
peak=    3.264 closest distance to " CA  TYR A  30 " =    1.216
peak=    3.263 closest distance to " O   HOH Z 148 " =    1.489
peak=    3.262 closest distance to " OG ASER A 134 " =    1.158
peak=    3.257 closest distance to " O   HOH Z 271 " =    2.421
peak=    3.256 closest distance to " CB  GLN A 183 " =    1.204
peak=    3.256 closest distance to " O   GLY A 133 " =    2.099
peak=    3.255 closest distance to " O   HOH Z 361 " =    3.134
peak=    3.254 closest distance to " O   HOH Z 156 " =    4.722
peak=    3.251 closest distance to " O   HOH Z 272 " =    1.764
peak=    3.251 closest distance to " CB  ALA A 114 " =    0.836
peak=    3.240 closest distance to " CB  ASP A 191 " =    1.197
peak=    3.237 closest distance to " O   HOH Z   5 " =    2.488
peak=    3.237 closest distance to " CD2 TYR A  68 " =    1.011
peak=    3.237 closest distance to " CB  LEU A 300 " =    1.056
peak=    3.234 closest distance to " O   HOH Z  32 " =    1.112
peak=    3.234 closest distance to " CG  ARG A 269 " =    1.183
peak=    3.232 closest distance to " CA  ARG A 102 " =    1.424
peak=    3.224 closest distance to " CG  PRO A  54 " =    1.234
peak=    3.221 closest distance to " N   GLY A  75 " =    0.939
peak=    3.219 closest distance to " CA  ILE A 106 " =    0.822
peak=    3.219 closest distance to " O   HOH Z 359 " =    1.984
peak=    3.210 closest distance to " O   HOH Z 291 " =    1.386
peak=    3.210 closest distance to " O   HOH Z 158 " =    3.045
peak=    3.209 closest distance to " O   HOH Z 258 " =    3.351
peak=    3.209 closest distance to " CG1 VAL A 153 " =    1.383
peak=    3.208 closest distance to " CZ3 TRP A 274 " =    4.753
peak=    3.208 closest distance to " CD  ARG A 139 " =    1.443
peak=    3.206 closest distance to " CB  PHE A 283 " =    0.905
peak=    3.204 closest distance to " O   HOH Z  85 " =    2.062
peak=    3.204 closest distance to " O   HOH Z 297 " =    4.605
peak=    3.203 closest distance to " CE1 PHE A 155 " =    1.029
peak=    3.201 closest distance to " O   SER A 164 " =    1.147
peak=    3.199 closest distance to " O   HOH Z 256 " =    1.861
peak=    3.199 closest distance to " O   HOH Z 282 " =    1.877
peak=    3.195 closest distance to " O   HOH Z 111 " =    2.230
peak=    3.190 closest distance to " O   HOH Z 146 " =    2.144
peak=    3.187 closest distance to " ND2 ASN A  69 " =    1.646
peak=    3.187 closest distance to " CG AARG A 102 " =    1.003
peak=    3.181 closest distance to " O   VAL A 121 " =    0.943
peak=    3.180 closest distance to " CB  ARG A 138 " =    0.879
peak=    3.179 closest distance to " CB  ASN A 187 " =    1.273
peak=    3.178 closest distance to " N   SER A  28 " =    1.182
peak=    3.176 closest distance to " CG  GLN A 278 " =    1.034
peak=    3.175 closest distance to " O   ALA A  84 " =    1.654
peak=    3.169 closest distance to " O   HOH Z 413 " =    1.645
peak=    3.169 closest distance to " OG1 THR A 279 " =    2.074
peak=    3.162 closest distance to " O   HOH Z 395 " =    1.721
peak=    3.158 closest distance to " CB  LEU A 101 " =    1.730
peak=    3.157 closest distance to " CA  LEU A   5 " =    0.994
peak=    3.156 closest distance to " CB  ASN A  69 " =    0.795
peak=    3.155 closest distance to " N   SER A 271 " =    1.156
peak=    3.145 closest distance to " N   TYR A 247 " =    1.198
peak=    3.144 closest distance to " N   SER A 164 " =    1.245
peak=    3.143 closest distance to " NH2 ARG A  36 " =    1.981
peak=    3.141 closest distance to " O   THR A 157 " =    1.280
peak=    3.136 closest distance to " CA  ALA A 160 " =    1.083
peak=    3.136 closest distance to " CA  ASN A  74 " =    0.958
peak=    3.124 closest distance to " O   HOH Z 435 " =    2.057
peak=    3.119 closest distance to " CG2 THR A   4 " =    1.333
peak=    3.112 closest distance to " O   PHE A 283 " =    1.334
peak=    3.112 closest distance to " O   HOH Z  47 " =    1.633
peak=    3.108 closest distance to " CG2 THR A 279 " =    3.638
peak=    3.107 closest distance to " N   ALA A  34 " =    1.107
peak=    3.107 closest distance to " N   ASN A 187 " =    0.818
peak=    3.101 closest distance to " O   HOH Z 327 " =    2.400
peak=    3.101 closest distance to " OD1 ASN A  60 " =    0.916
peak=    3.096 closest distance to " CA  ALA A 100 " =    1.143
peak=    3.096 closest distance to " O   HOH Z 365 " =    2.904
peak=    3.094 closest distance to " O   HOH Z 368 " =    3.058
peak=    3.086 closest distance to " CE3 TRP A 274 " =    4.041
peak=    3.081 closest distance to " O   HOH Z 126 " =    1.917
peak=    3.068 closest distance to " N   ASP A 286 " =    1.033
peak=    3.066 closest distance to " O   HOH Z  44 " =    2.218
peak=    3.064 closest distance to " O   HOH Z 325 " =    2.285
peak=    3.054 closest distance to " CE2 TYR A 247 " =    1.074
peak=    3.053 closest distance to " O   THR A 220 " =    1.105
peak=    3.048 closest distance to " CE1 HIS A 108 " =    1.150
peak=    3.027 closest distance to " O   HOH Z 147 " =    1.582

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 232         
Filter by distance & map next to the model:
   mapped sites are within: 0.359 - 5.986
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 227 from: 232
   mapped sites are within: 0.730 - 5.986

peak=   -4.817 closest distance to " OD1 ASP A 107 " =    1.022
peak=   -4.521 closest distance to " CG  LEU A   5 " =    1.126
peak=   -4.415 closest distance to " CD  ARG A 138 " =    1.012
peak=   -4.325 closest distance to " O   SER A   3 " =    1.146
peak=   -4.235 closest distance to " CD1 PHE A  59 " =    2.038
peak=   -4.224 closest distance to " N   LEU A  25 " =    1.119
peak=   -4.177 closest distance to " ND2 ASN A  74 " =    0.751
peak=   -4.169 closest distance to " N   ARG A 275 " =    0.913
peak=   -4.151 closest distance to " O   HOH Z  41 " =    2.816
peak=   -4.115 closest distance to " O   HOH Z 265 " =    2.127
peak=   -4.097 closest distance to " OD1 ASN A 301 " =    0.743
peak=   -4.084 closest distance to " O   HOH Z 400 " =    0.983
peak=   -4.047 closest distance to " CD  LYS A 289 " =    2.386
peak=   -4.004 closest distance to " O   HOH Z 118 " =    1.761
peak=   -3.998 closest distance to " CG2BVAL A  41 " =    2.533
peak=   -3.985 closest distance to " CB  ASP A 286 " =    1.419
peak=   -3.929 closest distance to " CB  ALA A 291 " =    2.431
peak=   -3.922 closest distance to " CD  ARG A 269 " =    2.520
peak=   -3.916 closest distance to " CB  THR A  31 " =    0.850
peak=   -3.892 closest distance to " O   HOH Z 411 " =    4.756
peak=   -3.891 closest distance to " CD  ARG A  14 " =    3.018
peak=   -3.883 closest distance to " O   HOH Z 250 " =    1.141
peak=   -3.880 closest distance to " C   TYR A  30 " =    0.896
peak=   -3.872 closest distance to " N   SER A   3 " =    2.768
peak=   -3.855 closest distance to " O   HOH Z 103 " =    0.889
peak=   -3.853 closest distance to " O   HOH Z  92 " =    1.576
peak=   -3.851 closest distance to " CG  GLN A  73 " =    0.763
peak=   -3.843 closest distance to " CA  GLU A 277 " =    0.910
peak=   -3.842 closest distance to " O   HOH Z 155 " =    1.557
peak=   -3.830 closest distance to " O   HOH Z   6 " =    1.422
peak=   -3.825 closest distance to " CG1 VAL A 112 " =    2.672
peak=   -3.818 closest distance to " O   HOH Z 329 " =    1.557
peak=   -3.814 closest distance to " O   PRO A 198 " =    1.202
peak=   -3.812 closest distance to " OD2 ASP A  50 " =    2.142
peak=   -3.801 closest distance to " OD1 ASP A  65 " =    1.183
peak=   -3.796 closest distance to " CG  TYR A 169 " =    2.330
peak=   -3.796 closest distance to " O   ARG A  56 " =    3.958
peak=   -3.792 closest distance to " O   HOH Z 407 " =    1.152
peak=   -3.783 closest distance to " O   HOH Z  53 " =    0.822
peak=   -3.774 closest distance to " CD  GLN A  77 " =    0.882
peak=   -3.772 closest distance to " CA  GLY A 241 " =    2.281
peak=   -3.765 closest distance to " O   HOH Z 151 " =    0.951
peak=   -3.762 closest distance to " O   SER A  28 " =    1.082
peak=   -3.733 closest distance to " CG2 VAL A 230 " =    1.052
peak=   -3.730 closest distance to " O   HOH Z 258 " =    1.947
peak=   -3.721 closest distance to " O   HOH Z 203 " =    1.049
peak=   -3.702 closest distance to " O   HOH Z 166 " =    1.383
peak=   -3.693 closest distance to " O   HOH Z 153 " =    2.080
peak=   -3.692 closest distance to " CD1 LEU A   5 " =    1.391
peak=   -3.687 closest distance to " OG  SER A 288 " =    1.233
peak=   -3.686 closest distance to " N   ALA A  34 " =    2.524
peak=   -3.675 closest distance to " O   VAL A 121 " =    0.922
peak=   -3.652 closest distance to " CE3 TRP A  70 " =    1.166
peak=   -3.650 closest distance to " O   HOH Z  54 " =    1.441
peak=   -3.633 closest distance to " N   SER A 212 " =    1.620
peak=   -3.632 closest distance to " O   HOH Z  10 " =    1.995
peak=   -3.630 closest distance to " O   GLN A  11 " =    0.820
peak=   -3.629 closest distance to " O   HOH Z 141 " =    1.533
peak=   -3.615 closest distance to " CD  GLN A 223 " =    1.332
peak=   -3.610 closest distance to " N   ASP A 191 " =    1.378
peak=   -3.603 closest distance to " O   HOH Z 426 " =    0.858
peak=   -3.597 closest distance to " CD1 ILE A 151 " =    2.372
peak=   -3.595 closest distance to " SG  CYS A 254 " =    2.862
peak=   -3.587 closest distance to " CZ  TYR A 116 " =    1.291
peak=   -3.585 closest distance to " O   ASP A 298 " =    1.472
peak=   -3.581 closest distance to " CA  SER A 164 " =    1.971
peak=   -3.575 closest distance to " O   HOH Z 348 " =    1.726
peak=   -3.571 closest distance to " O   HOH Z 269 " =    1.167
peak=   -3.561 closest distance to " O   HOH Z 251 " =    4.331
peak=   -3.561 closest distance to " O   HOH Z 195 " =    1.514
peak=   -3.550 closest distance to " OG  SER A  32 " =    1.557
peak=   -3.550 closest distance to " O   HOH Z 216 " =    0.915
peak=   -3.548 closest distance to " O   HOH Z  40 " =    3.079
peak=   -3.543 closest distance to " O   HOH Z 222 " =    1.160
peak=   -3.536 closest distance to " CD  GLN A  55 " =    0.914
peak=   -3.531 closest distance to " CA  VAL A 197 " =    1.125
peak=   -3.529 closest distance to " CG1 VAL A 232 " =    2.207
peak=   -3.525 closest distance to " C   LEU A 101 " =    1.055
peak=   -3.510 closest distance to " CB  ALA A   9 " =    2.581
peak=   -3.506 closest distance to " CZ  TYR A  68 " =    1.018
peak=   -3.504 closest distance to " N   ALA A  51 " =    1.617
peak=   -3.501 closest distance to " O   HOH Z 428 " =    1.242
peak=   -3.501 closest distance to " O   HOH Z 186 " =    2.098
peak=   -3.499 closest distance to " CG2 VAL A 202 " =    2.396
peak=   -3.477 closest distance to " CD2 TYR A  30 " =    2.516
peak=   -3.466 closest distance to " CA  LEU A 143 " =    0.991
peak=   -3.466 closest distance to " O   HOH Z 384 " =    1.743
peak=   -3.465 closest distance to " O   HOH Z 314 " =    1.122
peak=   -3.462 closest distance to " O   HOH Z 144 " =    0.968
peak=   -3.460 closest distance to " ND2 ASN A 249 " =    1.136
peak=   -3.459 closest distance to " O   HOH Z 207 " =    1.758
peak=   -3.449 closest distance to " CA  ALA A   8 " =    1.386
peak=   -3.448 closest distance to " CG2 ILE A 120 " =    1.105
peak=   -3.441 closest distance to " C   TRP A 274 " =    1.030
peak=   -3.431 closest distance to " O   HOH Z 422 " =    1.373
peak=   -3.428 closest distance to " CE2 PHE A 283 " =    2.631
peak=   -3.424 closest distance to " O   HOH Z 122 " =    0.969
peak=   -3.423 closest distance to " OD1 ASN A  69 " =    1.050
peak=   -3.422 closest distance to " O   HOH Z 124 " =    1.634
peak=   -3.416 closest distance to " O   HOH Z 361 " =    4.322
peak=   -3.416 closest distance to " O   ASN A 285 " =    2.427
peak=   -3.407 closest distance to " N   ALA A 184 " =    1.116
peak=   -3.401 closest distance to " O   HOH Z  65 " =    1.679
peak=   -3.399 closest distance to " O   ASP A  27 " =    1.221
peak=   -3.396 closest distance to " O   HOH Z 109 " =    1.280
peak=   -3.392 closest distance to " N   PHE A  59 " =    1.158
peak=   -3.387 closest distance to " CB  SER A 276 " =    0.982
peak=   -3.385 closest distance to " CG  PRO A 243 " =    1.781
peak=   -3.381 closest distance to " NH2 ARG A  36 " =    1.167
peak=   -3.381 closest distance to " CG1 VAL A 296 " =    1.142
peak=   -3.377 closest distance to " NE2 GLN A  58 " =    1.929
peak=   -3.373 closest distance to " O   HOH Z 257 " =    1.597
peak=   -3.373 closest distance to " OD1 ASN A 249 " =    1.237
peak=   -3.372 closest distance to " O   THR A  82 " =    1.691
peak=   -3.369 closest distance to " OE2 GLU A 277 " =    2.776
peak=   -3.368 closest distance to " CD2 LEU A 228 " =    2.617
peak=   -3.368 closest distance to " CB  SER A  12 " =    0.998
peak=   -3.365 closest distance to " C   THR A 264 " =    1.236
peak=   -3.364 closest distance to " O   GLY A 196 " =    1.144
peak=   -3.363 closest distance to " O   GLY A  75 " =    1.666
peak=   -3.360 closest distance to " O   ALA A  43 " =    1.957
peak=   -3.360 closest distance to " NZ  LYS A 119 " =    2.426
peak=   -3.360 closest distance to " O   HOH Z  43 " =    1.786
peak=   -3.359 closest distance to " CB  PHE A 130 " =    1.141
peak=   -3.359 closest distance to " O   HOH Z  35 " =    2.650
peak=   -3.347 closest distance to " ND2 ASN A  39 " =    1.569
peak=   -3.345 closest distance to " CE3 TRP A 274 " =    2.149
peak=   -3.343 closest distance to " O   HOH Z 329 " =    0.975
peak=   -3.339 closest distance to " CA  GLY A  98 " =    2.208
peak=   -3.338 closest distance to " O   HOH Z  60 " =    1.672
peak=   -3.332 closest distance to " CG2 THR A 264 " =    2.129
peak=   -3.331 closest distance to " O   VAL A 189 " =    2.311
peak=   -3.320 closest distance to " N   SER A 134 " =    1.195
peak=   -3.318 closest distance to " O   TYR A  15 " =    2.174
peak=   -3.312 closest distance to " CD2 TYR A  15 " =    2.174
peak=   -3.312 closest distance to " ND2 ASN A 285 " =    2.487
peak=   -3.311 closest distance to " O   HOH Z 423 " =    1.017
peak=   -3.308 closest distance to " O   HOH Z 114 " =    1.695
peak=   -3.303 closest distance to " CB  ILE A 263 " =    2.405
peak=   -3.302 closest distance to " CG2AVAL A  41 " =    2.403
peak=   -3.294 closest distance to " CA  GLY A 241 " =    3.531
peak=   -3.291 closest distance to " O   HOH Z 352 " =    1.752
peak=   -3.289 closest distance to " O   HOH Z 290 " =    1.267
peak=   -3.285 closest distance to " OG  SER A   3 " =    1.126
peak=   -3.283 closest distance to " CG1 VAL A 153 " =    2.256
peak=   -3.282 closest distance to " NH1 ARG A  56 " =    1.075
peak=   -3.278 closest distance to " O   HOH Z 179 " =    2.220
peak=   -3.278 closest distance to " N   ASP A 298 " =    1.195
peak=   -3.265 closest distance to " CG1BVAL A  72 " =    2.593
peak=   -3.260 closest distance to " O   HOH Z 185 " =    2.573
peak=   -3.258 closest distance to " O   HOH Z 150 " =    0.763
peak=   -3.257 closest distance to " O   HOH Z 394 " =    1.720
peak=   -3.255 closest distance to " OE1 GLU A 236 " =    1.140
peak=   -3.255 closest distance to " O   HOH Z 156 " =    2.791
peak=   -3.249 closest distance to " O   HOH Z  52 " =    2.079
peak=   -3.245 closest distance to " O   HOH Z 351 " =    1.823
peak=   -3.244 closest distance to " O   HOH Z 273 " =    1.001
peak=   -3.242 closest distance to " O   ASN A 187 " =    1.741
peak=   -3.242 closest distance to " CG  ASP A 231 " =    0.785
peak=   -3.242 closest distance to " CB  SER A  26 " =    1.434
peak=   -3.242 closest distance to " O   HOH Z 197 " =    1.729
peak=   -3.239 closest distance to " O   LEU A 300 " =    2.375
peak=   -3.238 closest distance to " O   THR A  29 " =    1.006
peak=   -3.237 closest distance to " O   HOH Z   7 " =    1.389
peak=   -3.232 closest distance to " CB  ASP A 286 " =    2.449
peak=   -3.229 closest distance to " CD2 LEU A 237 " =    2.518
peak=   -3.229 closest distance to " O   HOH Z 171 " =    5.242
peak=   -3.228 closest distance to " OD2 ASP A 171 " =    2.022
peak=   -3.226 closest distance to " O   HOH Z 368 " =    1.487
peak=   -3.226 closest distance to " O   VAL A 174 " =    2.383
peak=   -3.223 closest distance to " O   HOH Z 137 " =    1.750
peak=   -3.223 closest distance to " CD2 TYR A 293 " =    1.703
peak=   -3.219 closest distance to " CD2 PHE A  61 " =    2.287
peak=   -3.214 closest distance to " OG  SER A  87 " =    1.965
peak=   -3.211 closest distance to " O   HOH Z 401 " =    1.311
peak=   -3.209 closest distance to " NE2 GLN A 278 " =    2.152
peak=   -3.206 closest distance to " CG2 ILE A  33 " =    2.638
peak=   -3.205 closest distance to " CE2 PHE A 218 " =    2.630
peak=   -3.204 closest distance to " OG1 THR A 251 " =    2.351
peak=   -3.199 closest distance to " N   MET A 185 " =    1.340
peak=   -3.194 closest distance to " CB  ALA A  43 " =    2.862
peak=   -3.194 closest distance to " CG  GLN A 103 " =    2.046
peak=   -3.193 closest distance to " N   GLN A 223 " =    1.179
peak=   -3.189 closest distance to " O   HOH Z 112 " =    0.871
peak=   -3.183 closest distance to " NZ  LYS A 289 " =    1.530
peak=   -3.174 closest distance to " ND2 ASN A 110 " =    1.099
peak=   -3.173 closest distance to " CB  ASN A  69 " =    1.337
peak=   -3.171 closest distance to " OG  SER A  63 " =    1.527
peak=   -3.170 closest distance to " N   SER A  62 " =    2.457
peak=   -3.168 closest distance to " CA  LYS A 119 " =    1.878
peak=   -3.167 closest distance to " N   VAL A 121 " =    1.314
peak=   -3.165 closest distance to " CD  GLN A  58 " =    0.730
peak=   -3.164 closest distance to " O   HOH Z 100 " =    1.213
peak=   -3.164 closest distance to " O   HOH Z 244 " =    1.381
peak=   -3.163 closest distance to " CZ  ARG A 259 " =    0.864
peak=   -3.152 closest distance to " CB  SER A  63 " =    3.299
peak=   -3.149 closest distance to " CB  TYR A 116 " =    2.360
peak=   -3.147 closest distance to " O   HOH Z  19 " =    2.454
peak=   -3.143 closest distance to " OG  SER A  87 " =    1.630
peak=   -3.142 closest distance to " O   HOH Z 295 " =    2.275
peak=   -3.140 closest distance to " O   HOH Z 134 " =    3.028
peak=   -3.138 closest distance to " CE  LYS A 117 " =    1.393
peak=   -3.137 closest distance to " CA  LEU A  25 " =    1.141
peak=   -3.132 closest distance to " O   HOH Z  70 " =    1.914
peak=   -3.132 closest distance to " CD1 ILE A 120 " =    1.134
peak=   -3.131 closest distance to " O   HOH Z  50 " =    1.360
peak=   -3.131 closest distance to " C   ALA A 165 " =    1.926
peak=   -3.127 closest distance to " CB  ALA A 291 " =    3.212
peak=   -3.121 closest distance to " C   MET A 188 " =    1.239
peak=   -3.120 closest distance to " CD2 PHE A  59 " =    2.075
peak=   -3.116 closest distance to " O   HOH Z  84 " =    1.376
peak=   -3.115 closest distance to " CG1 VAL A 197 " =    2.658
peak=   -3.114 closest distance to " OG  SER A 245 " =    0.889
peak=   -3.110 closest distance to " O   HOH Z 255 " =    0.856
peak=   -3.109 closest distance to " O   ASN A 148 " =    1.947
peak=   -3.107 closest distance to " CG  ARG A 259 " =    2.464
peak=   -3.105 closest distance to " O   HOH Z 216 " =    5.986
peak=   -3.104 closest distance to " CG1AVAL A 121 " =    1.219
peak=   -3.101 closest distance to " O   HOH Z 116 " =    4.666
peak=   -3.100 closest distance to " NH2AARG A 145 " =    1.647
peak=   -3.096 closest distance to " CE3 TRP A  70 " =    1.257
peak=   -3.093 closest distance to " CE  LYS A 119 " =    2.052
peak=   -3.092 closest distance to " CH2 TRP A  92 " =    1.125
peak=   -3.080 closest distance to " OG  SER A  26 " =    2.692
peak=   -3.054 closest distance to " OD1 ASN A  39 " =    1.330
peak=   -3.041 closest distance to " O   HOH Z 390 " =    1.263
peak=   -3.007 closest distance to " CD2 LEU A 237 " =    2.652

================= 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    :  0.5301 0.5211   6.316363e+00   6.305320e+00
   1_bss:  0.5255 0.5163   5.873690e+00   5.866296e+00
   1_xyz:  0.4786 0.4903   6.275586e+00   6.280607e+00
   1_adp:  0.4355 0.4824   5.932931e+00   5.969802e+00
   1_occ:  0.4347 0.4832   5.933072e+00   5.970419e+00
   2_bss:  0.4332 0.4784   5.934828e+00   5.970378e+00
   2_xyz:  0.3825 0.4570   6.161937e+00   6.245576e+00
   2_adp:  0.3784 0.4473   6.153873e+00   6.234894e+00
   2_occ:  0.3784 0.4477   6.154079e+00   6.235037e+00
   3_bss:  0.3778 0.4460   6.154651e+00   6.234193e+00
   3_xyz:  0.3179 0.3852   6.026041e+00   6.143890e+00
   3_adp:  0.2991 0.3722   5.985413e+00   6.121958e+00
   3_occ:  0.2990 0.3719   5.984843e+00   6.121676e+00
   4_bss:  0.2987 0.3704   5.982805e+00   6.121223e+00
   4_xyz:  0.2612 0.3269   5.871771e+00   6.031063e+00
   4_adp:  0.2372 0.3017   5.800598e+00   5.976425e+00
   4_occ:  0.2370 0.3021   5.800444e+00   5.976500e+00
   5_bss:  0.2370 0.3022   5.800959e+00   5.976943e+00
   5_xyz:  0.1922 0.2487   5.610628e+00   5.812193e+00
   5_adp:  0.1760 0.2316   5.534712e+00   5.743918e+00
   5_occ:  0.1757 0.2319   5.534815e+00   5.744665e+00
   5_bss:  0.1760 0.2322   5.535777e+00   5.744997e+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:  0.273  20.001   5.749   9.771   9.745   0.000   0.000   0.000
   1_xyz:  0.273  20.001   5.749   9.771   9.745   0.000   0.000   0.000
   1_adp:  0.273  20.001   5.749   9.771   9.745   0.000   0.000   0.000
   1_occ:  0.273  20.001   5.749   9.771   9.745   0.000   0.000   0.000
   2_bss:  0.329  80.000   3.053   5.616   6.059   0.000   0.000   0.000
   2_xyz:  0.329  80.000   3.053   5.616   6.059   0.000   0.000   0.000
   2_adp:  0.329  80.000   3.053   5.616   6.059   0.000   0.000   0.000
   2_occ:  0.329  80.000   3.053   5.616   6.059   0.000   0.000   0.000
   3_bss:  0.330  88.663   1.433   3.672   3.655   0.000   0.000   0.000
   3_xyz:  0.330  88.663   1.433   3.672   3.655   0.000   0.000   0.000
   3_adp:  0.330  88.663   1.433   3.672   3.655   0.000   0.000   0.000
   3_occ:  0.330  88.663   1.433   3.672   3.655   0.000   0.000   0.000
   4_bss:  0.331  80.001   0.882   2.600   2.441   0.000   0.000   0.000
   4_xyz:  0.331  80.001   0.882   2.600   2.441   0.000   0.000   0.000
   4_adp:  0.331  80.001   0.882   2.600   2.441   0.000   0.000   0.000
   4_occ:  0.331  80.001   0.882   2.600   2.441   0.000   0.000   0.000
   5_bss:  0.335  90.697   0.466   1.723   1.975   0.000   0.000   0.000
   5_xyz:  0.335  90.697   0.466   1.723   1.975   0.000   0.000   0.000
   5_adp:  0.335  90.697   0.466   1.723   1.975   0.000   0.000   0.000
   5_occ:  0.335  90.697   0.466   1.723   1.975   0.000   0.000   0.000
   5_bss:  0.342  91.807  -0.844   0.055   0.790   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.826 0.2650  0.3023    86198.392
   1_bss:  68.831 0.2776  0.3976    85487.355
   1_xyz:  60.756 0.3827  0.5449    73095.347
   1_adp:  60.106 0.3908  0.6421    71802.917
   1_occ:  60.366 0.3874  0.6350    72282.828
   2_bss:  60.224 0.3893  0.5743    72101.097
   2_xyz:  56.117 0.4409  0.6512    63203.412
   2_adp:  52.232 0.4918  0.7239    58898.581
   2_occ:  52.287 0.4911  0.7228    59008.470
   3_bss:  52.185 0.4923  0.6791    58756.313
   3_xyz:  42.638 0.6110  0.8367    42717.073
   3_adp:  40.548 0.6365  0.8510    39722.584
   3_occ:  40.537 0.6366  0.8504    39634.070
   4_bss:  40.420 0.6378  0.8254    39274.875
   4_xyz:  34.545 0.7065  0.8916    29521.656
   4_adp:  31.456 0.7418  0.8991    24951.312
   4_occ:  31.453 0.7419  0.8984    24951.273
   5_bss:  31.447 0.7420  0.8804    24978.589
   5_xyz:  25.221 0.8088  0.9329    16331.179
   5_adp:  22.649 0.8358  0.9322    13923.024
   5_occ:  22.672 0.8356  0.9320    13963.736
   5_bss:  22.682 0.8355  0.9328    13976.113
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.5039e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.5039e+01
   1_xyz:   1.801  0.014  0.112 18.520  0.008  4.125   1.6089e-01
   1_adp:   1.801  0.014  0.112 18.520  0.008  4.125   1.6089e-01
   1_occ:   1.801  0.014  0.112 18.520  0.008  4.125   1.6089e-01
   2_bss:   1.801  0.014  0.112 18.520  0.008  4.125   1.6089e-01
   2_xyz:   1.404  0.010  0.096 17.536  0.005  4.110   1.1719e-01
   2_adp:   1.404  0.010  0.096 17.536  0.005  4.110   1.1719e-01
   2_occ:   1.404  0.010  0.096 17.536  0.005  4.110   1.1719e-01
   3_bss:   1.404  0.010  0.096 17.536  0.005  4.110   1.1719e-01
   3_xyz:   1.409  0.011  0.105 17.106  0.005  4.114   1.2024e-01
   3_adp:   1.409  0.011  0.105 17.106  0.005  4.114   1.2024e-01
   3_occ:   1.409  0.011  0.105 17.106  0.005  4.114   1.2024e-01
   4_bss:   1.409  0.011  0.105 17.106  0.005  4.114   1.2024e-01
   4_xyz:   1.053  0.008  0.075 15.748  0.004  4.133   7.4100e-02
   4_adp:   1.053  0.008  0.075 15.748  0.004  4.133   7.4100e-02
   4_occ:   1.053  0.008  0.075 15.748  0.004  4.133   7.4100e-02
   5_bss:   1.053  0.008  0.075 15.748  0.004  4.133   7.4100e-02
   5_xyz:   1.266  0.011  0.094 15.807  0.004  4.136   9.4065e-02
   5_adp:   1.266  0.011  0.094 15.807  0.004  4.136   9.4065e-02
   5_occ:   1.266  0.011  0.094 15.807  0.004  4.136   9.4065e-02
   5_bss:   1.266  0.011  0.094 15.807  0.004  4.136   9.4065e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.1355e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.1355e+00
   1_xyz:  14.715  0.122  0.460 87.684  0.056  2.165   1.0967e-01
   1_adp:  14.715  0.122  0.460 87.684  0.056  2.165   1.0967e-01
   1_occ:  14.715  0.122  0.460 87.684  0.056  2.165   1.0967e-01
   2_bss:  14.715  0.122  0.460 87.684  0.056  2.165   1.0967e-01
   2_xyz:   8.559  0.065  0.318 88.042  0.034  1.942   6.4011e-02
   2_adp:   8.559  0.065  0.318 88.042  0.034  1.942   6.4011e-02
   2_occ:   8.559  0.065  0.318 88.042  0.034  1.942   6.4011e-02
   3_bss:   8.559  0.065  0.318 88.042  0.034  1.942   6.4011e-02
   3_xyz:   9.729  0.078  0.377 86.763  0.026  2.020   9.9123e-02
   3_adp:   9.729  0.078  0.377 86.763  0.026  2.020   9.9123e-02
   3_occ:   9.729  0.078  0.377 86.763  0.026  2.020   9.9123e-02
   4_bss:   9.729  0.078  0.377 86.763  0.026  2.020   9.9123e-02
   4_xyz:   7.200  0.065  0.238 80.929  0.038  2.160   6.1684e-02
   4_adp:   7.200  0.065  0.238 80.929  0.038  2.160   6.1684e-02
   4_occ:   7.200  0.065  0.238 80.929  0.038  2.160   6.1684e-02
   5_bss:   7.200  0.065  0.238 80.929  0.038  2.160   6.1684e-02
   5_xyz:   8.313  0.059  0.415 82.102  0.029  2.140   7.1866e-02
   5_adp:   8.313  0.059  0.415 82.102  0.029  2.140   7.1866e-02
   5_occ:   8.313  0.059  0.415 82.102  0.029  2.140   7.1866e-02
   5_bss:   8.313  0.059  0.415 82.102  0.029  2.140   7.1866e-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: 150.43   0.00  21.52 107.39   0.00  19.76 150.43   0.00  31.15
   1_occ: 150.43   0.00  21.52 107.39   0.00  19.76 150.43   0.00  31.15
   2_bss: 150.43   0.00  21.52 107.39   0.00  19.76 150.43   0.00  31.15
   2_xyz: 150.43   0.00  21.52 107.39   0.00  19.76 150.43   0.00  31.15
   2_adp: 148.60   0.00  17.87  74.77   0.00  16.04 148.60   0.00  27.82
   2_occ: 148.60   0.00  17.87  74.77   0.00  16.04 148.60   0.00  27.82
   3_bss: 148.60   0.00  17.87  74.77   0.00  16.04 148.60   0.00  27.82
   3_xyz: 148.60   0.00  17.87  74.77   0.00  16.04 148.60   0.00  27.82
   3_adp: 147.64   0.00  17.32 104.67   0.00  14.81 147.64   0.00  31.03
   3_occ: 147.64   0.00  17.32 104.67   0.00  14.81 147.64   0.00  31.03
   4_bss: 147.64   0.00  17.32 104.67   0.00  14.81 147.64   0.00  31.03
   4_xyz: 147.64   0.00  17.32 104.67   0.00  14.81 147.64   0.00  31.03
   4_adp: 144.53   0.00  17.15  91.33   0.00  12.91 144.53   0.00  40.23
   4_occ: 144.53   0.00  17.15  91.33   0.00  12.91 144.53   0.00  40.23
   5_bss: 144.53   0.00  17.15  91.33   0.00  12.91 144.53   0.00  40.23
   5_xyz: 144.53   0.00  17.15  91.33   0.00  12.91 144.53   0.00  40.23
   5_adp: 135.11   0.00  16.45  97.98   0.00  11.37 135.11   0.00  44.10
   5_occ: 135.11   0.00  16.45  97.98   0.00  11.37 135.11   0.00  44.10
   5_bss: 136.53   1.42  17.86  99.40   1.42  12.79 136.53   1.42  45.52
------------------------------------------------------------------------
 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:    1.208    0.027    0.411
   1_adp:    1.208    0.027    0.411
   1_occ:    1.208    0.027    0.411
   2_bss:    1.208    0.027    0.411
   2_xyz:    1.624    0.058    0.583
   2_adp:    1.624    0.058    0.583
   2_occ:    1.624    0.058    0.583
   3_bss:    1.624    0.058    0.583
   3_xyz:    1.912    0.034    0.781
   3_adp:    1.912    0.034    0.781
   3_occ:    1.912    0.034    0.781
   4_bss:    1.912    0.034    0.781
   4_xyz:    1.918    0.045    0.866
   4_adp:    1.918    0.045    0.866
   4_occ:    1.918    0.045    0.866
   5_bss:    1.918    0.045    0.866
   5_xyz:    2.039    0.045    0.980
   5_adp:    2.039    0.045    0.980
   5_occ:    2.039    0.045    0.980
   5_bss:    2.039    0.045    0.980
------------------------------------------------------------------------

CPU time actual refinement: 370.88


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/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_1088/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1088/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 370.72 
  Macro-tasks:
    bulk solvent and scale       = 68.00  
    individual site refinement   = 147.86 
    weights calculation          = 32.55  
    collect and process          = 6.20   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 254.71 
  Micro-tasks:
    mask                            = 2.72   
    f_calc                          = 110.70 
    alpha_beta                      = 8.41   
    target                          = 1.20   
    gradients_wrt_atomic_parameters = 115.66 
    fmodel                         = 10.72  
    r_factors                      = 0.39   
    phase_errors                   = 10.04  
    foms                           = 0.28   
    TOTAL for micro-tasks          = 260.12 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.172 micro seconds
Total CPU time: 6.40 minutes
from_scatterers_fft:    630 calls, 110.21 s
gradients_fft:          574 calls, 104.51 s

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

# Date 2008-01-16 Time 03:09:46 PST -0800 (1200481786.51 s)
Start R-work = 0.5301, R-free = 0.5211 (no bulk solvent and anisotropic scale)
Final R-work = 0.1901, R-free = 0.2473 (no bulk solvent and anisotropic scale)

Start R-work = 0.5255, R-free = 0.5163
Final R-work = 0.1760, R-free = 0.2322