# Date 2008-01-16 Time 03:21:37 PST -0800 (1200482497.30 s)
#phil __OFF__

Command line arguments: "../1207.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 31086
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1207

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 48.1033, 87.6859, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 48.1033, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2734 2.0311
Completeness in resolution range: 0.973173
Completeness with d_max=infinity: 0.970089

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2734
                             d_min =   2.0311

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 48.1033, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2734 2.0311
Completeness in resolution range: 0.973173
Completeness with d_max=infinity: 0.970089

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2738 -  4.3454 [2112/2139]  1902   210   9.9%
  bin  2:  4.3454 -  3.4623 [2030/2046]  1826   204  10.0%
  bin  3:  3.4623 -  3.0285 [2005/2024]  1802   203  10.1%
  bin  4:  3.0285 -  2.7534 [1987/2017]  1793   194   9.8%
  bin  5:  2.7534 -  2.5570 [1961/1980]  1761   200  10.2%
  bin  6:  2.5570 -  2.4069 [1962/1987]  1769   193   9.8%
  bin  7:  2.4069 -  2.2868 [1968/2000]  1772   196  10.0%
  bin  8:  2.2868 -  2.1875 [1933/1965]  1737   196  10.1%
  bin  9:  2.1875 -  2.1035 [1940/1982]  1746   194  10.0%
  bin 10:  2.1035 -  2.0311 [1691/1989]  1522   169  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.33 -     2.04: 3
        2.04 -     2.76: 338
        2.76 -     3.47: 4472
        3.47 -     4.19: 9125
        4.19 -     4.90: 13596
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.327 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.702 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 206 " - " O   HOH Z 342 "  2.061 3.040 -x+1/2,-y+1,z+1/2
  " OG  SER A 245 " - " O   HOH Z 202 "  2.148 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 27529 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_1207/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/model_refine_001.geo

CPU time processing inputs: 9.15


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 48.10325 87.68585 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 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5221   r_free= 0.5029   ksol= 0.00   Bsol= 0.00   scale= 0.743    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.312189                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2738 -  4.8463 0.99   1374  153 0.4296 0.4238      6.6543      6.6306|
|  2:  4.8463 -  3.8672 0.99   1320  145 0.4669 0.4971      6.8979       6.954|
|  3:  3.8672 -  3.3845 0.99   1300  145 0.5051 0.4589      6.7668      6.7279|
|  4:  3.3845 -  3.0778 0.99   1286  144 0.5275 0.4744      6.5944       6.519|
|  5:  3.0778 -  2.8587 0.99   1271  140 0.5431 0.5155      6.4111      6.4119|
|  6:  2.8587 -  2.6911 0.99   1277  143 0.5517 0.5292      6.3231      6.2572|
|  7:  2.6911 -  2.5570 0.99   1256  141 0.5355 0.4478      6.2578      6.1836|
|  8:  2.5570 -  2.4462 0.98   1268  140 0.5542 0.5109      6.2073      6.2024|
|  9:  2.4462 -  2.3524 0.98   1269  138 0.5483 0.6429      6.1318      6.1675|
| 10:  2.3524 -  2.2715 0.99   1236  137 0.5712 0.5680      6.1395      6.1519|
| 11:  2.2715 -  2.2006 0.99   1265  147 0.5525 0.5514      6.0554      6.1133|
| 12:  2.2006 -  2.1379 0.97   1249  129 0.5514 0.4832      6.0007      6.0115|
| 13:  2.1379 -  2.0818 0.99   1237  141 0.5513 0.4912      5.8989      5.8697|
| 14:  2.0818 -  2.0311 0.80   1022  116 0.5622 0.5294      5.8543       5.767|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2738 -  4.8463  1374   153  0.62  40.70   0.76     0.66      96200.05|
|  2:  4.8463 -  3.8672  1320   145  0.62  41.98   0.83     0.67     137509.54|
|  3:  3.8672 -  3.3845  1300   145  0.52  50.61   0.76     0.61     143820.76|
|  4:  3.3845 -  3.0778  1286   144  0.41  58.59   0.75     0.50     122790.37|
|  5:  3.0778 -  2.8587  1271   140  0.36  62.87   0.69     0.43      92577.48|
|  6:  2.8587 -  2.6911  1277   143  0.36  63.27   0.67     0.40      76118.12|
|  7:  2.6911 -  2.5570  1256   141  0.33  65.24   0.70     0.37      68707.00|
|  8:  2.5570 -  2.4462  1268   140  0.23  72.55   0.70     0.27      68001.99|
|  9:  2.4462 -  2.3524  1269   138  0.13  80.00   0.67     0.15      65812.29|
| 10:  2.3524 -  2.2715  1236   137  0.09  82.93   0.68     0.11      61664.35|
| 11:  2.2715 -  2.2006  1265   147  0.16  77.91   0.71     0.20      54353.10|
| 12:  2.2006 -  2.1379  1249   129  0.23  72.54   0.71     0.28      47675.70|
| 13:  2.1379 -  2.0818  1237   141  0.24  72.38   0.69     0.28      40346.34|
| 14:  2.0818 -  2.0311  1022   116  0.14  79.94   0.67     0.15      35665.05|
|alpha:            min =        0.11 max =            0.67 mean =         0.37|
|beta:             min =    35665.05 max =       143820.76 mean =     80564.54|
|figures of merit: min =        0.00 max =            1.00 mean =         0.32|
|phase err.(work): min =        0.00 max =           90.00 mean =        65.32|
|phase err.(test): min =        0.00 max =           89.97 mean =        65.22|
|-----------------------------------------------------------------------------|

============================== 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 = 24.661896             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.751   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.424476              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 84.188   (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 |  1.159 -  1.533:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.533 -  1.907:       15 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.907 -  2.282:      157 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.282 -  2.656:      640 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.656 -  3.030:     1405 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.030 -  3.404:     2498 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.404 -  3.778:     3829 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.778 -  4.152:     4971 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.152 -  4.526:     6415 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.526 -  4.900:     7622 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.902 |
| 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  1.159 |       1.755 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    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 = 12.587)------------------------------------------|
|    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 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5255   r_free= 0.5088   ksol= 0.00   Bsol= 0.00   scale= 0.717    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.312713                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5169   r_free= 0.5000   ksol= 0.28   Bsol= 27.96   scale= 0.921   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,10.30,8.25,0.00,0.00,0.00); trace/3= 8.38                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.12 A                  |
| x-ray target function (ml) for work reflections: 6.310221                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.743207             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.389   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.927946              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.363   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5169      final r-factor (work) = 0.4587          |
| start r-factor (free) = 0.5000      final r-factor (free) = 0.4664          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 123.5066 = 21.74 * 0.50 * 6.3105 + 1.00 * 54.9015                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 68.2513 = 21.74 * 0.50 * 6.2625 + 1.00 * 0.1674                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4587      final r-factor (work) = 0.4181          |
| start r-factor (free) = 0.4664      final r-factor (free) = 0.4590          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.0887 = 1.93 * 1.00 * 6.2625 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.0151 = 1.93 * 1.00 * 6.2181 + 1.00 * 0.0270                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    135.26  17.46    None  None   None       |
|    all(noH): 2823   0      0.00    135.26  17.46    None  None   None       |
|    Sol.    : 438    0      0.00    135.26  28.12    None  None   None       |
|    Mac.    : 2385   0      0.00    97.60   15.50    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 -  13.526: 1434   |   5:    67.629 -  81.155:   29        |
|      1:    13.526 -  27.052:  823   |   6:    81.155 -  94.680:   10        |
|      2:    27.052 -  40.577:  319   |   7:    94.680 - 108.206:    7        |
|      3:    40.577 -  54.103:  143   |   8:   108.206 - 121.732:    0        |
|      4:    54.103 -  67.629:   55   |   9:   121.732 - 135.258:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4181 r_free = 0.4590             target_work(ml) = 6.210         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4170 r_free = 0.4593             target_work(ml) = 6.210         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4170   r_free= 0.4593   ksol= 0.28   Bsol= 27.96   scale= 1.066   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,10.30,8.25,0.00,0.00,0.00); trace/3= 8.38                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.75 A                  |
| x-ray target function (ml) for work reflections: 6.209576                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4167   r_free= 0.4561   ksol= 0.27   Bsol= 27.96   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.18,6.82,5.65,0.00,0.00,0.00); trace/3= 5.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.75 A                  |
| x-ray target function (ml) for work reflections: 6.211072                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.244094             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.074  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.740198              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.259  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4167      final r-factor (work) = 0.3497          |
| start r-factor (free) = 0.4561      final r-factor (free) = 0.4234          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.9601 = 19.24 * 0.50 * 6.2142 + 1.00 * 0.1669                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.2511 = 19.24 * 0.50 * 6.1440 + 1.00 * 0.1337                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3497      final r-factor (work) = 0.3388          |
| start r-factor (free) = 0.4234      final r-factor (free) = 0.4065          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5743 = 0.74 * 1.00 * 6.1440 + 1.00 * 0.0265                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5219 = 0.74 * 1.00 * 6.0916 + 1.00 * 0.0129                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    136.32  15.32    None  None   None       |
|    all(noH): 2823   0      0.00    136.32  15.32    None  None   None       |
|    Sol.    : 438    0      0.00    136.32  28.46    None  None   None       |
|    Mac.    : 2385   0      0.00    77.71   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 -  13.632: 1623   |   5:    68.162 -  81.794:   16        |
|      1:    13.632 -  27.265:  788   |   6:    81.794 -  95.426:    7        |
|      2:    27.265 -  40.897:  269   |   7:    95.426 - 109.059:    1        |
|      3:    40.897 -  54.529:   89   |   8:   109.059 - 122.691:    2        |
|      4:    54.529 -  68.162:   27   |   9:   122.691 - 136.323:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3388 r_free = 0.4065             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3387 r_free = 0.4070             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3387   r_free= 0.4070   ksol= 0.27   Bsol= 27.96   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.18,6.82,5.65,0.00,0.00,0.00); trace/3= 5.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.078125                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3379   r_free= 0.4058   ksol= 0.31   Bsol= 65.12   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.12,5.04,3.98,0.00,0.00,0.00); trace/3= 4.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.60 A                  |
| x-ray target function (ml) for work reflections: 6.078146                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.683396              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 112.384  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.474231              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.838  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3379      final r-factor (work) = 0.2916          |
| start r-factor (free) = 0.4058      final r-factor (free) = 0.3479          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.5316 = 7.68 * 0.50 * 6.0905 + 1.00 * 0.1337                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.2282 = 7.68 * 0.50 * 6.0233 + 1.00 * 0.0887                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2916      final r-factor (work) = 0.2776          |
| start r-factor (free) = 0.3479      final r-factor (free) = 0.3357          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8693 = 0.47 * 1.00 * 6.0233 + 1.00 * 0.0129                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8414 = 0.47 * 1.00 * 5.9372 + 1.00 * 0.0258                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 8      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.48  15.14    None  None   None       |
|    all(noH): 2823   0      0.00    134.48  15.14    None  None   None       |
|    Sol.    : 438    0      0.00    134.48  31.02    None  None   None       |
|    Mac.    : 2385   0      0.00    75.56   12.22    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 -  13.448: 1606   |   5:    67.239 -  80.687:   17        |
|      1:    13.448 -  26.896:  795   |   6:    80.687 -  94.135:    6        |
|      2:    26.896 -  40.343:  275   |   7:    94.135 - 107.583:    1        |
|      3:    40.343 -  53.791:   93   |   8:   107.583 - 121.030:    2        |
|      4:    53.791 -  67.239:   27   |   9:   121.030 - 134.478:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2776 r_free = 0.3357             target_work(ml) = 5.924         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2774 r_free = 0.3351             target_work(ml) = 5.923         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2774   r_free= 0.3351   ksol= 0.31   Bsol= 65.12   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.12,5.04,3.98,0.00,0.00,0.00); trace/3= 4.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.922725                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2768   r_free= 0.3344   ksol= 0.32   Bsol= 69.85   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.75,3.67,2.67,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.922581                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.714826              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.666  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.249671              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.158   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2768      final r-factor (work) = 0.2276          |
| start r-factor (free) = 0.3344      final r-factor (free) = 0.2842          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.0483 = 5.71 * 0.50 * 5.9353 + 1.00 * 0.0887                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.7730 = 5.71 * 0.50 * 5.8382 + 1.00 * 0.0908                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2276      final r-factor (work) = 0.2040          |
| start r-factor (free) = 0.2842      final r-factor (free) = 0.2588          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.3107 = 1.25 * 1.00 * 5.8382 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.1472 = 1.25 * 1.00 * 5.7043 + 1.00 * 0.0187                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    130.10  15.92    None  None   None       |
|    all(noH): 2823   0      0.00    130.10  15.92    None  None   None       |
|    Sol.    : 438    0      0.00    130.10  41.60    None  None   None       |
|    Mac.    : 2385   0      0.00    102.75  11.20    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 -  13.010: 1753   |   5:    65.052 -  78.063:   53        |
|      1:    13.010 -  26.021:  552   |   6:    78.063 -  91.073:   21        |
|      2:    26.021 -  39.031:  215   |   7:    91.073 - 104.083:    7        |
|      3:    39.031 -  52.042:  138   |   8:   104.083 - 117.094:    2        |
|      4:    52.042 -  65.052:   81   |   9:   117.094 - 130.104:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2040 r_free = 0.2588             target_work(ml) = 5.670         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2037 r_free = 0.2589             target_work(ml) = 5.669         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2037   r_free= 0.2589   ksol= 0.32   Bsol= 69.85   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.75,3.67,2.67,0.00,0.00,0.00); trace/3= 2.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.669452                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2037   r_free= 0.2592   ksol= 0.32   Bsol= 69.85   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.58,2.75,2.57,0.00,0.00,0.00); trace/3= 2.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.669433                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.606657              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.675  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.355420              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.887  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2037      final r-factor (work) = 0.1699          |
| start r-factor (free) = 0.2592      final r-factor (free) = 0.2211          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.3765 = 3.61 * 0.50 * 5.7035 + 1.00 * 0.0911                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.1642 = 3.61 * 0.50 * 5.5924 + 1.00 * 0.0792                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1699      final r-factor (work) = 0.1621          |
| start r-factor (free) = 0.2211      final r-factor (free) = 0.2134          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0062 = 0.36 * 1.00 * 5.5924 + 1.00 * 0.0185                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9741 = 0.36 * 1.00 * 5.4866 + 1.00 * 0.0240                               |
|-----------------------------------------------------------------------------|
| number of iterations = 10      |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    128.31  15.29    None  None   None       |
|    all(noH): 2823   0      0.00    128.31  15.29    None  None   None       |
|    Sol.    : 438    0      1.35    128.31  41.57    None  None   None       |
|    Mac.    : 2385   0      0.00    102.82  10.46    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.831: 1845   |   5:    64.157 -  76.988:   53        |
|      1:    12.831 -  25.663:  489   |   6:    76.988 -  89.819:   20        |
|      2:    25.663 -  38.494:  196   |   7:    89.819 - 102.651:    6        |
|      3:    38.494 -  51.325:  126   |   8:   102.651 - 115.482:    3        |
|      4:    51.325 -  64.157:   84   |   9:   115.482 - 128.313:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1621 r_free = 0.2134             target_work(ml) = 5.465         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1619 r_free = 0.2133             target_work(ml) = 5.464         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1619   r_free= 0.2133   ksol= 0.32   Bsol= 69.85   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.58,2.75,2.57,0.00,0.00,0.00); trace/3= 2.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.464246                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2738 -  4.8463 0.99   1374  153 0.1105 0.1521      5.5109      5.6887|
|  2:  4.8463 -  3.8672 0.99   1320  145 0.1077 0.1413      5.6545      5.8624|
|  3:  3.8672 -  3.3845 0.99   1300  145 0.1445 0.1906      5.7604        6.05|
|  4:  3.3845 -  3.0778 0.99   1286  144 0.1758 0.2075      5.7729      5.9136|
|  5:  3.0778 -  2.8587 0.99   1271  140 0.1970 0.2404      5.6704      5.8652|
|  6:  2.8587 -  2.6911 0.99   1277  143 0.1830 0.2659      5.5565      5.7233|
|  7:  2.6911 -  2.5570 0.99   1256  141 0.1823 0.2508      5.4928       5.726|
|  8:  2.5570 -  2.4462 0.98   1268  140 0.1824 0.2241      5.4507      5.6494|
|  9:  2.4462 -  2.3524 0.98   1269  138 0.1898 0.2567      5.4055       5.641|
| 10:  2.3524 -  2.2715 0.99   1236  137 0.1765 0.2531      5.3456      5.5218|
| 11:  2.2715 -  2.2006 0.99   1265  147 0.1877 0.2354      5.3229      5.5252|
| 12:  2.2006 -  2.1379 0.97   1249  129 0.1721 0.2309      5.2182      5.5539|
| 13:  2.1379 -  2.0818 0.99   1237  141 0.1781 0.2430      5.1559      5.3284|
| 14:  2.0818 -  2.0311 0.80   1022  116 0.1757 0.2417      5.0661       5.284|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2738 -  4.8463  1374   153  0.92  11.93   0.95     0.93      10591.89|
|  2:  4.8463 -  3.8672  1320   145  0.93  11.61   1.01     0.99      14260.17|
|  3:  3.8672 -  3.3845  1300   145  0.90  15.87   1.02     1.00      18016.11|
|  4:  3.3845 -  3.0778  1286   144  0.87  19.68   1.01     0.97      19174.02|
|  5:  3.0778 -  2.8587  1271   140  0.83  23.26   1.01     0.99      16611.44|
|  6:  2.8587 -  2.6911  1277   143  0.84  22.89   0.97     0.91      13345.61|
|  7:  2.6911 -  2.5570  1256   141  0.84  23.10   1.00     0.97      12316.12|
|  8:  2.5570 -  2.4462  1268   140  0.84  23.09   0.99     0.93      11229.29|
|  9:  2.4462 -  2.3524  1269   138  0.82  24.41   1.00     0.92      10542.28|
| 10:  2.3524 -  2.2715  1236   137  0.83  23.20   0.99     0.92       9246.73|
| 11:  2.2715 -  2.2006  1265   147  0.83  24.02   0.99     0.90       8606.16|
| 12:  2.2006 -  2.1379  1249   129  0.85  22.32   0.99     0.95       7545.01|
| 13:  2.1379 -  2.0818  1237   141  0.84  23.11   0.98     0.94       6642.40|
| 14:  2.0818 -  2.0311  1022   116  0.84  23.07   0.96     0.92       5435.34|
|alpha:            min =        0.90 max =            1.00 mean =         0.95|
|beta:             min =     5435.34 max =        19174.02 mean =     11809.86|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.96 mean =        20.69|
|phase err.(test): min =        0.00 max =           88.23 mean =        19.52|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1625   r_free= 0.2134   ksol= 0.33   Bsol= 78.87   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.65,0.18,0.48,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.465175                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.27 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1625   r_free= 0.2134   ksol= 0.33   Bsol= 78.87   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.65,0.18,0.48,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.465175                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2738 -  4.8463 0.99   1374  153 0.1131 0.1500      5.5196      5.6772|
|  2:  4.8463 -  3.8672 0.99   1320  145 0.1096 0.1414      5.6601      5.8683|
|  3:  3.8672 -  3.3845 0.99   1300  145 0.1449 0.1915      5.7634      6.0566|
|  4:  3.3845 -  3.0778 0.99   1286  144 0.1757 0.2072      5.7733      5.9141|
|  5:  3.0778 -  2.8587 0.99   1271  140 0.1972 0.2405      5.6706       5.866|
|  6:  2.8587 -  2.6911 0.99   1277  143 0.1827 0.2652      5.5558      5.7225|
|  7:  2.6911 -  2.5570 0.99   1256  141 0.1823 0.2512      5.4924      5.7263|
|  8:  2.5570 -  2.4462 0.98   1268  140 0.1819 0.2246      5.4494       5.649|
|  9:  2.4462 -  2.3524 0.98   1269  138 0.1895 0.2568      5.4041      5.6405|
| 10:  2.3524 -  2.2715 0.99   1236  137 0.1762 0.2534      5.3452      5.5211|
| 11:  2.2715 -  2.2006 0.99   1265  147 0.1875 0.2355      5.3221       5.525|
| 12:  2.2006 -  2.1379 0.97   1249  129 0.1717 0.2312      5.2186      5.5549|
| 13:  2.1379 -  2.0818 0.99   1237  141 0.1780 0.2431       5.156      5.3291|
| 14:  2.0818 -  2.0311 0.80   1022  116 0.1754 0.2410      5.0643      5.2822|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2738 -  4.8463  1374   153  0.92  11.69   0.95     0.92      10218.53|
|  2:  4.8463 -  3.8672  1320   145  0.93  11.54   1.01     0.98      14146.45|
|  3:  3.8672 -  3.3845  1300   145  0.90  15.95   1.01     1.00      18150.36|
|  4:  3.3845 -  3.0778  1286   144  0.87  19.71   1.00     0.96      19253.39|
|  5:  3.0778 -  2.8587  1271   140  0.83  23.29   1.00     0.98      16618.55|
|  6:  2.8587 -  2.6911  1277   143  0.84  22.88   0.97     0.90      13346.43|
|  7:  2.6911 -  2.5570  1256   141  0.84  23.11   0.99     0.97      12316.86|
|  8:  2.5570 -  2.4462  1268   140  0.84  23.07   0.98     0.92      11212.80|
|  9:  2.4462 -  2.3524  1269   138  0.82  24.37   0.99     0.92      10521.64|
| 10:  2.3524 -  2.2715  1236   137  0.83  23.20   0.98     0.92       9242.33|
| 11:  2.2715 -  2.2006  1265   147  0.83  24.02   0.98     0.89       8609.19|
| 12:  2.2006 -  2.1379  1249   129  0.85  22.36   0.98     0.94       7571.39|
| 13:  2.1379 -  2.0818  1237   141  0.84  23.10   0.97     0.93       6640.37|
| 14:  2.0818 -  2.0311  1022   116  0.84  23.00   0.95     0.91       5404.68|
|alpha:            min =        0.89 max =            1.00 mean =         0.94|
|beta:             min =     5404.68 max =        19253.39 mean =     11785.75|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.99 mean =        20.67|
|phase err.(test): min =        0.00 max =           89.88 mean =        19.47|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.587)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.11    130.43  17.40    None  None   None       |
|    all(noH): 2823   0      2.11    130.43  17.40    None  None   None       |
|    Sol.    : 438    0      3.47    130.43  43.68    None  None   None       |
|    Mac.    : 2385   0      2.11    104.93  12.58    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     2.115 -  14.946: 1845   |   5:    66.271 -  79.103:   53        |
|      1:    14.946 -  27.777:  489   |   6:    79.103 -  91.934:   20        |
|      2:    27.777 -  40.609:  196   |   7:    91.934 - 104.765:    6        |
|      3:    40.609 -  53.440:  126   |   8:   104.765 - 117.597:    3        |
|      4:    53.440 -  66.271:   84   |   9:   117.597 - 130.428:    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)= 365         
Filter by distance & map next to the model:
   mapped sites are within: 0.491 - 5.025
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 358 from: 365
   mapped sites are within: 0.740 - 5.025

peak=    6.158 closest distance to " O   HOH Z  84 " =    1.118
peak=    6.031 closest distance to " O   THR A  29 " =    0.768
peak=    6.008 closest distance to " OD1 ASN A 301 " =    1.074
peak=    5.951 closest distance to " O   HOH Z 120 " =    1.652
peak=    5.833 closest distance to " O   HOH Z 103 " =    0.918
peak=    5.794 closest distance to " NH1 ARG A 138 " =    1.074
peak=    5.675 closest distance to " CG2 VAL A 230 " =    1.331
peak=    5.634 closest distance to " O   GLN A  11 " =    1.044
peak=    5.580 closest distance to " O   HOH Z  57 " =    1.019
peak=    5.533 closest distance to " CG1 ILE A 234 " =    1.501
peak=    5.507 closest distance to " O   HOH Z 117 " =    2.020
peak=    5.485 closest distance to " CB  SER A  26 " =    0.957
peak=    5.452 closest distance to " O   HOH Z 102 " =    1.526
peak=    5.422 closest distance to " CD  ARG A 138 " =    1.178
peak=    5.417 closest distance to " O   HOH Z 159 " =    1.277
peak=    5.385 closest distance to " O   HOH Z 422 " =    1.374
peak=    5.283 closest distance to " O   HOH Z 426 " =    1.192
peak=    5.159 closest distance to " CB  SER A  63 " =    1.387
peak=    5.114 closest distance to " CG2 VAL A 296 " =    1.261
peak=    5.105 closest distance to " O   HOH Z  54 " =    1.527
peak=    5.084 closest distance to " O  BHOH Z 338 " =    1.316
peak=    5.009 closest distance to " CG  PRO A 280 " =    0.998
peak=    4.958 closest distance to " CD  ARG A 269 " =    0.836
peak=    4.949 closest distance to " OD1 ASN A  69 " =    0.913
peak=    4.795 closest distance to " CA  VAL A 230 " =    1.230
peak=    4.752 closest distance to " O   HOH Z  41 " =    0.872
peak=    4.738 closest distance to " O   ASP A 298 " =    0.852
peak=    4.712 closest distance to " CG  GLN A  77 " =    0.957
peak=    4.712 closest distance to " O   HOH Z 411 " =    3.222
peak=    4.620 closest distance to " NH1 ARG A 269 " =    0.903
peak=    4.605 closest distance to " CG1 ILE A 120 " =    1.191
peak=    4.584 closest distance to " O   HOH Z 342 " =    0.781
peak=    4.561 closest distance to " O   HOH Z 210 " =    1.687
peak=    4.517 closest distance to " CG  LEU A   5 " =    1.308
peak=    4.492 closest distance to " N   ASP A 298 " =    0.928
peak=    4.480 closest distance to " N   SER A 164 " =    0.936
peak=    4.444 closest distance to " NH1AARG A 145 " =    1.256
peak=    4.424 closest distance to " O   HOH Z 425 " =    2.008
peak=    4.407 closest distance to " CG AARG A 275 " =    1.330
peak=    4.366 closest distance to " CD2 LEU A 228 " =    1.351
peak=    4.347 closest distance to " NE  ARG A  36 " =    0.966
peak=    4.343 closest distance to " CA  ARG A 195 " =    1.262
peak=    4.333 closest distance to " C   ALA A 299 " =    0.828
peak=    4.325 closest distance to " O   HOH Z 388 " =    1.308
peak=    4.255 closest distance to " O   HOH Z 394 " =    1.940
peak=    4.250 closest distance to " O   HOH Z  68 " =    1.940
peak=    4.222 closest distance to " CG  PRO A  54 " =    1.326
peak=    4.217 closest distance to " CZ  PHE A 218 " =    1.152
peak=    4.200 closest distance to " O   HOH Z 431 " =    1.584
peak=    4.199 closest distance to " CG1BVAL A 121 " =    1.333
peak=    4.181 closest distance to " O   HOH Z 377 " =    1.922
peak=    4.155 closest distance to " CD  GLN A  88 " =    1.015
peak=    4.148 closest distance to " CG  ARG A 138 " =    1.411
peak=    4.127 closest distance to " CD ALYS A 290 " =    1.279
peak=    4.113 closest distance to " O   HOH Z 404 " =    1.719
peak=    4.082 closest distance to " CD  LYS A 289 " =    1.148
peak=    4.063 closest distance to " O   LEU A  25 " =    0.934
peak=    4.052 closest distance to " CD1 LEU A 297 " =    1.075
peak=    4.022 closest distance to " OE1 GLN A  73 " =    1.451
peak=    4.017 closest distance to " O   HOH Z 131 " =    0.908
peak=    4.013 closest distance to " CB  ALA A  34 " =    1.028
peak=    3.996 closest distance to " ND2 ASN A 301 " =    1.075
peak=    3.994 closest distance to " CB  ASN A 285 " =    0.980
peak=    3.991 closest distance to " CA  TRP A 274 " =    0.849
peak=    3.980 closest distance to " O   HOH Z  27 " =    1.277
peak=    3.958 closest distance to " NE2 HIS A 115 " =    1.230
peak=    3.940 closest distance to " O   HOH Z 139 " =    1.391
peak=    3.938 closest distance to " CB  ALA A 248 " =    1.475
peak=    3.934 closest distance to " O   HOH Z 137 " =    1.096
peak=    3.928 closest distance to " O   HOH Z 215 " =    1.399
peak=    3.919 closest distance to " CE3 TRP A  85 " =    1.202
peak=    3.912 closest distance to " CB  TYR A  30 " =    1.005
peak=    3.898 closest distance to " N   SER A 271 " =    1.152
peak=    3.896 closest distance to " CA  ARG A  66 " =    1.010
peak=    3.888 closest distance to " O   HOH Z 403 " =    2.092
peak=    3.885 closest distance to " CG  PRO A 198 " =    1.304
peak=    3.880 closest distance to " CG  LEU A 228 " =    1.424
peak=    3.852 closest distance to " NH1BARG A 102 " =    1.140
peak=    3.851 closest distance to " O   HOH Z 369 " =    1.983
peak=    3.850 closest distance to " O   VAL A 121 " =    0.876
peak=    3.847 closest distance to " CD  LYS A 166 " =    1.871
peak=    3.845 closest distance to " CB  TRP A 179 " =    1.487
peak=    3.829 closest distance to " O   HOH Z 132 " =    2.850
peak=    3.826 closest distance to " OG ASER A 134 " =    1.257
peak=    3.819 closest distance to " O   HOH Z 337 " =    1.520
peak=    3.818 closest distance to " O   HOH Z  63 " =    2.032
peak=    3.810 closest distance to " O   HOH Z 146 " =    2.060
peak=    3.793 closest distance to " CB  TRP A 266 " =    1.149
peak=    3.792 closest distance to " OD2 ASP A 298 " =    0.938
peak=    3.789 closest distance to " O   HOH Z 174 " =    1.556
peak=    3.785 closest distance to " O   HOH Z 126 " =    1.836
peak=    3.783 closest distance to " O   HOH Z 407 " =    2.480
peak=    3.781 closest distance to " CG  GLN A  11 " =    0.918
peak=    3.768 closest distance to " NH2 ARG A 156 " =    1.125
peak=    3.767 closest distance to " N   THR A  29 " =    0.947
peak=    3.766 closest distance to " O   HOH Z  85 " =    2.153
peak=    3.764 closest distance to " O   HOH Z  37 " =    1.255
peak=    3.761 closest distance to " CA  TYR A  30 " =    1.029
peak=    3.750 closest distance to " O   LYS A 117 " =    0.961
peak=    3.743 closest distance to " O   THR A 251 " =    1.206
peak=    3.741 closest distance to " CD  ARG A  36 " =    0.778
peak=    3.738 closest distance to " O   HOH Z 417 " =    1.514
peak=    3.729 closest distance to " CB  THR A 235 " =    1.613
peak=    3.728 closest distance to " O   GLU A   2 " =    1.685
peak=    3.720 closest distance to " O   THR A 294 " =    1.798
peak=    3.712 closest distance to " O   HOH Z 234 " =    1.809
peak=    3.707 closest distance to " CA  GLY A 196 " =    0.884
peak=    3.705 closest distance to " CA  GLY A 267 " =    0.913
peak=    3.705 closest distance to " O   PRO A 198 " =    1.648
peak=    3.704 closest distance to " OH  TYR A  68 " =    1.015
peak=    3.702 closest distance to " CB  MET A  47 " =    1.080
peak=    3.699 closest distance to " CB  GLN A 183 " =    1.128
peak=    3.682 closest distance to " CG2 THR A  31 " =    1.001
peak=    3.680 closest distance to " NE2 HIS A 108 " =    0.776
peak=    3.680 closest distance to " CB  GLN A  88 " =    1.257
peak=    3.678 closest distance to " O   HOH Z 395 " =    1.672
peak=    3.677 closest distance to " CB  LEU A 281 " =    0.902
peak=    3.676 closest distance to " CA  ALA A 154 " =    1.097
peak=    3.673 closest distance to " CD2 LEU A   5 " =    1.148
peak=    3.671 closest distance to " CD2 LEU A 297 " =    1.295
peak=    3.665 closest distance to " CB  PHE A  16 " =    1.221
peak=    3.664 closest distance to " OD2 ASP A  50 " =    1.297
peak=    3.664 closest distance to " O   HOH Z  47 " =    1.680
peak=    3.646 closest distance to " C   TRP A 274 " =    0.939
peak=    3.645 closest distance to " CB  VAL A 296 " =    1.069
peak=    3.641 closest distance to " O   HOH Z 124 " =    1.167
peak=    3.640 closest distance to " OH  TYR A 247 " =    1.045
peak=    3.639 closest distance to " O   ALA A  84 " =    1.281
peak=    3.634 closest distance to " NH2AARG A 145 " =    0.985
peak=    3.634 closest distance to " CA  ASN A 301 " =    0.740
peak=    3.632 closest distance to " CA  ASP A 191 " =    0.840
peak=    3.632 closest distance to " O   HOH Z 389 " =    2.183
peak=    3.630 closest distance to " O   HOH Z 158 " =    1.785
peak=    3.625 closest distance to " O   HOH Z 107 " =    1.132
peak=    3.623 closest distance to " N   GLU A 277 " =    0.762
peak=    3.612 closest distance to " CA  GLY A 147 " =    1.005
peak=    3.601 closest distance to " O   HOH Z  28 " =    1.645
peak=    3.600 closest distance to " CG2 ILE A 106 " =    1.094
peak=    3.600 closest distance to " CB  ARG A 259 " =    1.794
peak=    3.595 closest distance to " O   HOH Z 116 " =    2.143
peak=    3.590 closest distance to " OG1 THR A 279 " =    1.987
peak=    3.589 closest distance to " CB  ALA A 100 " =    1.700
peak=    3.589 closest distance to " O   HOH Z 261 " =    1.734
peak=    3.581 closest distance to " CB  ARG A 275 " =    0.805
peak=    3.580 closest distance to " O   HOH Z 350 " =    1.389
peak=    3.575 closest distance to " O   HOH Z 379 " =    1.845
peak=    3.574 closest distance to " CB  GLN A 223 " =    1.375
peak=    3.573 closest distance to " CZ  PHE A  38 " =    1.156
peak=    3.571 closest distance to " O   HOH Z 410 " =    0.964
peak=    3.568 closest distance to " CA  ALA A 100 " =    1.113
peak=    3.567 closest distance to " O   HOH Z 359 " =    1.885
peak=    3.563 closest distance to " O   HOH Z 234 " =    3.655
peak=    3.561 closest distance to " CB  TRP A 179 " =    1.331
peak=    3.560 closest distance to " O   HOH Z  88 " =    3.182
peak=    3.555 closest distance to " CA  THR A 246 " =    1.131
peak=    3.549 closest distance to " CB  ILE A 263 " =    1.021
peak=    3.544 closest distance to " O   HOH Z 272 " =    2.114
peak=    3.544 closest distance to " O   THR A 220 " =    1.054
peak=    3.544 closest distance to " O   HOH Z 297 " =    4.505
peak=    3.543 closest distance to " O   HOH Z 392 " =    2.654
peak=    3.542 closest distance to " O   HOH Z 133 " =    1.972
peak=    3.541 closest distance to " CA  ALA A  21 " =    1.505
peak=    3.537 closest distance to " CG2 THR A 221 " =    1.019
peak=    3.537 closest distance to " N   PHE A  59 " =    1.024
peak=    3.533 closest distance to " O   HOH Z   4 " =    1.707
peak=    3.529 closest distance to " O   HOH Z 174 " =    1.774
peak=    3.527 closest distance to " O   ASP A 200 " =    1.422
peak=    3.523 closest distance to " O   HOH Z  50 " =    2.476
peak=    3.522 closest distance to " CB  ALA A 114 " =    0.778
peak=    3.512 closest distance to " CG2 THR A  42 " =    0.860
peak=    3.511 closest distance to " CG1 VAL A 153 " =    1.259
peak=    3.506 closest distance to " CA  ARG A 102 " =    1.382
peak=    3.502 closest distance to " CB  GLU A   2 " =    0.960
peak=    3.501 closest distance to " CB  THR A  52 " =    1.085
peak=    3.499 closest distance to " O   HOH Z 261 " =    1.701
peak=    3.497 closest distance to " O   HOH Z 256 " =    1.910
peak=    3.497 closest distance to " CB  VAL A 202 " =    1.362
peak=    3.495 closest distance to " O   HOH Z 344 " =    2.769
peak=    3.495 closest distance to " CB  SER A  62 " =    4.107
peak=    3.492 closest distance to " O   HOH Z   9 " =    2.054
peak=    3.491 closest distance to " CA  ASN A 215 " =    1.027
peak=    3.486 closest distance to " O   HOH Z  44 " =    2.124
peak=    3.483 closest distance to " O   HOH Z 134 " =    2.578
peak=    3.482 closest distance to " O   PHE A 155 " =    0.839
peak=    3.473 closest distance to " CG  MET A 188 " =    0.796
peak=    3.471 closest distance to " N   TYR A 169 " =    1.134
peak=    3.467 closest distance to " CB  GLN A 103 " =    1.172
peak=    3.465 closest distance to " CA  ALA A 248 " =    1.222
peak=    3.462 closest distance to " CB  ASP A 124 " =    0.900
peak=    3.454 closest distance to " O   HOH Z 128 " =    1.433
peak=    3.452 closest distance to " CD  ARG A  14 " =    1.468
peak=    3.450 closest distance to " CB  SER A 273 " =    0.809
peak=    3.449 closest distance to " CA  TYR A  30 " =    0.966
peak=    3.447 closest distance to " O   HOH Z 117 " =    1.800
peak=    3.447 closest distance to " N   ASN A  39 " =    1.203
peak=    3.446 closest distance to " N   ALA A   1 " =    2.336
peak=    3.446 closest distance to " CB  PRO A  54 " =    1.008
peak=    3.444 closest distance to " O   PRO A  90 " =    1.551
peak=    3.443 closest distance to " CG2 THR A 220 " =    0.823
peak=    3.442 closest distance to " CA  ALA A 295 " =    1.028
peak=    3.440 closest distance to " O   HOH Z 193 " =    1.452
peak=    3.437 closest distance to " O   HOH Z 246 " =    1.398
peak=    3.430 closest distance to " CB AVAL A  41 " =    1.242
peak=    3.425 closest distance to " CD  LYS A  48 " =    1.140
peak=    3.421 closest distance to " CB  ALA A  10 " =    1.452
peak=    3.419 closest distance to " O   HOH Z 409 " =    2.812
peak=    3.418 closest distance to " CG  GLN A 183 " =    1.290
peak=    3.416 closest distance to " O   HOH Z 335 " =    1.144
peak=    3.415 closest distance to " N   GLN A  11 " =    0.860
peak=    3.415 closest distance to " CD ALYS A 290 " =    1.366
peak=    3.414 closest distance to " CA  SER A  87 " =    0.794
peak=    3.413 closest distance to " O   HOH Z  56 " =    2.127
peak=    3.413 closest distance to " O   HOH Z  99 " =    1.789
peak=    3.412 closest distance to " CB  PHE A 283 " =    0.897
peak=    3.412 closest distance to " O   HOH Z 139 " =    5.025
peak=    3.409 closest distance to " O   HOH Z 387 " =    3.065
peak=    3.405 closest distance to " O   HOH Z 423 " =    3.502
peak=    3.402 closest distance to " CA  LEU A 282 " =    1.004
peak=    3.402 closest distance to " O   HOH Z 293 " =    1.981
peak=    3.401 closest distance to " O   HOH Z  38 " =    2.705
peak=    3.399 closest distance to " CB  SER A 288 " =    1.623
peak=    3.398 closest distance to " OD1 ASN A  60 " =    1.018
peak=    3.394 closest distance to " O   HOH Z 111 " =    2.077
peak=    3.394 closest distance to " CG  MET A 185 " =    0.901
peak=    3.391 closest distance to " O   HOH Z 248 " =    1.548
peak=    3.390 closest distance to " CB  ILE A 199 " =    0.996
peak=    3.389 closest distance to " N   TYR A  15 " =    0.934
peak=    3.387 closest distance to " O   HOH Z  62 " =    1.845
peak=    3.376 closest distance to " O   GLY A 229 " =    1.088
peak=    3.373 closest distance to " O   HOH Z 301 " =    2.247
peak=    3.367 closest distance to " CE3 TRP A 274 " =    0.868
peak=    3.367 closest distance to " N   LYS A 166 " =    0.958
peak=    3.364 closest distance to " O   HOH Z 244 " =    1.799
peak=    3.361 closest distance to " O   HOH Z 153 " =    2.472
peak=    3.359 closest distance to " O   HOH Z 130 " =    1.146
peak=    3.356 closest distance to " O   HOH Z 106 " =    2.249
peak=    3.354 closest distance to " CG  GLN A 205 " =    1.137
peak=    3.354 closest distance to " O   SER A  26 " =    1.161
peak=    3.353 closest distance to " CA  ASP A 124 " =    0.779
peak=    3.350 closest distance to " O   HOH Z 361 " =    3.082
peak=    3.349 closest distance to " O   HOH Z 369 " =    2.751
peak=    3.348 closest distance to " O   HOH Z 416 " =    1.350
peak=    3.347 closest distance to " CG  LEU A 167 " =    1.024
peak=    3.344 closest distance to " O   HOH Z 271 " =    2.498
peak=    3.344 closest distance to " O   HOH Z 272 " =    1.295
peak=    3.337 closest distance to " CD2 TRP A 179 " =    2.549
peak=    3.336 closest distance to " CA  ILE A 120 " =    1.285
peak=    3.332 closest distance to " ND2 ASN A 215 " =    0.819
peak=    3.325 closest distance to " NH1 ARG A  56 " =    1.088
peak=    3.325 closest distance to " CB  SER A  62 " =    1.243
peak=    3.325 closest distance to " CB  TRP A 150 " =    1.529
peak=    3.325 closest distance to " CB  ASN A 301 " =    0.981
peak=    3.316 closest distance to " O   SER A 276 " =    1.343
peak=    3.312 closest distance to " CG  ARG A  36 " =    1.007
peak=    3.312 closest distance to " N   GLN A 278 " =    1.256
peak=    3.311 closest distance to " CB  PRO A 198 " =    1.185
peak=    3.304 closest distance to " O   HOH Z 411 " =    1.631
peak=    3.303 closest distance to " CB  ALA A 137 " =    1.271
peak=    3.299 closest distance to " OG  SER A 245 " =    1.672
peak=    3.298 closest distance to " O   HOH Z 296 " =    1.988
peak=    3.297 closest distance to " O   HOH Z 141 " =    1.741
peak=    3.293 closest distance to " CD2 TRP A 179 " =    1.231
peak=    3.288 closest distance to " CZ3 TRP A 266 " =    1.029
peak=    3.286 closest distance to " O   HOH Z 351 " =    1.238
peak=    3.284 closest distance to " O   HOH Z 418 " =    3.187
peak=    3.281 closest distance to " CB  LYS A 193 " =    1.231
peak=    3.279 closest distance to " O   HOH Z 146 " =    1.934
peak=    3.278 closest distance to " OE1 GLN A  58 " =    3.408
peak=    3.277 closest distance to " N   VAL A  67 " =    1.383
peak=    3.276 closest distance to " N   GLU A  53 " =    1.781
peak=    3.274 closest distance to " CG2 ILE A 109 " =    1.331
peak=    3.270 closest distance to " CB  ALA A 299 " =    1.019
peak=    3.262 closest distance to " O   HOH Z 119 " =    1.941
peak=    3.257 closest distance to " CB  GLN A  58 " =    1.444
peak=    3.253 closest distance to " CB  ASP A 140 " =    0.881
peak=    3.251 closest distance to " OE1 GLN A  58 " =    0.901
peak=    3.249 closest distance to " N   SER A   3 " =    0.970
peak=    3.244 closest distance to " CG  GLU A 277 " =    3.569
peak=    3.243 closest distance to " O   HOH Z  80 " =    2.569
peak=    3.238 closest distance to " N   ASN A 110 " =    1.164
peak=    3.232 closest distance to " CG  GLU A  37 " =    1.082
peak=    3.229 closest distance to " O   HOH Z 343 " =    2.565
peak=    3.229 closest distance to " N   TYR A 247 " =    1.052
peak=    3.227 closest distance to " OG BSER A  99 " =    3.136
peak=    3.224 closest distance to " NE2 HIS A  86 " =    1.309
peak=    3.224 closest distance to " CB  ALA A 104 " =    1.027
peak=    3.217 closest distance to " N   GLY A  75 " =    0.968
peak=    3.217 closest distance to " C   ARG A  79 " =    1.561
peak=    3.215 closest distance to " O   HOH Z 434 " =    2.043
peak=    3.215 closest distance to " CG2 VAL A 296 " =    1.568
peak=    3.214 closest distance to " O   HOH Z 154 " =    1.643
peak=    3.213 closest distance to " CD1 LEU A 167 " =    1.425
peak=    3.209 closest distance to " CB  ALA A   1 " =    1.204
peak=    3.207 closest distance to " O   HOH Z  59 " =    2.297
peak=    3.206 closest distance to " O   HOH Z 368 " =    1.694
peak=    3.205 closest distance to " CG  ASP A 231 " =    1.165
peak=    3.205 closest distance to " O   HOH Z  78 " =    1.976
peak=    3.205 closest distance to " OD2 ASP A 298 " =    3.300
peak=    3.203 closest distance to " CB  MET A  40 " =    0.810
peak=    3.201 closest distance to " O   HOH Z 428 " =    3.743
peak=    3.198 closest distance to " O   ASP A 124 " =    1.342
peak=    3.187 closest distance to " O   HOH Z 223 " =    1.544
peak=    3.186 closest distance to " CB  SER A  97 " =    1.828
peak=    3.181 closest distance to " CB  PHE A  16 " =    1.096
peak=    3.180 closest distance to " O   HOH Z  44 " =    2.137
peak=    3.179 closest distance to " O   HOH Z 368 " =    4.242
peak=    3.179 closest distance to " O   HOH Z   2 " =    3.645
peak=    3.178 closest distance to " CE1 TYR A 172 " =    1.194
peak=    3.178 closest distance to " CD  PRO A  54 " =    1.022
peak=    3.176 closest distance to " O   GLN A  55 " =    1.917
peak=    3.174 closest distance to " CB  SER A   3 " =    1.232
peak=    3.173 closest distance to " O   HOH Z 148 " =    1.896
peak=    3.171 closest distance to " CD  GLU A 236 " =    1.052
peak=    3.170 closest distance to " OG  SER A  22 " =    2.436
peak=    3.170 closest distance to " CG  GLU A 277 " =    2.909
peak=    3.169 closest distance to " O   HOH Z 221 " =    1.106
peak=    3.169 closest distance to " O   HOH Z  28 " =    2.029
peak=    3.167 closest distance to " OG  SER A  22 " =    2.490
peak=    3.166 closest distance to " O   HOH Z 132 " =    2.759
peak=    3.164 closest distance to " CB  CYS A 201 " =    1.354
peak=    3.163 closest distance to " NH2AARG A 190 " =    0.885
peak=    3.161 closest distance to " O   HOH Z 128 " =    2.384
peak=    3.160 closest distance to " ND2 ASN A 110 " =    1.464
peak=    3.158 closest distance to " O   HOH Z 191 " =    1.469
peak=    3.156 closest distance to " O   HOH Z 361 " =    2.966
peak=    3.156 closest distance to " OG  SER A  22 " =    2.751
peak=    3.153 closest distance to " O   HOH Z   1 " =    3.066
peak=    3.146 closest distance to " N   ASP A 231 " =    0.838
peak=    3.146 closest distance to " N   CYS A 260 " =    0.921
peak=    3.144 closest distance to " N   ALA A 256 " =    1.309
peak=    3.142 closest distance to " O   ARG A  14 " =    1.645
peak=    3.140 closest distance to " O   HOH Z  68 " =    2.417
peak=    3.137 closest distance to " O   HOH Z 327 " =    2.656
peak=    3.133 closest distance to " O   GLU A 277 " =    1.434
peak=    3.132 closest distance to " CA  LEU A   5 " =    1.024
peak=    3.129 closest distance to " O   HOH Z 221 " =    1.312
peak=    3.127 closest distance to " O   HOH Z  57 " =    2.746
peak=    3.127 closest distance to " O   HOH Z  34 " =    0.927
peak=    3.124 closest distance to " NE2 GLN A 278 " =    2.164
peak=    3.123 closest distance to " O   VAL A 189 " =    1.419
peak=    3.120 closest distance to " O   HOH Z  73 " =    2.342
peak=    3.120 closest distance to " O   SER A  87 " =    2.558
peak=    3.111 closest distance to " CG1 ILE A  20 " =    1.392
peak=    3.108 closest distance to " O   VAL A  72 " =    1.027
peak=    3.104 closest distance to " C   ILE A 106 " =    1.762
peak=    3.100 closest distance to " N   GLU A   2 " =    1.021
peak=    3.100 closest distance to " O   HOH Z 371 " =    1.389
peak=    3.096 closest distance to " O   HOH Z   5 " =    2.106
peak=    3.094 closest distance to " O   VAL A 232 " =    2.137
peak=    3.094 closest distance to " CZ  PHE A 192 " =    0.992
peak=    3.091 closest distance to " N   ASP A 286 " =    0.938
peak=    3.084 closest distance to " CG  GLN A  55 " =    1.572
peak=    3.068 closest distance to " CB  ASN A 148 " =    1.381
peak=    3.067 closest distance to " O   HOH Z 281 " =    2.710
peak=    3.058 closest distance to " O   HOH Z 149 " =    1.486
peak=    3.056 closest distance to " O   HOH Z 253 " =    1.859
peak=    3.048 closest distance to " O   HOH Z 299 " =    2.788
peak=    3.047 closest distance to " NZ  LYS A  48 " =    1.273

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 213         
Filter by distance & map next to the model:
   mapped sites are within: 0.201 - 5.593
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 208 from: 213
   mapped sites are within: 0.812 - 5.593

peak=   -5.237 closest distance to " CD  ARG A 138 " =    1.015
peak=   -4.519 closest distance to " CB  ALA A 291 " =    2.406
peak=   -4.497 closest distance to " N   ARG A 275 " =    0.930
peak=   -4.384 closest distance to " O   HOH Z 166 " =    1.298
peak=   -4.296 closest distance to " O   VAL A 121 " =    0.856
peak=   -4.232 closest distance to " O   HOH Z 411 " =    4.843
peak=   -4.221 closest distance to " O   HOH Z 422 " =    1.515
peak=   -4.189 closest distance to " NH2 ARG A  66 " =    1.148
peak=   -4.148 closest distance to " O   HOH Z 150 " =    0.859
peak=   -4.136 closest distance to " CD  GLN A 223 " =    1.350
peak=   -4.121 closest distance to " CG2 VAL A 230 " =    0.847
peak=   -4.120 closest distance to " N   SER A 134 " =    1.187
peak=   -4.117 closest distance to " CG  ASP A  50 " =    2.235
peak=   -4.111 closest distance to " O   HOH Z 216 " =    1.043
peak=   -4.070 closest distance to " CD  ARG A 269 " =    2.481
peak=   -4.030 closest distance to " CD2 LEU A 237 " =    2.580
peak=   -4.004 closest distance to " C   ASN A 285 " =    2.410
peak=   -3.985 closest distance to " O   HOH Z 250 " =    1.460
peak=   -3.983 closest distance to " C   THR A  29 " =    1.017
peak=   -3.981 closest distance to " O   HOH Z  52 " =    2.226
peak=   -3.981 closest distance to " CG2 VAL A 230 " =    2.687
peak=   -3.980 closest distance to " O   HOH Z 407 " =    1.119
peak=   -3.960 closest distance to " O   HOH Z 362 " =    4.383
peak=   -3.956 closest distance to " O   HOH Z  44 " =    1.989
peak=   -3.950 closest distance to " O   HOH Z 400 " =    0.980
peak=   -3.937 closest distance to " CD  GLN A  11 " =    1.143
peak=   -3.907 closest distance to " N   TYR A  68 " =    2.780
peak=   -3.907 closest distance to " O   HOH Z  64 " =    1.535
peak=   -3.896 closest distance to " O   SER A 276 " =    1.800
peak=   -3.893 closest distance to " O   HOH Z 388 " =    1.938
peak=   -3.889 closest distance to " CA  ASN A 127 " =    0.909
peak=   -3.866 closest distance to " CD1 LEU A   5 " =    1.523
peak=   -3.843 closest distance to " CA  ASP A 298 " =    1.282
peak=   -3.843 closest distance to " O   HOH Z  92 " =    1.516
peak=   -3.816 closest distance to " N   LEU A  25 " =    1.260
peak=   -3.789 closest distance to " O   HOH Z 103 " =    2.410
peak=   -3.789 closest distance to " O   HOH Z 184 " =    1.529
peak=   -3.786 closest distance to " CD  LYS A 289 " =    2.347
peak=   -3.781 closest distance to " N   SER A   3 " =    2.754
peak=   -3.773 closest distance to " OD1 ASN A 301 " =    0.841
peak=   -3.763 closest distance to " O   HOH Z 144 " =    1.349
peak=   -3.756 closest distance to " O   HOH Z 151 " =    1.034
peak=   -3.735 closest distance to " N   ALA A 226 " =    2.335
peak=   -3.686 closest distance to " O   SER A 135 " =    1.764
peak=   -3.686 closest distance to " NE2 GLN A  58 " =    2.910
peak=   -3.651 closest distance to " CG  ARG A 259 " =    2.435
peak=   -3.630 closest distance to " O   HOH Z  54 " =    1.180
peak=   -3.620 closest distance to " O   HOH Z 384 " =    1.559
peak=   -3.619 closest distance to " N   ASP A 286 " =    1.126
peak=   -3.615 closest distance to " O   HOH Z 231 " =    1.292
peak=   -3.603 closest distance to " O   TYR A  15 " =    1.899
peak=   -3.601 closest distance to " CG  ASP A 231 " =    1.006
peak=   -3.601 closest distance to " CD2 PHE A  59 " =    2.158
peak=   -3.594 closest distance to " N   ASP A 191 " =    1.325
peak=   -3.584 closest distance to " CD2 TYR A 293 " =    1.661
peak=   -3.584 closest distance to " O   HOH Z  13 " =    1.470
peak=   -3.579 closest distance to " CB  PHE A 130 " =    1.220
peak=   -3.577 closest distance to " CA  GLY A 241 " =    3.384
peak=   -3.573 closest distance to " CA  GLY A 241 " =    2.281
peak=   -3.557 closest distance to " N   ASP A 272 " =    1.288
peak=   -3.540 closest distance to " O   HOH Z 256 " =    1.708
peak=   -3.537 closest distance to " O   SER A 271 " =    2.143
peak=   -3.535 closest distance to " OD1 ASN A 249 " =    1.170
peak=   -3.535 closest distance to " OG  SER A  32 " =    1.413
peak=   -3.531 closest distance to " OG  SER A  87 " =    1.746
peak=   -3.531 closest distance to " CG2BVAL A  41 " =    2.361
peak=   -3.530 closest distance to " O   PRO A 198 " =    1.202
peak=   -3.528 closest distance to " O   HOH Z 183 " =    0.922
peak=   -3.525 closest distance to " CD2 PHE A  61 " =    2.110
peak=   -3.514 closest distance to " O   HOH Z 109 " =    3.789
peak=   -3.507 closest distance to " NH1AARG A 102 " =    1.727
peak=   -3.507 closest distance to " O   HOH Z 438 " =    2.778
peak=   -3.496 closest distance to " N   THR A 264 " =    1.508
peak=   -3.495 closest distance to " CG1 VAL A 112 " =    2.593
peak=   -3.493 closest distance to " CE  LYS A 119 " =    2.035
peak=   -3.492 closest distance to " O   HOH Z 265 " =    1.554
peak=   -3.481 closest distance to " O   HOH Z   7 " =    1.419
peak=   -3.478 closest distance to " NE2 HIS A  86 " =    1.043
peak=   -3.476 closest distance to " CA  PRO A 198 " =    1.095
peak=   -3.471 closest distance to " CG2 ILE A  49 " =    2.631
peak=   -3.466 closest distance to " O   HOH Z 335 " =    1.059
peak=   -3.462 closest distance to " CA  GLY A 229 " =    2.368
peak=   -3.454 closest distance to " O   HOH Z 221 " =    1.247
peak=   -3.453 closest distance to " O   HOH Z 174 " =    2.476
peak=   -3.452 closest distance to " O   ASN A 110 " =    1.655
peak=   -3.448 closest distance to " CA  SER A 164 " =    1.808
peak=   -3.447 closest distance to " O   HOH Z  43 " =    1.465
peak=   -3.444 closest distance to " O   HOH Z 108 " =    2.014
peak=   -3.438 closest distance to " CD  ARG A  14 " =    3.030
peak=   -3.435 closest distance to " CE  MET A 105 " =    2.382
peak=   -3.432 closest distance to " O   GLN A  11 " =    0.962
peak=   -3.432 closest distance to " O   HOH Z 186 " =    1.401
peak=   -3.431 closest distance to " O   HOH Z 394 " =    1.935
peak=   -3.425 closest distance to " O   HOH Z 198 " =    1.419
peak=   -3.421 closest distance to " O   HOH Z  31 " =    2.509
peak=   -3.420 closest distance to " O   HOH Z 272 " =    0.986
peak=   -3.416 closest distance to " CB  ALA A 161 " =    2.709
peak=   -3.408 closest distance to " O   HOH Z  70 " =    2.320
peak=   -3.403 closest distance to " CD1 TYR A 214 " =    1.085
peak=   -3.401 closest distance to " O   HOH Z 368 " =    1.343
peak=   -3.401 closest distance to " N   ALA A  51 " =    1.509
peak=   -3.396 closest distance to " O   HOH Z 127 " =    1.754
peak=   -3.389 closest distance to " O   HOH Z 186 " =    3.357
peak=   -3.376 closest distance to " NH2 ARG A  36 " =    1.456
peak=   -3.373 closest distance to " NE2 HIS A 115 " =    0.991
peak=   -3.371 closest distance to " O   HOH Z 256 " =    2.207
peak=   -3.362 closest distance to " O   HOH Z 418 " =    1.290
peak=   -3.360 closest distance to " O   HOH Z 410 " =    1.561
peak=   -3.351 closest distance to " N   ILE A 120 " =    1.047
peak=   -3.349 closest distance to " CD  GLN A  77 " =    0.839
peak=   -3.347 closest distance to " CB  SER A  26 " =    1.355
peak=   -3.347 closest distance to " O   ASP A 298 " =    1.649
peak=   -3.346 closest distance to " CG1 VAL A 268 " =    2.775
peak=   -3.344 closest distance to " O   HOH Z  40 " =    3.443
peak=   -3.341 closest distance to " O   HOH Z  91 " =    2.211
peak=   -3.341 closest distance to " O   HOH Z 351 " =    1.684
peak=   -3.336 closest distance to " CE3 TRP A 179 " =    2.510
peak=   -3.333 closest distance to " CD2 LEU A 237 " =    2.619
peak=   -3.331 closest distance to " CA  GLU A 277 " =    0.949
peak=   -3.327 closest distance to " N   ALA A 184 " =    1.106
peak=   -3.312 closest distance to " O   GLN A  94 " =    2.369
peak=   -3.312 closest distance to " O   HOH Z 118 " =    1.298
peak=   -3.309 closest distance to " C   MET A 188 " =    1.305
peak=   -3.308 closest distance to " O   HOH Z 428 " =    1.103
peak=   -3.302 closest distance to " O   HOH Z 423 " =    1.068
peak=   -3.302 closest distance to " C   TYR A  30 " =    1.012
peak=   -3.302 closest distance to " CB  ALA A 256 " =    2.730
peak=   -3.301 closest distance to " CE2 PHE A  61 " =    2.621
peak=   -3.299 closest distance to " C   LEU A 101 " =    1.162
peak=   -3.297 closest distance to " CB  ALA A   9 " =    2.764
peak=   -3.295 closest distance to " CB  ALA A  10 " =    2.021
peak=   -3.294 closest distance to " O   HOH Z  60 " =    1.428
peak=   -3.293 closest distance to " O   HOH Z  41 " =    2.178
peak=   -3.292 closest distance to " O   HOH Z 368 " =    2.058
peak=   -3.291 closest distance to " CG  LEU A  83 " =    1.766
peak=   -3.285 closest distance to " O   HOH Z 426 " =    1.021
peak=   -3.282 closest distance to " OE2 GLU A 277 " =    2.706
peak=   -3.281 closest distance to " C   PRO A 280 " =    1.043
peak=   -3.277 closest distance to " O   ALA A  43 " =    1.690
peak=   -3.274 closest distance to " SG  CYS A 254 " =    2.847
peak=   -3.272 closest distance to " CB  ASP A 171 " =    2.203
peak=   -3.272 closest distance to " N   ALA A   1 " =    2.923
peak=   -3.270 closest distance to " CD1 LEU A 167 " =    1.935
peak=   -3.265 closest distance to " CE2 PHE A 283 " =    2.652
peak=   -3.264 closest distance to " O   HOH Z 139 " =    5.593
peak=   -3.263 closest distance to " CZ  ARG A  79 " =    1.845
peak=   -3.262 closest distance to " CA  ARG A  36 " =    1.392
peak=   -3.257 closest distance to " OH  TYR A 172 " =    1.653
peak=   -3.251 closest distance to " CG  MET A 105 " =    0.871
peak=   -3.244 closest distance to " O   HOH Z  65 " =    1.645
peak=   -3.244 closest distance to " CD  GLU A 236 " =    1.105
peak=   -3.243 closest distance to " SD  MET A 105 " =    2.474
peak=   -3.242 closest distance to " CD1 TRP A 150 " =    0.971
peak=   -3.240 closest distance to " O   HOH Z 120 " =    1.573
peak=   -3.235 closest distance to " CD1 ILE A 151 " =    1.985
peak=   -3.232 closest distance to " OD1 ASN A 148 " =    1.504
peak=   -3.224 closest distance to " CG  PRO A 243 " =    1.660
peak=   -3.223 closest distance to " CG2AVAL A  41 " =    2.523
peak=   -3.223 closest distance to " O   THR A  82 " =    1.615
peak=   -3.217 closest distance to " O   VAL A 174 " =    2.080
peak=   -3.209 closest distance to " CB  SER A 245 " =    2.205
peak=   -3.207 closest distance to " O   HOH Z 109 " =    1.600
peak=   -3.206 closest distance to " N   GLN A  58 " =    1.383
peak=   -3.204 closest distance to " OD1 ASN A  69 " =    1.241
peak=   -3.202 closest distance to " O   HOH Z 259 " =    0.812
peak=   -3.200 closest distance to " CD  GLN A  58 " =    1.238
peak=   -3.199 closest distance to " O   HOH Z 396 " =    1.831
peak=   -3.198 closest distance to " O   LYS A 289 " =    2.860
peak=   -3.191 closest distance to " O   HOH Z  88 " =    4.413
peak=   -3.190 closest distance to " N   THR A 235 " =    1.203
peak=   -3.190 closest distance to " CA  VAL A 197 " =    1.038
peak=   -3.189 closest distance to " CB  ALA A  64 " =    2.536
peak=   -3.188 closest distance to " O   TYR A 186 " =    2.397
peak=   -3.183 closest distance to " O   HOH Z 120 " =    1.473
peak=   -3.180 closest distance to " CG  GLU A   2 " =    1.267
peak=   -3.173 closest distance to " O   HOH Z 111 " =    4.299
peak=   -3.173 closest distance to " CA  TRP A 274 " =    1.254
peak=   -3.173 closest distance to " OE1 GLN A 278 " =    1.144
peak=   -3.168 closest distance to " O   HOH Z 301 " =    2.717
peak=   -3.161 closest distance to " CG  LEU A 228 " =    1.015
peak=   -3.159 closest distance to " O   HOH Z 431 " =    1.144
peak=   -3.157 closest distance to " CB  HIS A  86 " =    2.251
peak=   -3.156 closest distance to " O   SER A 164 " =    2.000
peak=   -3.155 closest distance to " C   LEU A 228 " =    2.126
peak=   -3.152 closest distance to " O   HOH Z 210 " =    1.877
peak=   -3.152 closest distance to " OG  SER A  87 " =    1.382
peak=   -3.146 closest distance to " O   HOH Z   9 " =    1.726
peak=   -3.140 closest distance to " CB  TRP A 266 " =    2.108
peak=   -3.133 closest distance to " CG2 VAL A 189 " =    2.414
peak=   -3.133 closest distance to " O   HOH Z 197 " =    1.386
peak=   -3.125 closest distance to " N   GLY A 196 " =    0.829
peak=   -3.125 closest distance to " N   VAL A 230 " =    0.925
peak=   -3.124 closest distance to " OG  SER A 245 " =    0.904
peak=   -3.119 closest distance to " CE3 TRP A  70 " =    1.159
peak=   -3.109 closest distance to " CD2 TYR A 169 " =    2.498
peak=   -3.108 closest distance to " NH1 ARG A 219 " =    1.920
peak=   -3.103 closest distance to " O   HOH Z 134 " =    2.335
peak=   -3.096 closest distance to " O   HOH Z 380 " =    4.456
peak=   -3.087 closest distance to " CB  ALA A 100 " =    2.028
peak=   -3.084 closest distance to " O   HOH Z 124 " =    1.436
peak=   -3.084 closest distance to " CD1 TYR A 247 " =    2.605
peak=   -3.080 closest distance to " O   HOH Z  67 " =    1.425
peak=   -3.071 closest distance to " O   HOH Z 196 " =    2.175
peak=   -3.068 closest distance to " O   ILE A 120 " =    1.199
peak=   -3.067 closest distance to " O   HOH Z 434 " =    4.540
peak=   -3.055 closest distance to " CD2 LEU A 237 " =    2.645
peak=   -3.053 closest distance to " CE3 TRP A 150 " =    1.348
peak=   -3.014 closest distance to " O   HOH Z 140 " =    2.302

================= 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    :  0.5221 0.5029   6.312189e+00   6.296285e+00
   1_bss:  0.5169 0.5000   6.310221e+00   6.291100e+00
   1_xyz:  0.4587 0.4664   6.255929e+00   6.262839e+00
   1_adp:  0.4181 0.4590   6.209856e+00   6.255681e+00
   1_occ:  0.4170 0.4593   6.209576e+00   6.255831e+00
   2_bss:  0.4167 0.4561   6.211072e+00   6.255632e+00
   2_xyz:  0.3497 0.4234   6.101027e+00   6.204630e+00
   2_adp:  0.3388 0.4065   6.078112e+00   6.183893e+00
   2_occ:  0.3387 0.4070   6.078125e+00   6.184503e+00
   3_bss:  0.3379 0.4058   6.078146e+00   6.183203e+00
   3_xyz:  0.2916 0.3479   5.958453e+00   6.086963e+00
   3_adp:  0.2776 0.3357   5.923783e+00   6.060809e+00
   3_occ:  0.2774 0.3351   5.922725e+00   6.059973e+00
   4_bss:  0.2768 0.3344   5.922581e+00   6.060044e+00
   4_xyz:  0.2276 0.2842   5.756634e+00   5.926254e+00
   4_adp:  0.2040 0.2588   5.670323e+00   5.858787e+00
   4_occ:  0.2037 0.2589   5.669452e+00   5.857927e+00
   5_bss:  0.2037 0.2592   5.669433e+00   5.857456e+00
   5_xyz:  0.1699 0.2211   5.508018e+00   5.712434e+00
   5_adp:  0.1621 0.2134   5.464717e+00   5.674039e+00
   5_occ:  0.1619 0.2133   5.464246e+00   5.673779e+00
   5_bss:  0.1625 0.2134   5.465175e+00   5.673730e+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:  0.283  27.956   6.587  10.297   8.252   0.000   0.000   0.000
   1_xyz:  0.283  27.956   6.587  10.297   8.252   0.000   0.000   0.000
   1_adp:  0.283  27.956   6.587  10.297   8.252   0.000   0.000   0.000
   1_occ:  0.283  27.956   6.587  10.297   8.252   0.000   0.000   0.000
   2_bss:  0.271  27.956   4.184   6.817   5.653   0.000   0.000   0.000
   2_xyz:  0.271  27.956   4.184   6.817   5.653   0.000   0.000   0.000
   2_adp:  0.271  27.956   4.184   6.817   5.653   0.000   0.000   0.000
   2_occ:  0.271  27.956   4.184   6.817   5.653   0.000   0.000   0.000
   3_bss:  0.313  65.117   3.116   5.041   3.983   0.000   0.000   0.000
   3_xyz:  0.313  65.117   3.116   5.041   3.983   0.000   0.000   0.000
   3_adp:  0.313  65.117   3.116   5.041   3.983   0.000   0.000   0.000
   3_occ:  0.313  65.117   3.116   5.041   3.983   0.000   0.000   0.000
   4_bss:  0.321  69.846   1.752   3.672   2.666   0.000   0.000   0.000
   4_xyz:  0.321  69.846   1.752   3.672   2.666   0.000   0.000   0.000
   4_adp:  0.321  69.846   1.752   3.672   2.666   0.000   0.000   0.000
   4_occ:  0.321  69.846   1.752   3.672   2.666   0.000   0.000   0.000
   5_bss:  0.321  69.846   1.583   2.752   2.572   0.000   0.000   0.000
   5_xyz:  0.321  69.846   1.583   2.752   2.572   0.000   0.000   0.000
   5_adp:  0.321  69.846   1.583   2.752   2.572   0.000   0.000   0.000
   5_occ:  0.321  69.846   1.583   2.752   2.572   0.000   0.000   0.000
   5_bss:  0.330  78.873  -0.654   0.178   0.476   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.307 0.3247  0.3687    80560.316
   1_bss:  64.695 0.3320  0.4776    79563.338
   1_xyz:  57.613 0.4230  0.5970    66919.582
   1_adp:  55.792 0.4465  0.6916    64930.019
   1_occ:  55.906 0.4451  0.6884    65228.455
   2_bss:  55.767 0.4469  0.6317    65057.611
   2_xyz:  49.520 0.5245  0.7455    52466.536
   2_adp:  46.726 0.5599  0.7834    48305.510
   2_occ:  46.754 0.5595  0.7826    48396.131
   3_bss:  46.580 0.5616  0.7473    48029.709
   3_xyz:  37.944 0.6669  0.8717    34502.919
   3_adp:  35.911 0.6911  0.8955    31597.743
   3_occ:  35.821 0.6922  0.8962    31474.590
   4_bss:  35.782 0.6926  0.8557    31394.486
   4_xyz:  29.399 0.7640  0.9193    21680.635
   4_adp:  26.579 0.7948  0.9228    18123.502
   4_occ:  26.539 0.7953  0.9229    18087.742
   5_bss:  26.509 0.7956  0.9109    18062.749
   5_xyz:  22.022 0.8416  0.9436    12794.713
   5_adp:  20.593 0.8563  0.9453    11806.272
   5_occ:  20.577 0.8565  0.9455    11809.657
   5_bss:  20.554 0.8567  0.9393    11785.545
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4902e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4902e+01
   1_xyz:   1.846  0.015  0.115 18.312  0.008  4.127   1.6741e-01
   1_adp:   1.846  0.015  0.115 18.312  0.008  4.127   1.6741e-01
   1_occ:   1.846  0.015  0.115 18.312  0.008  4.127   1.6741e-01
   2_bss:   1.846  0.015  0.115 18.312  0.008  4.127   1.6741e-01
   2_xyz:   1.515  0.012  0.105 17.703  0.005  4.114   1.3366e-01
   2_adp:   1.515  0.012  0.105 17.703  0.005  4.114   1.3366e-01
   2_occ:   1.515  0.012  0.105 17.703  0.005  4.114   1.3366e-01
   3_bss:   1.515  0.012  0.105 17.703  0.005  4.114   1.3366e-01
   3_xyz:   1.243  0.009  0.093 16.194  0.004  4.111   8.8652e-02
   3_adp:   1.243  0.009  0.093 16.194  0.004  4.111   8.8652e-02
   3_occ:   1.243  0.009  0.093 16.194  0.004  4.111   8.8652e-02
   4_bss:   1.243  0.009  0.093 16.194  0.004  4.111   8.8652e-02
   4_xyz:   1.252  0.010  0.091 15.802  0.005  4.133   9.0777e-02
   4_adp:   1.252  0.010  0.091 15.802  0.005  4.133   9.0777e-02
   4_occ:   1.252  0.010  0.091 15.802  0.005  4.133   9.0777e-02
   5_bss:   1.252  0.010  0.091 15.802  0.005  4.133   9.0777e-02
   5_xyz:   1.145  0.010  0.084 15.520  0.004  4.137   7.9211e-02
   5_adp:   1.145  0.010  0.084 15.520  0.004  4.137   7.9211e-02
   5_occ:   1.145  0.010  0.084 15.520  0.004  4.137   7.9211e-02
   5_bss:   1.145  0.010  0.084 15.520  0.004  4.137   7.9211e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.159   7.1178e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.159   7.1178e+00
   1_xyz:  15.474  0.131  0.485 88.023  0.055  2.125   1.1604e-01
   1_adp:  15.474  0.131  0.485 88.023  0.055  2.125   1.1604e-01
   1_occ:  15.474  0.131  0.485 88.023  0.055  2.125   1.1604e-01
   2_bss:  15.474  0.131  0.485 88.023  0.055  2.125   1.1604e-01
   2_xyz:   8.860  0.086  0.277 86.951  0.031  2.056   7.5558e-02
   2_adp:   8.860  0.086  0.277 86.951  0.031  2.056   7.5558e-02
   2_occ:   8.860  0.086  0.277 86.951  0.031  2.056   7.5558e-02
   3_bss:   8.860  0.086  0.277 86.951  0.031  2.056   7.5558e-02
   3_xyz:   8.358  0.067  0.337 83.840  0.036  2.157   7.3790e-02
   3_adp:   8.358  0.067  0.337 83.840  0.036  2.157   7.3790e-02
   3_occ:   8.358  0.067  0.337 83.840  0.036  2.157   7.3790e-02
   4_bss:   8.358  0.067  0.337 83.840  0.036  2.157   7.3790e-02
   4_xyz:   9.332  0.057  0.250 78.309  0.032  2.115   7.2873e-02
   4_adp:   9.332  0.057  0.250 78.309  0.032  2.115   7.2873e-02
   4_occ:   9.332  0.057  0.250 78.309  0.032  2.115   7.2873e-02
   5_bss:   9.332  0.057  0.250 78.309  0.032  2.115   7.2873e-02
   5_xyz:   8.255  0.083  0.370 84.502  0.048  2.219   7.5076e-02
   5_adp:   8.255  0.083  0.370 84.502  0.048  2.219   7.5076e-02
   5_occ:   8.255  0.083  0.370 84.502  0.048  2.219   7.5076e-02
   5_bss:   8.255  0.083  0.370 84.502  0.048  2.219   7.5076e-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: 135.26   0.00  17.46  97.60   0.00  15.50 135.26   0.00  28.12
   1_occ: 135.26   0.00  17.46  97.60   0.00  15.50 135.26   0.00  28.12
   2_bss: 135.26   0.00  17.46  97.60   0.00  15.50 135.26   0.00  28.12
   2_xyz: 135.26   0.00  17.46  97.60   0.00  15.50 135.26   0.00  28.12
   2_adp: 136.32   0.00  15.32  77.71   0.00  12.91 136.32   0.00  28.46
   2_occ: 136.32   0.00  15.32  77.71   0.00  12.91 136.32   0.00  28.46
   3_bss: 136.32   0.00  15.32  77.71   0.00  12.91 136.32   0.00  28.46
   3_xyz: 136.32   0.00  15.32  77.71   0.00  12.91 136.32   0.00  28.46
   3_adp: 134.48   0.00  15.14  75.56   0.00  12.22 134.48   0.00  31.02
   3_occ: 134.48   0.00  15.14  75.56   0.00  12.22 134.48   0.00  31.02
   4_bss: 134.48   0.00  15.14  75.56   0.00  12.22 134.48   0.00  31.02
   4_xyz: 134.48   0.00  15.14  75.56   0.00  12.22 134.48   0.00  31.02
   4_adp: 130.10   0.00  15.92 102.75   0.00  11.20 130.10   0.00  41.60
   4_occ: 130.10   0.00  15.92 102.75   0.00  11.20 130.10   0.00  41.60
   5_bss: 130.10   0.00  15.92 102.75   0.00  11.20 130.10   0.00  41.60
   5_xyz: 130.10   0.00  15.92 102.75   0.00  11.20 130.10   0.00  41.60
   5_adp: 128.31   0.00  15.29 102.82   0.00  10.46 128.31   1.35  41.57
   5_occ: 128.31   0.00  15.29 102.82   0.00  10.46 128.31   1.35  41.57
   5_bss: 130.43   2.11  17.40 104.93   2.11  12.58 130.43   3.47  43.68
------------------------------------------------------------------------
 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:    1.158    0.025    0.418
   1_adp:    1.158    0.025    0.418
   1_occ:    1.158    0.025    0.418
   2_bss:    1.158    0.025    0.418
   2_xyz:    1.605    0.054    0.624
   2_adp:    1.605    0.054    0.624
   2_occ:    1.605    0.054    0.624
   3_bss:    1.605    0.054    0.624
   3_xyz:    1.632    0.048    0.741
   3_adp:    1.632    0.048    0.741
   3_occ:    1.632    0.048    0.741
   4_bss:    1.632    0.048    0.741
   4_xyz:    2.026    0.040    0.874
   4_adp:    2.026    0.040    0.874
   4_occ:    2.026    0.040    0.874
   5_bss:    2.026    0.040    0.874
   5_xyz:    1.994    0.044    0.944
   5_adp:    1.994    0.044    0.944
   5_occ:    1.994    0.044    0.944
   5_bss:    1.994    0.044    0.944
------------------------------------------------------------------------

CPU time actual refinement: 326.57


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/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_1207/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1207/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 326.41 
  Macro-tasks:
    bulk solvent and scale       = 36.93  
    individual site refinement   = 136.34 
    weights calculation          = 31.95  
    collect and process          = 6.25   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 211.60 
  Micro-tasks:
    mask                            = 2.90   
    f_calc                          = 102.11 
    alpha_beta                      = 8.29   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 112.36 
    fmodel                         = 6.12   
    r_factors                      = 0.23   
    phase_errors                   = 9.79   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 243.18 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.634 micro seconds
Total CPU time: 5.67 minutes
from_scatterers_fft:    639 calls, 101.77 s
gradients_fft:          583 calls,  99.49 s

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

# Date 2008-01-16 Time 03:27:16 PST -0800 (1200482836.48 s)
Start R-work = 0.5221, R-free = 0.5029 (no bulk solvent and anisotropic scale)
Final R-work = 0.1769, R-free = 0.2264 (no bulk solvent and anisotropic scale)

Start R-work = 0.5169, R-free = 0.5000
Final R-work = 0.1625, R-free = 0.2134