# Date 2008-01-16 Time 03:19:22 PST -0800 (1200482362.34 s)
#phil __OFF__

Command line arguments: "../1190.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 20314
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1190

-------------------------------------------------------------------------------
  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, 47.8686, 85.0941, 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: 3.25, per 1000 atoms: 1.15


================================== 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, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97146
Completeness in resolution range: 0.922139
Completeness with d_max=infinity: 0.919412

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1461
                             d_min =   1.9715

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, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97146
Completeness in resolution range: 0.922139
Completeness with d_max=infinity: 0.919412

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1465 -  4.2196 [2233/2262]  2011   222   9.9%
  bin  2:  4.2196 -  3.3613 [2133/2156]  1919   214  10.0%
  bin  3:  3.3613 -  2.9399 [2111/2136]  1896   215  10.2%
  bin  4:  2.9399 -  2.6727 [2093/2109]  1891   202   9.7%
  bin  5:  2.6727 -  2.4821 [2077/2121]  1868   209  10.1%
  bin  6:  2.4821 -  2.3363 [2075/2103]  1869   206   9.9%
  bin  7:  2.3363 -  2.2196 [2050/2086]  1840   210  10.2%
  bin  8:  2.2196 -  2.1233 [2049/2091]  1844   205  10.0%
  bin  9:  2.1233 -  2.0418 [2051/2096]  1849   202   9.8%
  bin 10:  2.0418 -  1.9715 [ 717/2083]   643    74  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.45 -     2.14: 13
        2.14 -     2.83: 923
        2.83 -     3.52: 4370
        3.52 -     4.21: 9227
        4.21 -     4.90: 13531
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.447 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.558 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.629 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.703 3.120 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28059 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_1190/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/model_refine_001.geo

CPU time processing inputs: 9.04


============================ 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 47.8686 85.09415 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5009   r_free= 0.4921   ksol= 0.00   Bsol= 0.00   scale= 0.770    |
|                                                                             |
| 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:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.302232                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7069 0.99   1450  163 0.4144 0.4102      6.6333      6.6141|
|  2:  4.7069 -  3.7548 0.99   1386  150 0.4288 0.4575      6.8546      6.9226|
|  3:  3.7548 -  3.2857 0.99   1369  154 0.4808 0.4170      6.7071      6.6431|
|  4:  3.2857 -  2.9878 0.99   1355  148 0.4952 0.4731      6.5324      6.5248|
|  5:  2.9878 -  2.7750 0.98   1337  148 0.5366 0.5531      6.3836      6.3799|
|  6:  2.7750 -  2.6123 0.99   1345  156 0.5281 0.5028      6.2887      6.2147|
|  7:  2.6123 -  2.4821 0.98   1343  143 0.5277 0.4764      6.2529      6.1939|
|  8:  2.4821 -  2.3744 0.99   1329  148 0.5403 0.5621      6.1613       6.198|
|  9:  2.3744 -  2.2833 0.99   1332  151 0.5535 0.5397      6.1495      6.1214|
| 10:  2.2833 -  2.2048 0.98   1328  149 0.5106 0.5379      6.0768      6.1309|
| 11:  2.2048 -  2.1361 0.97   1297  134 0.5305 0.5345       6.035      5.9926|
| 12:  2.1361 -  2.0752 0.99   1335  154 0.5492 0.5350      5.9464      5.9846|
| 13:  2.0752 -  2.0206 0.84   1121  132 0.5498 0.5437      5.8762      5.8285|
| 14:  2.0206 -  1.9715 0.22    303   29 0.5823 0.4518      5.8169      5.8046|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7069  1450   163  0.67  37.13   0.78     0.70      82376.76|
|  2:  4.7069 -  3.7548  1386   150  0.66  38.81   0.86     0.72     120527.37|
|  3:  3.7548 -  3.2857  1369   154  0.54  48.98   0.79     0.65     130969.60|
|  4:  3.2857 -  2.9878  1355   148  0.43  57.43   0.77     0.53     116606.42|
|  5:  2.9878 -  2.7750  1337   148  0.35  63.81   0.70     0.44      93854.05|
|  6:  2.7750 -  2.6123  1345   156  0.34  64.23   0.72     0.41      76352.68|
|  7:  2.6123 -  2.4821  1343   143  0.34  64.53   0.72     0.38      67094.79|
|  8:  2.4821 -  2.3744  1329   148  0.27  69.58   0.69     0.33      64849.84|
|  9:  2.3744 -  2.2833  1332   151  0.21  74.59   0.72     0.26      63769.64|
| 10:  2.2833 -  2.2048  1328   149  0.20  75.34   0.74     0.23      59727.87|
| 11:  2.2048 -  2.1361  1297   134  0.21  74.70   0.76     0.26      53067.58|
| 12:  2.1361 -  2.0752  1335   154  0.22  73.52   0.72     0.30      47436.62|
| 13:  2.0752 -  2.0206  1121   132  0.22  73.67   0.71     0.28      40433.47|
| 14:  2.0206 -  1.9715   303    29  0.19  75.72   0.67     0.24      34803.52|
|alpha:            min =        0.23 max =            0.72 mean =         0.42|
|beta:             min =    34803.52 max =       130969.60 mean =     78307.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           90.00 mean =        62.58|
|phase err.(test): min =        0.00 max =           89.98 mean =        62.66|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.454178             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.638   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.885163              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.914   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       29 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      168 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      685 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1495 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2596 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3884 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5017 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6485 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7713 |
|-----------------------------------------------------------------------------|
|-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 |       54.111 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       2.012 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    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 = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 5 *************************

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5051   r_free= 0.4976   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:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.302848                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4940   r_free= 0.4820   ksol= 0.30   Bsol= 20.00   scale= 0.952   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.63,10.20,6.71,0.00,0.00,0.00); trace/3= 8.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.299480                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.902430             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.448   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.529549              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.464   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4940      final r-factor (work) = 0.4341          |
| start r-factor (free) = 0.4820      final r-factor (free) = 0.4552          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 107.3373 = 16.90 * 0.50 * 6.2980 + 1.00 * 54.1113                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.8777 = 16.90 * 0.50 * 6.2377 + 1.00 * 0.1616                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4341      final r-factor (work) = 0.3957          |
| start r-factor (free) = 0.4552      final r-factor (free) = 0.4442          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.5556 = 1.53 * 1.00 * 6.2377 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.4910 = 1.53 * 1.00 * 6.1909 + 1.00 * 0.0217                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.58  15.73    None  None   None       |
|    all(noH): 2823   0      0.00    134.58  15.73    None  None   None       |
|    Sol.    : 438    0      0.00    134.58  27.30    None  None   None       |
|    Mac.    : 2385   0      0.00    77.69   13.60    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 -  13.458: 1497   |   5:    67.290 -  80.748:   22        |
|      1:    13.458 -  26.916:  865   |   6:    80.748 -  94.206:    6        |
|      2:    26.916 -  40.374:  297   |   7:    94.206 - 107.664:    1        |
|      3:    40.374 -  53.832:   97   |   8:   107.664 - 121.122:    1        |
|      4:    53.832 -  67.290:   36   |   9:   121.122 - 134.579:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3957 r_free = 0.4442             target_work(ml) = 6.178         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3952 r_free = 0.4435             target_work(ml) = 6.177         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3952   r_free= 0.4435   ksol= 0.30   Bsol= 20.00   scale= 1.086   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.63,10.20,6.71,0.00,0.00,0.00); trace/3= 8.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.177259                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3943   r_free= 0.4389   ksol= 0.30   Bsol= 41.89   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.55,6.64,4.53,0.00,0.00,0.00); trace/3= 5.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.178604                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.058543             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.985  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.743282              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.989  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3943      final r-factor (work) = 0.3109          |
| start r-factor (free) = 0.4389      final r-factor (free) = 0.3866          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.9400 = 17.06 * 0.50 * 6.1880 + 1.00 * 0.1611                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.0601 = 17.06 * 0.50 * 6.0885 + 1.00 * 0.1295                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3109      final r-factor (work) = 0.2864          |
| start r-factor (free) = 0.3866      final r-factor (free) = 0.3644          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5463 = 0.74 * 1.00 * 6.0885 + 1.00 * 0.0208                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4640 = 0.74 * 1.00 * 5.9875 + 1.00 * 0.0136                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    121.69  14.60    None  None   None       |
|    all(noH): 2823   0      0.00    121.69  14.60    None  None   None       |
|    Sol.    : 438    0      0.00    121.69  31.84    None  None   None       |
|    Mac.    : 2385   0      0.00    73.41   11.44    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.169: 1578   |   5:    60.843 -  73.012:   20        |
|      1:    12.169 -  24.337:  749   |   6:    73.012 -  85.181:    4        |
|      2:    24.337 -  36.506:  289   |   7:    85.181 -  97.349:    1        |
|      3:    36.506 -  48.675:  119   |   8:    97.349 - 109.518:    1        |
|      4:    48.675 -  60.843:   61   |   9:   109.518 - 121.687:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2864 r_free = 0.3644             target_work(ml) = 5.960         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2862 r_free = 0.3642             target_work(ml) = 5.959         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2862   r_free= 0.3642   ksol= 0.30   Bsol= 41.89   scale= 1.055   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.55,6.64,4.53,0.00,0.00,0.00); trace/3= 5.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.959080                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2845   r_free= 0.3609   ksol= 0.32   Bsol= 61.43   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.66,3.81,2.45,0.00,0.00,0.00); trace/3= 2.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.958100                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.489886              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.994  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.407596              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.635  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2845      final r-factor (work) = 0.2120          |
| start r-factor (free) = 0.3609      final r-factor (free) = 0.2653          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 28.5436 = 9.49 * 0.50 * 5.9883 + 1.00 * 0.1295                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.9221 = 9.49 * 0.50 * 5.8624 + 1.00 * 0.1056                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2120      final r-factor (work) = 0.1876          |
| start r-factor (free) = 0.2653      final r-factor (free) = 0.2396          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4020 = 0.41 * 1.00 * 5.8624 + 1.00 * 0.0126                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3051 = 0.41 * 1.00 * 5.6279 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.05  14.70    None  None   None       |
|    all(noH): 2823   0      0.00    111.05  14.70    None  None   None       |
|    Sol.    : 438    0      2.32    111.05  38.13    None  None   None       |
|    Mac.    : 2385   0      0.00    81.47   10.40    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.105: 1661   |   5:    55.523 -  66.628:   62        |
|      1:    11.105 -  22.209:  630   |   6:    66.628 -  77.733:   15        |
|      2:    22.209 -  33.314:  184   |   7:    77.733 -  88.837:    5        |
|      3:    33.314 -  44.419:  155   |   8:    88.837 -  99.942:    1        |
|      4:    44.419 -  55.523:  109   |   9:    99.942 - 111.047:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1876 r_free = 0.2396             target_work(ml) = 5.580         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1871 r_free = 0.2396             target_work(ml) = 5.579         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1871   r_free= 0.2396   ksol= 0.32   Bsol= 61.43   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.66,3.81,2.45,0.00,0.00,0.00); trace/3= 2.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.579113                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1856   r_free= 0.2387   ksol= 0.33   Bsol= 60.33   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.29,2.18,1.36,0.00,0.00,0.00); trace/3= 1.61                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.577591                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.159939              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.259   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.211264              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.185  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1856      final r-factor (work) = 0.1522          |
| start r-factor (free) = 0.2387      final r-factor (free) = 0.1996          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.0054 = 3.16 * 0.50 * 5.6329 + 1.00 * 0.1056                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.7559 = 3.16 * 0.50 * 5.4974 + 1.00 * 0.0702                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1522      final r-factor (work) = 0.1464          |
| start r-factor (free) = 0.1996      final r-factor (free) = 0.1943          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1726 = 0.21 * 1.00 * 5.4974 + 1.00 * 0.0112                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1479 = 0.21 * 1.00 * 5.3876 + 1.00 * 0.0097                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.95  14.48    None  None   None       |
|    all(noH): 2823   0      0.00    103.95  14.48    None  None   None       |
|    Sol.    : 438    0      2.75    103.95  38.26    None  None   None       |
|    Mac.    : 2385   0      0.00    84.18   10.11    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.395: 1624   |   5:    51.973 -  62.368:   73        |
|      1:    10.395 -  20.789:  674   |   6:    62.368 -  72.762:   27        |
|      2:    20.789 -  31.184:  151   |   7:    72.762 -  83.157:    9        |
|      3:    31.184 -  41.578:  152   |   8:    83.157 -  93.551:    2        |
|      4:    41.578 -  51.973:  110   |   9:    93.551 - 103.946:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1464 r_free = 0.1943             target_work(ml) = 5.374         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1462 r_free = 0.1942             target_work(ml) = 5.373         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1462   r_free= 0.1942   ksol= 0.33   Bsol= 60.33   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.29,2.18,1.36,0.00,0.00,0.00); trace/3= 1.61                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.373272                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1464   r_free= 0.1946   ksol= 0.33   Bsol= 56.74   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.68,1.34,1.06,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.376190                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.849021              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.315  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.422666              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 153.997  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1464      final r-factor (work) = 0.1358          |
| start r-factor (free) = 0.1946      final r-factor (free) = 0.1808          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.0539 = 1.85 * 0.50 * 5.3905 + 1.00 * 0.0703                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.0025 = 1.85 * 0.50 * 5.3439 + 1.00 * 0.0620                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1358      final r-factor (work) = 0.1322          |
| start r-factor (free) = 0.1808      final r-factor (free) = 0.1797          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2683 = 0.42 * 1.00 * 5.3439 + 1.00 * 0.0096                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2499 = 0.42 * 1.00 * 5.2964 + 1.00 * 0.0113                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.77   14.56    None  None   None       |
|    all(noH): 2823   0      0.00    97.77   14.56    None  None   None       |
|    Sol.    : 438    0      2.06    97.77   39.45    None  None   None       |
|    Mac.    : 2385   0      0.00    89.47   9.99     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.777: 1569   |   5:    48.885 -  58.662:   97        |
|      1:     9.777 -  19.554:  702   |   6:    58.662 -  68.439:   44        |
|      2:    19.554 -  29.331:  156   |   7:    68.439 -  78.216:   17        |
|      3:    29.331 -  39.108:  130   |   8:    78.216 -  87.993:    7        |
|      4:    39.108 -  48.885:   98   |   9:    87.993 -  97.770:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1322 r_free = 0.1797             target_work(ml) = 5.296         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1321 r_free = 0.1796             target_work(ml) = 5.295         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1321   r_free= 0.1796   ksol= 0.33   Bsol= 56.74   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.68,1.34,1.06,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.295413                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7069 0.99   1450  163 0.1051 0.1286       5.427      5.5641|
|  2:  4.7069 -  3.7548 0.99   1386  150 0.0938 0.1142      5.4985       5.697|
|  3:  3.7548 -  3.2857 0.99   1369  154 0.1224 0.1809      5.5856      5.9623|
|  4:  3.2857 -  2.9878 0.99   1355  148 0.1515 0.1812      5.6077      5.7719|
|  5:  2.9878 -  2.7750 0.98   1337  148 0.1657 0.1955      5.5111      5.6458|
|  6:  2.7750 -  2.6123 0.99   1345  156 0.1527 0.2293      5.3903      5.6303|
|  7:  2.6123 -  2.4821 0.98   1343  143 0.1494 0.1956      5.3217      5.5007|
|  8:  2.4821 -  2.3744 0.99   1329  148 0.1433 0.1925       5.208      5.4128|
|  9:  2.3744 -  2.2833 0.99   1332  151 0.1387 0.2227      5.1634      5.4362|
| 10:  2.2833 -  2.2048 0.98   1328  149 0.1333 0.1952      5.1235      5.3949|
| 11:  2.2048 -  2.1361 0.97   1297  134 0.1376 0.2139      5.0807      5.3731|
| 12:  2.1361 -  2.0752 0.99   1335  154 0.1368 0.1916      5.0157      5.2081|
| 13:  2.0752 -  2.0206 0.84   1121  132 0.1386 0.2148      4.9232      5.1737|
| 14:  2.0206 -  1.9715 0.22    303   29 0.1241 0.1773      4.7859      5.0355|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7069  1450   163  0.94   9.53   0.96     0.94       7705.21|
|  2:  4.7069 -  3.7548  1386   150  0.95   8.65   1.00     0.98       9603.15|
|  3:  3.7548 -  3.2857  1369   154  0.92  13.26   1.02     1.02      12686.63|
|  4:  3.2857 -  2.9878  1355   148  0.89  17.17   1.00     0.97      13781.26|
|  5:  2.9878 -  2.7750  1337   148  0.86  20.21   0.98     0.96      12250.52|
|  6:  2.7750 -  2.6123  1345   156  0.87  19.42   0.98     0.95      10003.46|
|  7:  2.6123 -  2.4821  1343   143  0.88  18.55   0.98     0.94       8483.24|
|  8:  2.4821 -  2.3744  1329   148  0.88  18.79   0.98     0.93       7089.98|
|  9:  2.3744 -  2.2833  1332   151  0.88  18.95   0.99     0.95       6501.40|
| 10:  2.2833 -  2.2048  1328   149  0.88  18.30   0.98     0.94       6233.12|
| 11:  2.2048 -  2.1361  1297   134  0.87  19.61   0.98     0.92       5847.03|
| 12:  2.1361 -  2.0752  1335   154  0.87  19.50   0.98     0.95       5429.92|
| 13:  2.0752 -  2.0206  1121   132  0.87  19.67   0.98     0.96       4466.46|
| 14:  2.0206 -  1.9715   303    29  0.87  19.53   0.96     0.93       3535.67|
|alpha:            min =        0.92 max =            1.02 mean =         0.95|
|beta:             min =     3535.67 max =        13781.26 mean =      8452.72|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.85 mean =        16.97|
|phase err.(test): min =        0.00 max =           89.29 mean =        16.15|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1321   r_free= 0.1796   ksol= 0.32   Bsol= 57.05   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.30,0.24,0.06,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.295375                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1321   r_free= 0.1796   ksol= 0.32   Bsol= 57.05   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.30,0.24,0.06,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.295375                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7069 0.99   1450  163 0.1051 0.1285      5.4266      5.5639|
|  2:  4.7069 -  3.7548 0.99   1386  150 0.0939 0.1142      5.4986      5.6969|
|  3:  3.7548 -  3.2857 0.99   1369  154 0.1224 0.1809      5.5856      5.9626|
|  4:  3.2857 -  2.9878 0.99   1355  148 0.1515 0.1812      5.6077      5.7715|
|  5:  2.9878 -  2.7750 0.98   1337  148 0.1657 0.1954      5.5111      5.6457|
|  6:  2.7750 -  2.6123 0.99   1345  156 0.1527 0.2291      5.3901        5.63|
|  7:  2.6123 -  2.4821 0.98   1343  143 0.1494 0.1957      5.3216      5.5008|
|  8:  2.4821 -  2.3744 0.99   1329  148 0.1432 0.1926      5.2082      5.4129|
|  9:  2.3744 -  2.2833 0.99   1332  151 0.1386 0.2227      5.1633      5.4363|
| 10:  2.2833 -  2.2048 0.98   1328  149 0.1333 0.1952      5.1236      5.3951|
| 11:  2.2048 -  2.1361 0.97   1297  134 0.1376 0.2137      5.0805      5.3726|
| 12:  2.1361 -  2.0752 0.99   1335  154 0.1368 0.1918      5.0157      5.2087|
| 13:  2.0752 -  2.0206 0.84   1121  132 0.1387 0.2147      4.9232      5.1731|
| 14:  2.0206 -  1.9715 0.22    303   29 0.1242 0.1770      4.7858      5.0343|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7069  1450   163  0.94   9.53   0.96     0.94       7702.69|
|  2:  4.7069 -  3.7548  1386   150  0.95   8.65   1.00     0.98       9602.24|
|  3:  3.7548 -  3.2857  1369   154  0.92  13.26   1.02     1.02      12688.20|
|  4:  3.2857 -  2.9878  1355   148  0.89  17.17   1.00     0.97      13779.29|
|  5:  2.9878 -  2.7750  1337   148  0.86  20.21   0.98     0.96      12245.11|
|  6:  2.7750 -  2.6123  1345   156  0.87  19.42   0.98     0.95       9998.19|
|  7:  2.6123 -  2.4821  1343   143  0.88  18.54   0.98     0.95       8480.79|
|  8:  2.4821 -  2.3744  1329   148  0.88  18.80   0.98     0.94       7092.02|
|  9:  2.3744 -  2.2833  1332   151  0.88  18.95   0.99     0.95       6503.08|
| 10:  2.2833 -  2.2048  1328   149  0.88  18.30   0.99     0.94       6234.70|
| 11:  2.2048 -  2.1361  1297   134  0.87  19.60   0.98     0.93       5843.42|
| 12:  2.1361 -  2.0752  1335   154  0.87  19.50   0.98     0.96       5429.62|
| 13:  2.0752 -  2.0206  1121   132  0.87  19.66   0.98     0.96       4464.06|
| 14:  2.0206 -  1.9715   303    29  0.87  19.53   0.97     0.94       3531.97|
|alpha:            min =        0.93 max =            1.02 mean =         0.96|
|beta:             min =     3531.97 max =        13779.29 mean =      8451.31|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.85 mean =        16.97|
|phase err.(test): min =        0.00 max =           89.34 mean =        16.15|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.169)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.08    98.85   15.63    None  None   None       |
|    all(noH): 2823   0      1.08    98.85   15.63    None  None   None       |
|    Sol.    : 438    0      3.13    98.85   40.53    None  None   None       |
|    Mac.    : 2385   0      1.08    90.55   11.06    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.076 -  10.853: 1569   |   5:    49.961 -  59.738:   97        |
|      1:    10.853 -  20.630:  702   |   6:    59.738 -  69.515:   44        |
|      2:    20.630 -  30.407:  156   |   7:    69.515 -  79.292:   17        |
|      3:    30.407 -  40.184:  130   |   8:    79.292 -  89.069:    7        |
|      4:    40.184 -  49.961:   98   |   9:    89.069 -  98.846:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 361         
Filter by distance & map next to the model:
   mapped sites are within: 0.532 - 5.894
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 355 from: 361
   mapped sites are within: 0.738 - 5.894

peak=    8.386 closest distance to " CG2 VAL A 296 " =    1.388
peak=    8.342 closest distance to " O   HOH Z 120 " =    1.623
peak=    7.742 closest distance to " CG2 VAL A 230 " =    1.333
peak=    6.727 closest distance to " CG  ARG A 138 " =    1.180
peak=    6.623 closest distance to " O   HOH Z  37 " =    1.528
peak=    5.683 closest distance to " CG  LEU A   5 " =    1.356
peak=    5.654 closest distance to " NH1BARG A 275 " =    1.225
peak=    5.628 closest distance to " CG  PRO A 280 " =    0.981
peak=    5.521 closest distance to " O   HOH Z 111 " =    2.118
peak=    5.503 closest distance to " CD1AILE A 234 " =    1.127
peak=    5.436 closest distance to " NH1 ARG A 138 " =    1.001
peak=    5.277 closest distance to " CB  VAL A 230 " =    1.345
peak=    5.178 closest distance to " CG  PRO A  54 " =    1.282
peak=    5.161 closest distance to " O   HOH Z 400 " =    1.011
peak=    5.028 closest distance to " CB  GLN A 223 " =    1.418
peak=    4.984 closest distance to " O   HOH Z  69 " =    1.460
peak=    4.857 closest distance to " CG  PRO A 198 " =    1.332
peak=    4.852 closest distance to " O   HOH Z 210 " =    1.330
peak=    4.847 closest distance to " O   HOH Z 246 " =    1.698
peak=    4.795 closest distance to " O   HOH Z 433 " =    2.003
peak=    4.738 closest distance to " CB  SER A  63 " =    1.337
peak=    4.699 closest distance to " O   HOH Z 182 " =    1.188
peak=    4.684 closest distance to " CA  TYR A  30 " =    1.062
peak=    4.624 closest distance to " CD2 LEU A   5 " =    1.187
peak=    4.548 closest distance to " O   HOH Z 126 " =    1.889
peak=    4.544 closest distance to " O   HOH Z 416 " =    1.431
peak=    4.504 closest distance to " O   HOH Z  47 " =    1.877
peak=    4.472 closest distance to " O   HOH Z 102 " =    1.456
peak=    4.449 closest distance to " O   HOH Z 394 " =    1.819
peak=    4.444 closest distance to " CB  PRO A  54 " =    0.926
peak=    4.427 closest distance to " CD2 LEU A 228 " =    1.163
peak=    4.418 closest distance to " O   HOH Z 411 " =    3.017
peak=    4.376 closest distance to " O   PRO A 198 " =    1.592
peak=    4.373 closest distance to " O   HOH Z 117 " =    1.127
peak=    4.358 closest distance to " O   HOH Z  68 " =    2.016
peak=    4.317 closest distance to " CD  ARG A 269 " =    0.873
peak=    4.272 closest distance to " CG2 THR A 221 " =    1.005
peak=    4.268 closest distance to " C   SER A  32 " =    1.103
peak=    4.257 closest distance to " CB  PRO A 198 " =    1.076
peak=    4.237 closest distance to " CD  ARG A 138 " =    1.282
peak=    4.231 closest distance to " CG1 VAL A 153 " =    1.113
peak=    4.228 closest distance to " O   HOH Z  80 " =    2.093
peak=    4.214 closest distance to " O   HOH Z 184 " =    1.607
peak=    4.203 closest distance to " O   HOH Z 426 " =    1.400
peak=    4.196 closest distance to " O   HOH Z 395 " =    1.385
peak=    4.196 closest distance to " O   HOH Z  11 " =    1.302
peak=    4.187 closest distance to " O   HOH Z 133 " =    2.028
peak=    4.173 closest distance to " O   HOH Z 163 " =    1.923
peak=    4.165 closest distance to " CB  ASN A 187 " =    1.139
peak=    4.158 closest distance to " CG  PRO A 213 " =    1.338
peak=    4.146 closest distance to " O   HOH Z 277 " =    1.143
peak=    4.132 closest distance to " CB  TRP A 179 " =    1.384
peak=    4.106 closest distance to " NH2BARG A 102 " =    1.050
peak=    4.072 closest distance to " CB  ARG A 275 " =    0.892
peak=    4.071 closest distance to " O   HOH Z  63 " =    1.640
peak=    4.060 closest distance to " CG1 ILE A  49 " =    1.724
peak=    4.035 closest distance to " CB  ALA A 100 " =    1.518
peak=    4.033 closest distance to " O   HOH Z 234 " =    3.765
peak=    4.032 closest distance to " O   HOH Z 402 " =    1.600
peak=    4.017 closest distance to " O   HOH Z 363 " =    1.182
peak=    4.016 closest distance to " OE1 GLN A  11 " =    1.896
peak=    4.011 closest distance to " CG AARG A 275 " =    1.135
peak=    4.005 closest distance to " CA  ALA A 160 " =    0.964
peak=    4.003 closest distance to " CG  LEU A 228 " =    1.297
peak=    4.000 closest distance to " O   HOH Z  47 " =    1.491
peak=    3.985 closest distance to " CA  GLU A 152 " =    0.910
peak=    3.981 closest distance to " O   HOH Z  15 " =    2.204
peak=    3.980 closest distance to " O   HOH Z  49 " =    1.138
peak=    3.966 closest distance to " CB  ASN A 148 " =    1.227
peak=    3.957 closest distance to " O   HOH Z 124 " =    1.407
peak=    3.956 closest distance to " O   HOH Z 134 " =    2.178
peak=    3.944 closest distance to " O   HOH Z 153 " =    1.937
peak=    3.938 closest distance to " O   HOH Z 137 " =    1.991
peak=    3.937 closest distance to " CZ  PHE A 192 " =    1.053
peak=    3.921 closest distance to " O   HOH Z 276 " =    1.400
peak=    3.913 closest distance to " CB  ASP A 124 " =    0.909
peak=    3.890 closest distance to " CA  ALA A 295 " =    1.085
peak=    3.890 closest distance to " O   HOH Z 118 " =    1.638
peak=    3.876 closest distance to " O   HOH Z  88 " =    2.924
peak=    3.874 closest distance to " CD  ARG A 159 " =    0.833
peak=    3.871 closest distance to " O   HOH Z 185 " =    1.811
peak=    3.868 closest distance to " CB  GLU A 152 " =    1.188
peak=    3.867 closest distance to " NH1 ARG A  56 " =    1.077
peak=    3.863 closest distance to " O   HOH Z 368 " =    1.141
peak=    3.862 closest distance to " O   HOH Z   4 " =    1.967
peak=    3.843 closest distance to " O   HOH Z 174 " =    1.626
peak=    3.839 closest distance to " CA  ALA A  21 " =    1.359
peak=    3.837 closest distance to " O   HOH Z 236 " =    1.831
peak=    3.837 closest distance to " O   HOH Z 389 " =    1.968
peak=    3.827 closest distance to " O   GLY A  91 " =    1.274
peak=    3.823 closest distance to " O   HOH Z 431 " =    1.370
peak=    3.809 closest distance to " O   HOH Z 425 " =    1.584
peak=    3.806 closest distance to " O   HOH Z 196 " =    2.114
peak=    3.805 closest distance to " O   HOH Z 112 " =    1.466
peak=    3.804 closest distance to " CB  GLU A 128 " =    1.197
peak=    3.804 closest distance to " CG1 ILE A  33 " =    1.444
peak=    3.785 closest distance to " CB  ALA A 137 " =    1.197
peak=    3.782 closest distance to " O   HOH Z 271 " =    2.447
peak=    3.780 closest distance to " CB  GLN A  58 " =    0.922
peak=    3.779 closest distance to " O   HOH Z 301 " =    1.522
peak=    3.778 closest distance to " O   HOH Z 272 " =    2.007
peak=    3.771 closest distance to " CA  ASP A 191 " =    0.818
peak=    3.765 closest distance to " CB  GLN A 183 " =    1.283
peak=    3.764 closest distance to " CD  ARG A  66 " =    2.932
peak=    3.764 closest distance to " CD1 TRP A 266 " =    1.136
peak=    3.760 closest distance to " N   ASN A  39 " =    1.219
peak=    3.759 closest distance to " O   HOH Z 137 " =    1.835
peak=    3.741 closest distance to " O   HOH Z 192 " =    1.532
peak=    3.740 closest distance to " CD  LYS A 119 " =    1.402
peak=    3.740 closest distance to " O   SER A  87 " =    2.452
peak=    3.738 closest distance to " CG2 THR A  42 " =    0.940
peak=    3.729 closest distance to " O   HOH Z  30 " =    1.716
peak=    3.725 closest distance to " CB  SER A 141 " =    1.032
peak=    3.724 closest distance to " O   HOH Z 225 " =    2.171
peak=    3.722 closest distance to " O   HOH Z 156 " =    3.533
peak=    3.721 closest distance to " NH1 ARG A 269 " =    0.942
peak=    3.718 closest distance to " O   HOH Z  19 " =    2.096
peak=    3.716 closest distance to " CA  THR A 246 " =    1.240
peak=    3.713 closest distance to " O   HOH Z 279 " =    1.284
peak=    3.709 closest distance to " O   HOH Z  43 " =    1.831
peak=    3.708 closest distance to " CG  GLN A  77 " =    0.807
peak=    3.707 closest distance to " O   HOH Z 232 " =    2.151
peak=    3.707 closest distance to " CA  GLY A 196 " =    0.893
peak=    3.703 closest distance to " CB  ALA A 256 " =    1.110
peak=    3.695 closest distance to " N   SER A 164 " =    1.058
peak=    3.686 closest distance to " CB  TYR A 169 " =    0.778
peak=    3.680 closest distance to " O   HOH Z 386 " =    2.222
peak=    3.679 closest distance to " O   HOH Z 404 " =    1.518
peak=    3.673 closest distance to " CD BLYS A 290 " =    1.084
peak=    3.668 closest distance to " O   HOH Z 387 " =    2.677
peak=    3.662 closest distance to " O   HOH Z  78 " =    2.217
peak=    3.656 closest distance to " C   VAL A 265 " =    1.328
peak=    3.653 closest distance to " O   HOH Z 193 " =    1.717
peak=    3.650 closest distance to " O   HOH Z 332 " =    1.613
peak=    3.646 closest distance to " O   HOH Z 336 " =    1.840
peak=    3.641 closest distance to " CA  LYS A 117 " =    1.271
peak=    3.641 closest distance to " CB  SER A   3 " =    1.475
peak=    3.640 closest distance to " CA  ILE A  33 " =    1.649
peak=    3.627 closest distance to " O   HOH Z 104 " =    3.313
peak=    3.626 closest distance to " O   HOH Z 279 " =    2.252
peak=    3.623 closest distance to " CG  PRO A 243 " =    1.160
peak=    3.616 closest distance to " O   HOH Z  61 " =    1.401
peak=    3.615 closest distance to " N   ALA A 256 " =    1.051
peak=    3.613 closest distance to " NZ  LYS A 117 " =    3.183
peak=    3.613 closest distance to " O   ASN A 301 " =    2.580
peak=    3.611 closest distance to " O   HOH Z 183 " =    1.517
peak=    3.600 closest distance to " O   HOH Z 368 " =    2.775
peak=    3.595 closest distance to " OE1 GLN A  58 " =    5.894
peak=    3.590 closest distance to " CE  LYS A 119 " =    1.118
peak=    3.584 closest distance to " CD1 LEU A   5 " =    1.440
peak=    3.583 closest distance to " NE2 GLN A  11 " =    1.067
peak=    3.582 closest distance to " CB  SER A  28 " =    0.988
peak=    3.581 closest distance to " O   HOH Z 420 " =    5.763
peak=    3.581 closest distance to " O   HOH Z  40 " =    1.987
peak=    3.578 closest distance to " CG  ASP A 231 " =    1.165
peak=    3.573 closest distance to " O   HOH Z 344 " =    2.903
peak=    3.571 closest distance to " OD1 ASN A 217 " =    1.645
peak=    3.570 closest distance to " CB  TRP A 266 " =    0.956
peak=    3.570 closest distance to " C   GLY A  80 " =    1.220
peak=    3.570 closest distance to " CB  LEU A 143 " =    1.100
peak=    3.569 closest distance to " O   HOH Z 155 " =    1.669
peak=    3.567 closest distance to " O   HOH Z  97 " =    1.956
peak=    3.564 closest distance to " CG2 THR A 220 " =    0.854
peak=    3.560 closest distance to " CA  SER A  87 " =    0.864
peak=    3.551 closest distance to " O   HOH Z  13 " =    1.560
peak=    3.550 closest distance to " CA  ILE A 106 " =    0.825
peak=    3.544 closest distance to " O   HOH Z  57 " =    1.730
peak=    3.541 closest distance to " O   HOH Z 227 " =    1.777
peak=    3.541 closest distance to " O   HOH Z  21 " =    1.912
peak=    3.537 closest distance to " O   HOH Z 128 " =    2.160
peak=    3.537 closest distance to " CA  ARG A  36 " =    1.136
peak=    3.535 closest distance to " CB  VAL A 265 " =    1.291
peak=    3.532 closest distance to " CD1 LEU A 300 " =    1.213
peak=    3.531 closest distance to " O   HOH Z  89 " =    3.749
peak=    3.524 closest distance to " CB  LEU A 228 " =    1.280
peak=    3.521 closest distance to " CD2 LEU A 255 " =    1.320
peak=    3.519 closest distance to " N   HIS A 108 " =    1.859
peak=    3.515 closest distance to " CD1 LEU A 222 " =    0.871
peak=    3.513 closest distance to " NH1 ARG A  14 " =    1.169
peak=    3.512 closest distance to " CZ  PHE A 218 " =    1.080
peak=    3.509 closest distance to " O   HOH Z 316 " =    3.054
peak=    3.508 closest distance to " O   HOH Z 303 " =    2.336
peak=    3.507 closest distance to " CD2 LEU A 297 " =    0.871
peak=    3.506 closest distance to " O   HOH Z 211 " =    2.401
peak=    3.503 closest distance to " NH2BARG A 145 " =    2.094
peak=    3.499 closest distance to " O   HOH Z 277 " =    2.071
peak=    3.495 closest distance to " CB  GLU A 236 " =    1.261
peak=    3.486 closest distance to " NH1AARG A 145 " =    1.052
peak=    3.482 closest distance to " CA  ASP A 140 " =    1.418
peak=    3.478 closest distance to " CB AVAL A  41 " =    1.317
peak=    3.478 closest distance to " CA  LEU A 282 " =    1.153
peak=    3.476 closest distance to " O   HOH Z 403 " =    1.968
peak=    3.474 closest distance to " O   HOH Z 136 " =    1.529
peak=    3.472 closest distance to " O   HOH Z 132 " =    2.552
peak=    3.471 closest distance to " O   HOH Z  66 " =    2.197
peak=    3.469 closest distance to " O   HOH Z   5 " =    1.611
peak=    3.469 closest distance to " NH2 ARG A 156 " =    1.176
peak=    3.469 closest distance to " N   LYS A 166 " =    0.892
peak=    3.466 closest distance to " CB  MET A  40 " =    0.771
peak=    3.458 closest distance to " O   HOH Z 369 " =    2.036
peak=    3.449 closest distance to " O   HOH Z 221 " =    1.270
peak=    3.445 closest distance to " O   HOH Z 418 " =    1.428
peak=    3.445 closest distance to " CB  ALA A 291 " =    1.295
peak=    3.436 closest distance to " O   HOH Z 406 " =    1.780
peak=    3.436 closest distance to " O   HOH Z  54 " =    1.231
peak=    3.436 closest distance to " OE1 GLU A   2 " =    2.210
peak=    3.424 closest distance to " O   HOH Z 281 " =    3.950
peak=    3.422 closest distance to " CA  ARG A 195 " =    1.217
peak=    3.419 closest distance to " CA  MET A  40 " =    1.093
peak=    3.418 closest distance to " CA  GLN A 223 " =    0.922
peak=    3.417 closest distance to " CB  ALA A  71 " =    1.295
peak=    3.416 closest distance to " CB  VAL A 202 " =    1.441
peak=    3.416 closest distance to " CB  SER A 216 " =    0.843
peak=    3.414 closest distance to " CG1BVAL A 121 " =    1.254
peak=    3.413 closest distance to " O   HOH Z 234 " =    1.837
peak=    3.413 closest distance to " OG  SER A  97 " =    3.439
peak=    3.412 closest distance to " OG ASER A 134 " =    1.281
peak=    3.410 closest distance to " O   HOH Z 174 " =    1.870
peak=    3.410 closest distance to " CG2 VAL A 197 " =    1.287
peak=    3.402 closest distance to " CE1 TYR A 186 " =    1.359
peak=    3.397 closest distance to " CB  GLN A  88 " =    1.197
peak=    3.394 closest distance to " O   HOH Z   1 " =    2.728
peak=    3.391 closest distance to " CA  GLN A 183 " =    1.822
peak=    3.387 closest distance to " OD2 ASP A 286 " =    2.993
peak=    3.386 closest distance to " CA  ASN A 127 " =    1.129
peak=    3.383 closest distance to " CB  MET A  47 " =    1.049
peak=    3.373 closest distance to " CD  LYS A 166 " =    1.507
peak=    3.373 closest distance to " O   HOH Z 327 " =    2.635
peak=    3.367 closest distance to " O   HOH Z 410 " =    1.310
peak=    3.363 closest distance to " CA  GLY A 267 " =    1.120
peak=    3.362 closest distance to " CE3 TRP A  85 " =    1.245
peak=    3.358 closest distance to " O   HOH Z 197 " =    1.949
peak=    3.348 closest distance to " O   ASP A 124 " =    1.129
peak=    3.345 closest distance to " NH1BARG A 145 " =    1.374
peak=    3.343 closest distance to " O   HOH Z 149 " =    1.480
peak=    3.334 closest distance to " CB  GLU A 277 " =    0.912
peak=    3.333 closest distance to " N   TYR A  15 " =    0.814
peak=    3.331 closest distance to " O   HOH Z 245 " =    1.400
peak=    3.331 closest distance to " O   HOH Z  22 " =    2.580
peak=    3.328 closest distance to " O   HOH Z  94 " =    2.287
peak=    3.327 closest distance to " CD  ARG A 195 " =    0.989
peak=    3.323 closest distance to " O   HOH Z 118 " =    1.658
peak=    3.323 closest distance to " CA  VAL A  41 " =    0.824
peak=    3.322 closest distance to " CB  ILE A 199 " =    1.060
peak=    3.322 closest distance to " O   HOH Z 171 " =    3.918
peak=    3.321 closest distance to " O   HOH Z 186 " =    1.139
peak=    3.320 closest distance to " CB  GLN A 194 " =    0.882
peak=    3.316 closest distance to " O   HOH Z 313 " =    1.920
peak=    3.314 closest distance to " CG2 ILE A 106 " =    0.964
peak=    3.313 closest distance to " CA  GLY A  75 " =    1.249
peak=    3.313 closest distance to " CB  TRP A 123 " =    1.049
peak=    3.312 closest distance to " CB  TYR A 247 " =    0.986
peak=    3.311 closest distance to " ND1 HIS A  81 " =    1.573
peak=    3.308 closest distance to " O   HOH Z 108 " =    1.349
peak=    3.303 closest distance to " O   HOH Z  99 " =    2.489
peak=    3.298 closest distance to " O   TYR A 116 " =    1.213
peak=    3.298 closest distance to " O   HOH Z 189 " =    2.829
peak=    3.297 closest distance to " OD1 ASN A  69 " =    2.504
peak=    3.297 closest distance to " O   HOH Z  54 " =    2.286
peak=    3.296 closest distance to " O   HOH Z 359 " =    1.395
peak=    3.295 closest distance to " O   HOH Z 280 " =    2.931
peak=    3.294 closest distance to " O   HOH Z 365 " =    2.937
peak=    3.291 closest distance to " CZ3 TRP A  92 " =    1.358
peak=    3.288 closest distance to " O   HOH Z 180 " =    2.220
peak=    3.281 closest distance to " O   HOH Z 109 " =    2.285
peak=    3.278 closest distance to " CB  PHE A  16 " =    1.432
peak=    3.273 closest distance to " CG  LEU A 167 " =    1.085
peak=    3.272 closest distance to " CE2 PHE A 204 " =    0.876
peak=    3.271 closest distance to " CB  ARG A  79 " =    1.023
peak=    3.266 closest distance to " O   HOH Z  49 " =    2.089
peak=    3.266 closest distance to " CA  ALA A 100 " =    1.219
peak=    3.260 closest distance to " O   HOH Z 244 " =    1.700
peak=    3.254 closest distance to " CB  LYS A 193 " =    1.092
peak=    3.253 closest distance to " O   HOH Z 374 " =    2.721
peak=    3.252 closest distance to " CB  ASN A 142 " =    0.990
peak=    3.252 closest distance to " O   HOH Z 424 " =    3.508
peak=    3.251 closest distance to " O   HOH Z  93 " =    2.703
peak=    3.247 closest distance to " NE2 HIS A 115 " =    0.931
peak=    3.245 closest distance to " CB  TYR A  30 " =    1.058
peak=    3.244 closest distance to " O   HOH Z 155 " =    2.731
peak=    3.239 closest distance to " CA  ALA A 291 " =    1.018
peak=    3.238 closest distance to " CB  MET A 105 " =    1.440
peak=    3.234 closest distance to " O   HOH Z 427 " =    3.248
peak=    3.233 closest distance to " O   HOH Z 173 " =    2.206
peak=    3.229 closest distance to " CG ALYS A 290 " =    1.155
peak=    3.227 closest distance to " N   ASP A 231 " =    0.738
peak=    3.227 closest distance to " N   PHE A 130 " =    1.194
peak=    3.213 closest distance to " O   HOH Z 240 " =    2.291
peak=    3.205 closest distance to " O   HOH Z 263 " =    1.445
peak=    3.204 closest distance to " O   HOH Z 194 " =    2.066
peak=    3.204 closest distance to " O   HOH Z 359 " =    1.926
peak=    3.203 closest distance to " CA  ASN A 284 " =    1.091
peak=    3.200 closest distance to " O   HOH Z 207 " =    2.667
peak=    3.196 closest distance to " CG1 ILE A 120 " =    1.076
peak=    3.188 closest distance to " CG  MET A 185 " =    1.333
peak=    3.186 closest distance to " OG  SER A  22 " =    2.893
peak=    3.184 closest distance to " OH  TYR A 186 " =    1.032
peak=    3.184 closest distance to " CA  TYR A 116 " =    1.535
peak=    3.184 closest distance to " CD1 LEU A 101 " =    1.134
peak=    3.183 closest distance to " O   HOH Z 368 " =    3.708
peak=    3.179 closest distance to " O   HOH Z 434 " =    2.634
peak=    3.179 closest distance to " CA  ASP A 132 " =    1.160
peak=    3.177 closest distance to " CE1 PHE A 208 " =    1.131
peak=    3.177 closest distance to " O   GLY A  23 " =    2.452
peak=    3.176 closest distance to " O   ALA A 165 " =    1.299
peak=    3.175 closest distance to " CB  ALA A 242 " =    1.066
peak=    3.174 closest distance to " O   HOH Z 214 " =    2.300
peak=    3.173 closest distance to " CD  ARG A  14 " =    1.268
peak=    3.171 closest distance to " O   HOH Z 422 " =    2.643
peak=    3.171 closest distance to " O   HOH Z 146 " =    1.575
peak=    3.167 closest distance to " O   HOH Z  37 " =    2.400
peak=    3.166 closest distance to " CB  LYS A  76 " =    0.980
peak=    3.161 closest distance to " CA  ARG A  66 " =    0.922
peak=    3.160 closest distance to " CB  SER A  62 " =    0.827
peak=    3.159 closest distance to " CG2 THR A 251 " =    1.134
peak=    3.159 closest distance to " CA  THR A 221 " =    0.900
peak=    3.158 closest distance to " O   HOH Z 200 " =    1.402
peak=    3.156 closest distance to " O   HOH Z 146 " =    2.016
peak=    3.153 closest distance to " O   HOH Z 144 " =    1.531
peak=    3.147 closest distance to " N   ALA A 233 " =    0.887
peak=    3.143 closest distance to " CB  PHE A  61 " =    0.801
peak=    3.142 closest distance to " OE1 GLN A  58 " =    1.225
peak=    3.139 closest distance to " O   GLN A 278 " =    1.497
peak=    3.137 closest distance to " O   HOH Z 214 " =    2.057
peak=    3.137 closest distance to " CZ2 TRP A 266 " =    1.185
peak=    3.133 closest distance to " O   HOH Z 132 " =    2.456
peak=    3.133 closest distance to " O   HOH Z 260 " =    1.256
peak=    3.131 closest distance to " CB  PRO A 280 " =    1.058
peak=    3.129 closest distance to " CA  ALA A  51 " =    1.077
peak=    3.128 closest distance to " OH  TYR A  30 " =    1.296
peak=    3.126 closest distance to " CB  ARG A  79 " =    1.252
peak=    3.126 closest distance to " O   HOH Z 156 " =    3.468
peak=    3.124 closest distance to " O   HOH Z 391 " =    2.897
peak=    3.124 closest distance to " O   HOH Z 145 " =    2.319
peak=    3.121 closest distance to " O   HOH Z 215 " =    1.466
peak=    3.120 closest distance to " O   HOH Z 339 " =    1.079
peak=    3.117 closest distance to " CB  ALA A 154 " =    1.286
peak=    3.115 closest distance to " O   HOH Z 409 " =    3.363
peak=    3.115 closest distance to " O   HOH Z 132 " =    0.887
peak=    3.114 closest distance to " O   HOH Z 131 " =    2.622
peak=    3.113 closest distance to " O   HOH Z 435 " =    1.883
peak=    3.112 closest distance to " CB  GLN A  73 " =    1.094
peak=    3.108 closest distance to " CD2 TRP A 179 " =    1.368
peak=    3.107 closest distance to " CG  GLN A 205 " =    1.273
peak=    3.104 closest distance to " CG2 VAL A 257 " =    0.874
peak=    3.102 closest distance to " CB  GLU A 152 " =    1.527
peak=    3.099 closest distance to " O   HOH Z 423 " =    3.123
peak=    3.097 closest distance to " CB  ALA A   1 " =    1.187
peak=    3.091 closest distance to " CB  ARG A 139 " =    0.803
peak=    3.087 closest distance to " OD2 ASP A 286 " =    2.286
peak=    3.085 closest distance to " O   HOH Z 417 " =    3.487
peak=    3.071 closest distance to " O   HOH Z 119 " =    2.054
peak=    3.064 closest distance to " N   THR A  52 " =    1.100
peak=    3.034 closest distance to " O   HOH Z  50 " =    3.656
peak=    3.024 closest distance to " O   HOH Z 124 " =    3.595

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 217         
Filter by distance & map next to the model:
   mapped sites are within: 0.477 - 5.213
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 214 from: 217
   mapped sites are within: 0.704 - 5.213

peak=   -5.107 closest distance to " CD  ARG A 138 " =    1.334
peak=   -4.884 closest distance to " O   HOH Z 166 " =    1.494
peak=   -4.817 closest distance to " CG2 VAL A 230 " =    0.927
peak=   -4.751 closest distance to " NH2 ARG A  66 " =    1.171
peak=   -4.560 closest distance to " O   HOH Z  52 " =    2.151
peak=   -4.484 closest distance to " OG ASER A 134 " =    1.158
peak=   -4.388 closest distance to " O   HOH Z  13 " =    1.380
peak=   -4.326 closest distance to " CG  ARG A 138 " =    0.944
peak=   -4.322 closest distance to " O   HOH Z 103 " =    2.280
peak=   -4.316 closest distance to " O   HOH Z 151 " =    1.078
peak=   -4.256 closest distance to " N   ALA A 226 " =    2.134
peak=   -4.252 closest distance to " CG  ASP A 231 " =    0.779
peak=   -4.136 closest distance to " O   HOH Z 210 " =    0.899
peak=   -4.112 closest distance to " O   HOH Z 407 " =    3.577
peak=   -4.104 closest distance to " CD1 PHE A  59 " =    1.918
peak=   -4.053 closest distance to " O   HOH Z  19 " =    2.160
peak=   -4.052 closest distance to " O   HOH Z 184 " =    0.834
peak=   -4.036 closest distance to " O   HOH Z  71 " =    1.023
peak=   -4.028 closest distance to " O   HOH Z 231 " =    1.211
peak=   -4.023 closest distance to " O   HOH Z 400 " =    1.076
peak=   -4.006 closest distance to " O   HOH Z  38 " =    1.030
peak=   -3.994 closest distance to " CG2 VAL A 112 " =    2.516
peak=   -3.986 closest distance to " O   HOH Z 290 " =    1.015
peak=   -3.933 closest distance to " O   HOH Z 351 " =    1.504
peak=   -3.872 closest distance to " O   HOH Z 222 " =    1.205
peak=   -3.861 closest distance to " O   HOH Z 231 " =    1.501
peak=   -3.817 closest distance to " CD2 LEU A 237 " =    2.538
peak=   -3.791 closest distance to " O   HOH Z 120 " =    0.923
peak=   -3.765 closest distance to " O   HOH Z 234 " =    4.328
peak=   -3.763 closest distance to " O   HOH Z 186 " =    1.432
peak=   -3.763 closest distance to " CD1 LEU A  25 " =    2.506
peak=   -3.753 closest distance to " OE2 GLU A   2 " =    1.680
peak=   -3.744 closest distance to " OG  SER A  97 " =    2.246
peak=   -3.739 closest distance to " OXT GLY A 302 " =    2.930
peak=   -3.733 closest distance to " N   ARG A 275 " =    1.184
peak=   -3.728 closest distance to " O   HOH Z 380 " =    4.299
peak=   -3.725 closest distance to " O   HOH Z 411 " =    4.738
peak=   -3.722 closest distance to " CD2 LEU A 167 " =    1.793
peak=   -3.719 closest distance to " OG1 THR A  82 " =    2.058
peak=   -3.712 closest distance to " O   HOH Z   5 " =    1.709
peak=   -3.706 closest distance to " CA  ASN A 127 " =    0.996
peak=   -3.702 closest distance to " O   HOH Z  17 " =    1.300
peak=   -3.700 closest distance to " O   HOH Z  37 " =    1.430
peak=   -3.698 closest distance to " OH  TYR A 169 " =    1.027
peak=   -3.695 closest distance to " O   VAL A 121 " =    0.932
peak=   -3.678 closest distance to " C   THR A 279 " =    1.208
peak=   -3.670 closest distance to " NH2AARG A 275 " =    5.213
peak=   -3.670 closest distance to " C   ASN A 285 " =    2.547
peak=   -3.663 closest distance to " CD  LYS A 289 " =    2.451
peak=   -3.660 closest distance to " CB  GLN A  55 " =    1.379
peak=   -3.660 closest distance to " CG  ARG A 219 " =    2.463
peak=   -3.655 closest distance to " OG  SER A  26 " =    1.370
peak=   -3.651 closest distance to " OE1 GLN A  88 " =    1.013
peak=   -3.649 closest distance to " CG  MET A 105 " =    0.838
peak=   -3.630 closest distance to " CE  MET A  93 " =    1.197
peak=   -3.624 closest distance to " CG  GLU A  53 " =    1.400
peak=   -3.618 closest distance to " CA  ASP A 298 " =    1.082
peak=   -3.618 closest distance to " O   HOH Z 179 " =    2.195
peak=   -3.616 closest distance to " O   HOH Z 385 " =    3.895
peak=   -3.614 closest distance to " OG1 THR A   4 " =    1.918
peak=   -3.613 closest distance to " O   ALA A   1 " =    1.966
peak=   -3.607 closest distance to " O   HOH Z 124 " =    1.384
peak=   -3.606 closest distance to " CA  SER A 164 " =    1.912
peak=   -3.606 closest distance to " CB  ALA A 248 " =    1.992
peak=   -3.592 closest distance to " CA  ALA A 137 " =    2.614
peak=   -3.589 closest distance to " O   HOH Z  30 " =    1.014
peak=   -3.586 closest distance to " O   HOH Z  60 " =    1.776
peak=   -3.581 closest distance to " O   HOH Z 177 " =    1.392
peak=   -3.576 closest distance to " O   HOH Z  94 " =    1.960
peak=   -3.576 closest distance to " CA  GLY A 203 " =    2.282
peak=   -3.575 closest distance to " CB  GLU A 277 " =    1.327
peak=   -3.568 closest distance to " O   GLY A 118 " =    2.219
peak=   -3.565 closest distance to " N   SER A 134 " =    1.264
peak=   -3.558 closest distance to " CD2 TYR A 293 " =    2.086
peak=   -3.558 closest distance to " CE2 TRP A  85 " =    1.061
peak=   -3.557 closest distance to " ND2BASN A 224 " =    1.917
peak=   -3.554 closest distance to " OD2 ASP A 171 " =    1.934
peak=   -3.552 closest distance to " O   HOH Z  55 " =    2.587
peak=   -3.546 closest distance to " O   HOH Z  43 " =    1.758
peak=   -3.542 closest distance to " O   HOH Z 198 " =    1.626
peak=   -3.515 closest distance to " CB  ALA A  43 " =    2.684
peak=   -3.512 closest distance to " CG1 VAL A 296 " =    1.274
peak=   -3.510 closest distance to " C   ASN A 187 " =    1.876
peak=   -3.510 closest distance to " O   HOH Z 423 " =    1.052
peak=   -3.508 closest distance to " CA  GLY A  23 " =    2.202
peak=   -3.502 closest distance to " N   THR A 235 " =    1.183
peak=   -3.500 closest distance to " CB  ARG A 138 " =    1.339
peak=   -3.493 closest distance to " O   HOH Z 396 " =    1.667
peak=   -3.492 closest distance to " O   HOH Z 113 " =    2.076
peak=   -3.491 closest distance to " O   HOH Z 275 " =    1.630
peak=   -3.484 closest distance to " O   HOH Z 351 " =    1.345
peak=   -3.483 closest distance to " C   ALA A 158 " =    1.262
peak=   -3.476 closest distance to " OD1 ASP A 231 " =    0.944
peak=   -3.467 closest distance to " O   HOH Z  11 " =    1.347
peak=   -3.465 closest distance to " O   HOH Z  92 " =    1.187
peak=   -3.463 closest distance to " O   HOH Z  15 " =    1.645
peak=   -3.460 closest distance to " O   HOH Z 246 " =    1.207
peak=   -3.460 closest distance to " CG  ARG A 269 " =    2.344
peak=   -3.460 closest distance to " O   HOH Z 388 " =    1.768
peak=   -3.458 closest distance to " CA  TYR A  68 " =    2.664
peak=   -3.450 closest distance to " O   HOH Z  69 " =    0.733
peak=   -3.446 closest distance to " SG ACYS A 201 " =    1.070
peak=   -3.441 closest distance to " O   HOH Z 156 " =    1.408
peak=   -3.439 closest distance to " O   HOH Z 189 " =    1.992
peak=   -3.434 closest distance to " CD  GLU A 236 " =    1.053
peak=   -3.431 closest distance to " N   GLN A  58 " =    1.591
peak=   -3.424 closest distance to " CD  ARG A 156 " =    1.962
peak=   -3.421 closest distance to " CB  CYS A 254 " =    2.308
peak=   -3.421 closest distance to " OG  SER A  32 " =    1.181
peak=   -3.418 closest distance to " O   HOH Z 221 " =    1.196
peak=   -3.413 closest distance to " CG  TRP A 266 " =    2.018
peak=   -3.401 closest distance to " O   PRO A 198 " =    1.289
peak=   -3.395 closest distance to " CE2 TYR A 293 " =    2.644
peak=   -3.393 closest distance to " CG1 VAL A 112 " =    2.537
peak=   -3.390 closest distance to " CB  ALA A 161 " =    2.718
peak=   -3.377 closest distance to " CE2 TYR A  30 " =    2.723
peak=   -3.369 closest distance to " OE2 GLU A  53 " =    1.189
peak=   -3.366 closest distance to " NE2 GLN A  88 " =    0.851
peak=   -3.357 closest distance to " O   HOH Z 221 " =    1.283
peak=   -3.357 closest distance to " OH  TYR A 172 " =    1.630
peak=   -3.352 closest distance to " NE2 GLN A 194 " =    2.273
peak=   -3.339 closest distance to " CB  TYR A  15 " =    2.345
peak=   -3.336 closest distance to " CB  PHE A 208 " =    2.353
peak=   -3.329 closest distance to " O   HOH Z 185 " =    2.328
peak=   -3.328 closest distance to " O   LEU A 255 " =    1.673
peak=   -3.326 closest distance to " O   HOH Z 165 " =    2.019
peak=   -3.325 closest distance to " CB  SER A 146 " =    2.143
peak=   -3.325 closest distance to " CD  ARG A 219 " =    2.640
peak=   -3.324 closest distance to " N   ALA A  43 " =    2.561
peak=   -3.322 closest distance to " CG2BVAL A  41 " =    2.641
peak=   -3.321 closest distance to " CH2 TRP A 179 " =    1.074
peak=   -3.315 closest distance to " OG  SER A  87 " =    1.584
peak=   -3.312 closest distance to " C   ASP A 270 " =    1.221
peak=   -3.312 closest distance to " CD  GLN A  88 " =    0.882
peak=   -3.309 closest distance to " O   HOH Z  48 " =    0.806
peak=   -3.307 closest distance to " CD2 LEU A 237 " =    2.796
peak=   -3.302 closest distance to " O   HOH Z 171 " =    2.424
peak=   -3.281 closest distance to " CB  ALA A 131 " =    2.417
peak=   -3.281 closest distance to " CG2 ILE A  49 " =    2.638
peak=   -3.278 closest distance to " O   THR A 251 " =    1.796
peak=   -3.276 closest distance to " CB  ALA A 291 " =    2.528
peak=   -3.274 closest distance to " O   GLY A 203 " =    2.490
peak=   -3.272 closest distance to " NE2 HIS A  86 " =    1.018
peak=   -3.264 closest distance to " CB  LEU A 167 " =    2.227
peak=   -3.261 closest distance to " ND2 ASN A  60 " =    1.868
peak=   -3.260 closest distance to " CB  ALA A 227 " =    2.424
peak=   -3.259 closest distance to " O   HOH Z 416 " =    0.704
peak=   -3.251 closest distance to " O   VAL A  67 " =    2.613
peak=   -3.247 closest distance to " O   HOH Z 252 " =    1.037
peak=   -3.241 closest distance to " CD1 TYR A 247 " =    2.203
peak=   -3.238 closest distance to " O   HOH Z 296 " =    2.051
peak=   -3.234 closest distance to " O   HOH Z 389 " =    1.195
peak=   -3.233 closest distance to " O   HOH Z  39 " =    1.982
peak=   -3.230 closest distance to " O   HOH Z 423 " =    2.166
peak=   -3.229 closest distance to " O   HOH Z  91 " =    1.820
peak=   -3.227 closest distance to " O   HOH Z  49 " =    0.999
peak=   -3.225 closest distance to " O  BHOH Z 338 " =    0.843
peak=   -3.219 closest distance to " CD  ARG A  14 " =    3.143
peak=   -3.218 closest distance to " CD2 LEU A 143 " =    2.477
peak=   -3.214 closest distance to " O   GLY A 196 " =    1.210
peak=   -3.212 closest distance to " O   HOH Z 283 " =    2.019
peak=   -3.211 closest distance to " CZ  PHE A 218 " =    1.238
peak=   -3.210 closest distance to " O   TYR A  15 " =    1.643
peak=   -3.207 closest distance to " NZ  LYS A 119 " =    1.440
peak=   -3.204 closest distance to " CE  MET A 105 " =    2.065
peak=   -3.202 closest distance to " CG  PRO A 243 " =    1.574
peak=   -3.202 closest distance to " O   HOH Z 166 " =    2.005
peak=   -3.201 closest distance to " OG  SER A  62 " =    4.601
peak=   -3.200 closest distance to " O   HOH Z   6 " =    1.953
peak=   -3.199 closest distance to " NE2 GLN A  58 " =    0.907
peak=   -3.198 closest distance to " CD1 LEU A 228 " =    2.596
peak=   -3.198 closest distance to " N   LEU A 282 " =    2.317
peak=   -3.194 closest distance to " CA  SER A 276 " =    1.421
peak=   -3.180 closest distance to " CD  LYS A 119 " =    0.963
peak=   -3.180 closest distance to " O   THR A  31 " =    2.002
peak=   -3.176 closest distance to " CZ3 TRP A  92 " =    1.180
peak=   -3.175 closest distance to " C   VAL A 265 " =    0.879
peak=   -3.174 closest distance to " O   GLY A  80 " =    2.488
peak=   -3.172 closest distance to " O   HOH Z 117 " =    1.346
peak=   -3.156 closest distance to " O   HOH Z  37 " =    2.212
peak=   -3.156 closest distance to " C   TRP A 274 " =    1.037
peak=   -3.153 closest distance to " NH1 ARG A 195 " =    2.382
peak=   -3.152 closest distance to " O   HOH Z 281 " =    4.398
peak=   -3.152 closest distance to " CD2 TRP A 274 " =    1.139
peak=   -3.152 closest distance to " C   PRO A 213 " =    1.576
peak=   -3.151 closest distance to " CA  GLY A 241 " =    3.203
peak=   -3.148 closest distance to " O   HOH Z 277 " =    0.957
peak=   -3.142 closest distance to " NH2 ARG A  66 " =    5.204
peak=   -3.140 closest distance to " CB  PRO A 163 " =    2.724
peak=   -3.137 closest distance to " O   HOH Z 370 " =    2.411
peak=   -3.137 closest distance to " N   ASP A 272 " =    1.145
peak=   -3.136 closest distance to " O   HOH Z 414 " =    1.669
peak=   -3.129 closest distance to " CD1 LEU A   5 " =    2.599
peak=   -3.124 closest distance to " CD2 LEU A 300 " =    2.801
peak=   -3.123 closest distance to " O   HOH Z 418 " =    1.620
peak=   -3.122 closest distance to " O   HOH Z 108 " =    2.238
peak=   -3.121 closest distance to " ND2 ASN A  45 " =    1.006
peak=   -3.121 closest distance to " O   HOH Z 402 " =    1.250
peak=   -3.120 closest distance to " N   ILE A 120 " =    1.099
peak=   -3.120 closest distance to " O   HOH Z 352 " =    0.945
peak=   -3.117 closest distance to " ND2 ASN A  60 " =    1.516
peak=   -3.113 closest distance to " O   MET A  47 " =    2.586
peak=   -3.109 closest distance to " SG  CYS A 260 " =    2.666
peak=   -3.109 closest distance to " O   HOH Z 200 " =    1.437
peak=   -3.104 closest distance to " O   GLY A 211 " =    1.563
peak=   -3.100 closest distance to " CE1 HIS A  81 " =    1.220
peak=   -3.095 closest distance to " N   GLY A  17 " =    1.561
peak=   -3.090 closest distance to " O   SER A 135 " =    1.855
peak=   -3.089 closest distance to " CD  PRO A 198 " =    1.141
peak=   -3.079 closest distance to " O   HOH Z 154 " =    1.383
peak=   -3.063 closest distance to " CD  ARG A 139 " =    1.493
peak=   -3.056 closest distance to " CD1 LEU A 101 " =    2.669
peak=   -3.043 closest distance to " CB  ARG A  79 " =    2.526
peak=   -3.042 closest distance to " CD  GLN A 223 " =    1.240

================= 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    :  0.5009 0.4921   6.302232e+00   6.290011e+00
   1_bss:  0.4940 0.4820   6.299480e+00   6.286125e+00
   1_xyz:  0.4341 0.4552   6.227566e+00   6.256202e+00
   1_adp:  0.3957 0.4442   6.178123e+00   6.242985e+00
   1_occ:  0.3952 0.4435   6.177259e+00   6.243271e+00
   2_bss:  0.3943 0.4389   6.178604e+00   6.243109e+00
   2_xyz:  0.3109 0.3866   6.016470e+00   6.156940e+00
   2_adp:  0.2864 0.3644   5.959707e+00   6.116769e+00
   2_occ:  0.2862 0.3642   5.959080e+00   6.116572e+00
   3_bss:  0.2845 0.3609   5.958100e+00   6.114833e+00
   3_xyz:  0.2120 0.2653   5.681504e+00   5.862238e+00
   3_adp:  0.1876 0.2396   5.579647e+00   5.773609e+00
   3_occ:  0.1871 0.2396   5.579113e+00   5.773822e+00
   4_bss:  0.1856 0.2387   5.577591e+00   5.771876e+00
   4_xyz:  0.1522 0.1996   5.403397e+00   5.614894e+00
   4_adp:  0.1464 0.1943   5.373505e+00   5.586566e+00
   4_occ:  0.1462 0.1942   5.373272e+00   5.586795e+00
   5_bss:  0.1464 0.1946   5.376190e+00   5.588716e+00
   5_xyz:  0.1358 0.1808   5.308799e+00   5.523077e+00
   5_adp:  0.1322 0.1797   5.295625e+00   5.518824e+00
   5_occ:  0.1321 0.1796   5.295413e+00   5.518756e+00
   5_bss:  0.1321 0.1796   5.295375e+00   5.518695e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   7.628  10.196   6.712   0.000   0.000   0.000
   1_xyz:  0.300  20.000   7.628  10.196   6.712   0.000   0.000   0.000
   1_adp:  0.300  20.000   7.628  10.196   6.712   0.000   0.000   0.000
   1_occ:  0.300  20.000   7.628  10.196   6.712   0.000   0.000   0.000
   2_bss:  0.303  41.890   4.546   6.638   4.531   0.000   0.000   0.000
   2_xyz:  0.303  41.890   4.546   6.638   4.531   0.000   0.000   0.000
   2_adp:  0.303  41.890   4.546   6.638   4.531   0.000   0.000   0.000
   2_occ:  0.303  41.890   4.546   6.638   4.531   0.000   0.000   0.000
   3_bss:  0.325  61.434   2.664   3.812   2.445   0.000   0.000   0.000
   3_xyz:  0.325  61.434   2.664   3.812   2.445   0.000   0.000   0.000
   3_adp:  0.325  61.434   2.664   3.812   2.445   0.000   0.000   0.000
   3_occ:  0.325  61.434   2.664   3.812   2.445   0.000   0.000   0.000
   4_bss:  0.327  60.334   1.287   2.178   1.363   0.000   0.000   0.000
   4_xyz:  0.327  60.334   1.287   2.178   1.363   0.000   0.000   0.000
   4_adp:  0.327  60.334   1.287   2.178   1.363   0.000   0.000   0.000
   4_occ:  0.327  60.334   1.287   2.178   1.363   0.000   0.000   0.000
   5_bss:  0.325  56.738   0.682   1.337   1.064   0.000   0.000   0.000
   5_xyz:  0.325  56.738   0.682   1.337   1.064   0.000   0.000   0.000
   5_adp:  0.325  56.738   0.682   1.337   1.064   0.000   0.000   0.000
   5_occ:  0.325  56.738   0.682   1.337   1.064   0.000   0.000   0.000
   5_bss:  0.323  57.055  -0.302   0.239   0.063   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.589 0.3598  0.4236    78297.709
   1_bss:  62.799 0.3553  0.5218    76293.931
   1_xyz:  57.391 0.4240  0.6118    65030.659
   1_adp:  54.169 0.4654  0.7368    59988.962
   1_occ:  54.164 0.4654  0.7366    60024.014
   2_bss:  53.977 0.4676  0.6741    59695.923
   2_xyz:  44.134 0.5906  0.8524    43762.408
   2_adp:  40.218 0.6388  0.9041    37972.129
   2_occ:  40.196 0.6391  0.9040    37928.884
   3_bss:  39.972 0.6416  0.8396    37605.816
   3_xyz:  27.272 0.7861  0.9700    18572.834
   3_adp:  23.898 0.8222  0.9857    15028.744
   3_occ:  23.906 0.8222  0.9855    15050.492
   4_bss:  23.792 0.8232  0.9405    14930.676
   4_xyz:  19.260 0.8681  0.9717    10290.770
   4_adp:  18.478 0.8760  0.9753     9781.969
   4_occ:  18.479 0.8760  0.9750     9789.048
   5_bss:  18.515 0.8757  0.9553     9849.625
   5_xyz:  17.012 0.8895  0.9597     8505.252
   5_adp:  16.895 0.8906  0.9550     8449.112
   5_occ:  16.891 0.8907  0.9550     8452.172
   5_bss:  16.890 0.8907  0.9566     8450.763
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4111e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4111e+01
   1_xyz:   1.819  0.014  0.112 18.276  0.007  4.124   1.6159e-01
   1_adp:   1.819  0.014  0.112 18.276  0.007  4.124   1.6159e-01
   1_occ:   1.819  0.014  0.112 18.276  0.007  4.124   1.6159e-01
   2_bss:   1.819  0.014  0.112 18.276  0.007  4.124   1.6159e-01
   2_xyz:   1.493  0.012  0.100 17.223  0.006  4.118   1.2946e-01
   2_adp:   1.493  0.012  0.100 17.223  0.006  4.118   1.2946e-01
   2_occ:   1.493  0.012  0.100 17.223  0.006  4.118   1.2946e-01
   3_bss:   1.493  0.012  0.100 17.223  0.006  4.118   1.2946e-01
   3_xyz:   1.336  0.011  0.089 16.209  0.006  4.115   1.0557e-01
   3_adp:   1.336  0.011  0.089 16.209  0.006  4.115   1.0557e-01
   3_occ:   1.336  0.011  0.089 16.209  0.006  4.115   1.0557e-01
   4_bss:   1.336  0.011  0.089 16.209  0.006  4.115   1.0557e-01
   4_xyz:   1.072  0.008  0.079 15.767  0.004  4.128   7.0198e-02
   4_adp:   1.072  0.008  0.079 15.767  0.004  4.128   7.0198e-02
   4_occ:   1.072  0.008  0.079 15.767  0.004  4.128   7.0198e-02
   5_bss:   1.072  0.008  0.079 15.767  0.004  4.128   7.0198e-02
   5_xyz:   1.011  0.007  0.075 15.377  0.003  4.128   6.1986e-02
   5_adp:   1.011  0.007  0.075 15.377  0.003  4.128   6.1986e-02
   5_occ:   1.011  0.007  0.075 15.377  0.003  4.128   6.1986e-02
   5_bss:   1.011  0.007  0.075 15.377  0.003  4.128   6.1986e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0134e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0134e+00
   1_xyz:  16.198  0.182  0.523 87.716  0.049  2.154   1.1008e-01
   1_adp:  16.198  0.182  0.523 87.716  0.049  2.154   1.1008e-01
   1_occ:  16.198  0.182  0.523 87.716  0.049  2.154   1.1008e-01
   2_bss:  16.198  0.182  0.523 87.716  0.049  2.154   1.1008e-01
   2_xyz:   9.874  0.128  0.309 85.290  0.054  1.990   9.0530e-02
   2_adp:   9.874  0.128  0.309 85.290  0.054  1.990   9.0530e-02
   2_occ:   9.874  0.128  0.309 85.290  0.054  1.990   9.0530e-02
   3_bss:   9.874  0.128  0.309 85.290  0.054  1.990   9.0530e-02
   3_xyz:   8.475  0.070  0.285 82.818  0.061  2.202   1.6489e-01
   3_adp:   8.475  0.070  0.285 82.818  0.061  2.202   1.6489e-01
   3_occ:   8.475  0.070  0.285 82.818  0.061  2.202   1.6489e-01
   4_bss:   8.475  0.070  0.285 82.818  0.061  2.202   1.6489e-01
   4_xyz:   7.741  0.053  0.404 89.963  0.038  2.295   7.9642e-02
   4_adp:   7.741  0.053  0.404 89.963  0.038  2.295   7.9642e-02
   4_occ:   7.741  0.053  0.404 89.963  0.038  2.295   7.9642e-02
   5_bss:   7.741  0.053  0.404 89.963  0.038  2.295   7.9642e-02
   5_xyz:   7.555  0.042  0.364 80.739  0.038  2.305   5.7417e-02
   5_adp:   7.555  0.042  0.364 80.739  0.038  2.305   5.7417e-02
   5_occ:   7.555  0.042  0.364 80.739  0.038  2.305   5.7417e-02
   5_bss:   7.555  0.042  0.364 80.739  0.038  2.305   5.7417e-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: 134.58   0.00  15.73  77.69   0.00  13.60 134.58   0.00  27.30
   1_occ: 134.58   0.00  15.73  77.69   0.00  13.60 134.58   0.00  27.30
   2_bss: 134.58   0.00  15.73  77.69   0.00  13.60 134.58   0.00  27.30
   2_xyz: 134.58   0.00  15.73  77.69   0.00  13.60 134.58   0.00  27.30
   2_adp: 121.69   0.00  14.60  73.41   0.00  11.44 121.69   0.00  31.84
   2_occ: 121.69   0.00  14.60  73.41   0.00  11.44 121.69   0.00  31.84
   3_bss: 121.69   0.00  14.60  73.41   0.00  11.44 121.69   0.00  31.84
   3_xyz: 121.69   0.00  14.60  73.41   0.00  11.44 121.69   0.00  31.84
   3_adp: 111.05   0.00  14.70  81.47   0.00  10.40 111.05   2.32  38.13
   3_occ: 111.05   0.00  14.70  81.47   0.00  10.40 111.05   2.32  38.13
   4_bss: 111.05   0.00  14.70  81.47   0.00  10.40 111.05   2.32  38.13
   4_xyz: 111.05   0.00  14.70  81.47   0.00  10.40 111.05   2.32  38.13
   4_adp: 103.95   0.00  14.48  84.18   0.00  10.11 103.95   2.75  38.26
   4_occ: 103.95   0.00  14.48  84.18   0.00  10.11 103.95   2.75  38.26
   5_bss: 103.95   0.00  14.48  84.18   0.00  10.11 103.95   2.75  38.26
   5_xyz: 103.95   0.00  14.48  84.18   0.00  10.11 103.95   2.75  38.26
   5_adp:  97.77   0.00  14.56  89.47   0.00   9.99  97.77   2.06  39.45
   5_occ:  97.77   0.00  14.56  89.47   0.00   9.99  97.77   2.06  39.45
   5_bss:  98.85   1.08  15.63  90.55   1.08  11.06  98.85   3.13  40.53
------------------------------------------------------------------------
 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:    1.147    0.021    0.417
   1_adp:    1.147    0.021    0.417
   1_occ:    1.147    0.021    0.417
   2_bss:    1.147    0.021    0.417
   2_xyz:    1.901    0.020    0.662
   2_adp:    1.901    0.020    0.662
   2_occ:    1.901    0.020    0.662
   3_bss:    1.901    0.020    0.662
   3_xyz:    1.716    0.052    0.807
   3_adp:    1.716    0.052    0.807
   3_occ:    1.716    0.052    0.807
   4_bss:    1.716    0.052    0.807
   4_xyz:    1.940    0.045    0.858
   4_adp:    1.940    0.045    0.858
   4_occ:    1.940    0.045    0.858
   5_bss:    1.940    0.045    0.858
   5_xyz:    1.892    0.058    0.889
   5_adp:    1.892    0.058    0.889
   5_occ:    1.892    0.058    0.889
   5_bss:    1.892    0.058    0.889
------------------------------------------------------------------------

CPU time actual refinement: 356.20


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/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_1190/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1190/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 356.04 
  Macro-tasks:
    bulk solvent and scale       = 41.23  
    individual site refinement   = 142.58 
    weights calculation          = 33.26  
    collect and process          = 6.38   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 223.59 
  Micro-tasks:
    mask                            = 2.47   
    f_calc                          = 115.52 
    alpha_beta                      = 8.51   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 122.89 
    fmodel                         = 7.07   
    r_factors                      = 0.29   
    phase_errors                   = 10.16  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 268.36 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.060 micro seconds
Total CPU time: 6.16 minutes
from_scatterers_fft:    650 calls, 115.03 s
gradients_fft:          594 calls, 110.22 s

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

# Date 2008-01-16 Time 03:25:30 PST -0800 (1200482730.59 s)
Start R-work = 0.5009, R-free = 0.4921 (no bulk solvent and anisotropic scale)
Final R-work = 0.1477, R-free = 0.1950 (no bulk solvent and anisotropic scale)

Start R-work = 0.4940, R-free = 0.4820
Final R-work = 0.1321, R-free = 0.1796