# Date 2008-01-16 Time 02:27:41 PST -0800 (1200479261.15 s)
#phil __OFF__

Command line arguments: "../845.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 6854
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 845

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 48.1033, 88.1178, 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: 3.24, 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: (70.6012, 48.1033, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1289 2.01068
Completeness in resolution range: 0.954769
Completeness with d_max=infinity: 0.9518

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1289
                             d_min =   2.0107

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 48.1033, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1289 2.01068
Completeness in resolution range: 0.954769
Completeness with d_max=infinity: 0.9518

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1294 -  4.3018 [2164/2192]  1947   217  10.0%
  bin  2:  4.3018 -  3.4275 [2058/2077]  1854   204   9.9%
  bin  3:  3.4275 -  2.9981 [2050/2070]  1845   205  10.0%
  bin  4:  2.9981 -  2.7257 [2020/2045]  1819   201  10.0%
  bin  5:  2.7257 -  2.5313 [2012/2031]  1805   207  10.3%
  bin  6:  2.5313 -  2.3827 [1998/2044]  1801   197   9.9%
  bin  7:  2.3827 -  2.2638 [1997/2030]  1801   196   9.8%
  bin  8:  2.2638 -  2.1655 [1985/2021]  1781   204  10.3%
  bin  9:  2.1655 -  2.0824 [1959/1988]  1760   199  10.2%
  bin 10:  2.0824 -  2.0107 [1346/2019]  1217   129   9.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/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:
        1.77 -     2.39: 16
        2.39 -     3.02: 1998
        3.02 -     3.65: 4506
        3.65 -     4.27: 8867
        4.27 -     4.90: 12257
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.767 3.040 -x+1,y+1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.886 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.889 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  1.967 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 27639 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_845/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/model_refine_001.geo

CPU time processing inputs: 8.98


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 48.10325 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5169   r_free= 0.5087   ksol= 0.00   Bsol= 0.00   scale= 0.749    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.310285                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1294 -  4.7977 0.99   1399  157 0.4254 0.4246       6.652      6.6447|
|  2:  4.7977 -  3.8284 0.99   1347  151 0.4615 0.5031      6.8899      6.9796|
|  3:  3.8284 -  3.3505 0.99   1324  147 0.4991 0.4528      6.7461       6.695|
|  4:  3.3505 -  3.0469 0.99   1309  136 0.5156 0.4742      6.5769      6.5021|
|  5:  3.0469 -  2.8300 0.99   1306  150 0.5465 0.5030      6.4011      6.4269|
|  6:  2.8300 -  2.6641 0.98   1297  143 0.5446 0.5461       6.294       6.213|
|  7:  2.6641 -  2.5313 0.99   1288  150 0.5366 0.4751      6.2624      6.1565|
|  8:  2.5313 -  2.4216 0.98   1308  137 0.5285 0.5012      6.1969      6.1942|
|  9:  2.4216 -  2.3287 0.98   1277  147 0.5450 0.6640      6.1187      6.1942|
| 10:  2.3287 -  2.2486 0.97   1254  138 0.5836 0.5463      6.1292      6.1606|
| 11:  2.2486 -  2.1785 0.99   1290  147 0.5445 0.5536      6.0341       6.048|
| 12:  2.1785 -  2.1164 0.98   1284  139 0.5531 0.5583      5.9791      6.0211|
| 13:  2.1164 -  2.0608 0.97   1248  136 0.5552 0.4987       5.899       5.832|
| 14:  2.0608 -  2.0107 0.55    699   81 0.5518 0.5466      5.8732      5.7769|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1294 -  4.7977  1399   157  0.63  40.17   0.77     0.65      92264.37|
|  2:  4.7977 -  3.8284  1347   151  0.63  41.54   0.83     0.67     136272.17|
|  3:  3.8284 -  3.3505  1324   147  0.51  50.94   0.77     0.62     141629.14|
|  4:  3.3505 -  3.0469  1309   136  0.41  58.72   0.75     0.49     121337.00|
|  5:  3.0469 -  2.8300  1306   150  0.35  63.64   0.70     0.42      92045.66|
|  6:  2.8300 -  2.6641  1297   143  0.33  65.02   0.67     0.39      77372.15|
|  7:  2.6641 -  2.5313  1288   150  0.33  64.91   0.71     0.38      68618.36|
|  8:  2.5313 -  2.4216  1308   137  0.30  67.82   0.72     0.34      64946.60|
|  9:  2.4216 -  2.3287  1277   147  0.22  73.93   0.67     0.26      63927.24|
| 10:  2.3287 -  2.2486  1254   138  0.18  76.98   0.69     0.21      58840.29|
| 11:  2.2486 -  2.1785  1290   147  0.17  77.23   0.70     0.21      55155.66|
| 12:  2.1785 -  2.1164  1284   139  0.19  75.81   0.72     0.24      49841.91|
| 13:  2.1164 -  2.0608  1248   136  0.18  77.01   0.68     0.22      42684.47|
| 14:  2.0608 -  2.0107   699    81  0.14  79.98   0.70     0.14      32488.02|
|alpha:            min =        0.14 max =            0.67 mean =         0.39|
|beta:             min =    32488.02 max =       141629.14 mean =     80511.94|
|figures of merit: min =        0.00 max =            1.00 mean =         0.34|
|phase err.(work): min =        0.00 max =           89.99 mean =        64.44|
|phase err.(test): min =        0.00 max =           89.94 mean =        64.89|
|-----------------------------------------------------------------------------|

============================== 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 = 23.403583             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.019   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.352484              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.693   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       26 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      162 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      671 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1472 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2554 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3825 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4939 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6437 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7566 |
|-----------------------------------------------------------------------------|
|-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 |       54.748 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       1.795 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    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 = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5213   r_free= 0.5099   ksol= 0.00   Bsol= 0.00   scale= 0.723    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.311186                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5106   r_free= 0.5021   ksol= 0.30   Bsol= 20.00   scale= 0.937   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.43,10.93,9.77,0.00,0.00,0.00); trace/3= 8.71                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.306240                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.226253             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.851   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.050679              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.457   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5106      final r-factor (work) = 0.4537          |
| start r-factor (free) = 0.5021      final r-factor (free) = 0.4677          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 118.5508 = 20.23 * 0.50 * 6.3089 + 1.00 * 54.7477                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 63.4880 = 20.23 * 0.50 * 6.2628 + 1.00 * 0.1516                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4537      final r-factor (work) = 0.4129          |
| start r-factor (free) = 0.4677      final r-factor (free) = 0.4631          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.8578 = 2.05 * 1.00 * 6.2628 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.7724 = 2.05 * 1.00 * 6.2145 + 1.00 * 0.0283                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    124.35  18.16    None  None   None       |
|    all(noH): 2823   0      0.00    124.35  18.16    None  None   None       |
|    Sol.    : 438    0      0.00    124.35  28.34    None  None   None       |
|    Mac.    : 2385   0      0.00    93.16   16.29    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 -  12.435: 1245   |   5:    62.176 -  74.611:   35        |
|      1:    12.435 -  24.870:  839   |   6:    74.611 -  87.046:   13        |
|      2:    24.870 -  37.306:  422   |   7:    87.046 -  99.481:    6        |
|      3:    37.306 -  49.741:  188   |   8:    99.481 - 111.916:    0        |
|      4:    49.741 -  62.176:   73   |   9:   111.916 - 124.352:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4129 r_free = 0.4631             target_work(ml) = 6.208         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4118 r_free = 0.4634             target_work(ml) = 6.208         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4118   r_free= 0.4634   ksol= 0.30   Bsol= 20.00   scale= 1.099   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.43,10.93,9.77,0.00,0.00,0.00); trace/3= 8.71                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.208304                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4098   r_free= 0.4574   ksol= 0.33   Bsol= 80.00   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.23,6.47,5.83,0.00,0.00,0.00); trace/3= 4.84                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.75 A                  |
| x-ray target function (ml) for work reflections: 6.209898                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.373538             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.567  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.605133              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.920  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4098      final r-factor (work) = 0.3555          |
| start r-factor (free) = 0.4574      final r-factor (free) = 0.4299          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.4626 = 11.37 * 0.50 * 6.2094 + 1.00 * 0.1510                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.0928 = 11.37 * 0.50 * 6.1521 + 1.00 * 0.1074                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3555      final r-factor (work) = 0.3485          |
| start r-factor (free) = 0.4299      final r-factor (free) = 0.4151          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7511 = 0.61 * 1.00 * 6.1521 + 1.00 * 0.0283                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7097 = 0.61 * 1.00 * 6.1136 + 1.00 * 0.0102                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.65  15.40    None  None   None       |
|    all(noH): 2823   0      0.00    114.65  15.40    None  None   None       |
|    Sol.    : 438    0      0.00    114.65  27.88    None  None   None       |
|    Mac.    : 2385   0      0.00    79.81   13.11    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 -  11.465: 1349   |   5:    57.324 -  68.789:   12        |
|      1:    11.465 -  22.930:  876   |   6:    68.789 -  80.254:   10        |
|      2:    22.930 -  34.395:  395   |   7:    80.254 -  91.719:    4        |
|      3:    34.395 -  45.859:  125   |   8:    91.719 - 103.184:    1        |
|      4:    45.859 -  57.324:   50   |   9:   103.184 - 114.649:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3485 r_free = 0.4151             target_work(ml) = 6.101         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3482 r_free = 0.4155             target_work(ml) = 6.101         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3482   r_free= 0.4155   ksol= 0.33   Bsol= 80.00   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.23,6.47,5.83,0.00,0.00,0.00); trace/3= 4.84                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.100826                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3477   r_free= 0.4142   ksol= 0.33   Bsol= 77.46   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.88,4.91,3.89,0.00,0.00,0.00); trace/3= 3.56                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.60 A                  |
| x-ray target function (ml) for work reflections: 6.102191                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.199822             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.924   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.538310              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 117.053  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3477      final r-factor (work) = 0.2829          |
| start r-factor (free) = 0.4142      final r-factor (free) = 0.3364          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.2847 = 10.20 * 0.50 * 6.1133 + 1.00 * 0.1074                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.8445 = 10.20 * 0.50 * 6.0251 + 1.00 * 0.1169                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2829      final r-factor (work) = 0.2658          |
| start r-factor (free) = 0.3364      final r-factor (free) = 0.3278          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2539 = 0.54 * 1.00 * 6.0251 + 1.00 * 0.0105                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2111 = 0.54 * 1.00 * 5.8985 + 1.00 * 0.0359                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    144.32  15.32    None  None   None       |
|    all(noH): 2823   0      0.00    144.32  15.32    None  None   None       |
|    Sol.    : 438    0      0.00    113.37  30.93    None  None   None       |
|    Mac.    : 2385   0      0.00    144.32  12.46    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  14.432: 1658   |   5:    72.160 -  86.592:   12        |
|      1:    14.432 -  28.864:  807   |   6:    86.592 - 101.024:    2        |
|      2:    28.864 -  43.296:  260   |   7:   101.024 - 115.456:    1        |
|      3:    43.296 -  57.728:   65   |   8:   115.456 - 129.888:    0        |
|      4:    57.728 -  72.160:   17   |   9:   129.888 - 144.320:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2658 r_free = 0.3278             target_work(ml) = 5.889         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2653 r_free = 0.3282             target_work(ml) = 5.888         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2653   r_free= 0.3282   ksol= 0.33   Bsol= 77.46   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.88,4.91,3.89,0.00,0.00,0.00); trace/3= 3.56                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.887977                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2640   r_free= 0.3280   ksol= 0.33   Bsol= 80.00   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.54,2.96,2.25,0.00,0.00,0.00); trace/3= 1.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.887032                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.167653              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.266  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.682967              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 94.728   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2640      final r-factor (work) = 0.2219          |
| start r-factor (free) = 0.3280      final r-factor (free) = 0.2800          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.3580 = 5.17 * 0.50 * 5.8987 + 1.00 * 0.1169                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.1019 = 5.17 * 0.50 * 5.8159 + 1.00 * 0.0747                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2219      final r-factor (work) = 0.2044          |
| start r-factor (free) = 0.2800      final r-factor (free) = 0.2605          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9934 = 0.68 * 1.00 * 5.8159 + 1.00 * 0.0214                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9064 = 0.68 * 1.00 * 5.6980 + 1.00 * 0.0148                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.14  15.82    None  None   None       |
|    all(noH): 2823   0      0.00    104.14  15.82    None  None   None       |
|    Sol.    : 438    0      0.00    104.14  39.50    None  None   None       |
|    Mac.    : 2385   0      0.00    84.80   11.47    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 -  10.414: 1444   |   5:    52.069 -  62.483:   72        |
|      1:    10.414 -  20.828:  740   |   6:    62.483 -  72.896:   44        |
|      2:    20.828 -  31.241:  229   |   7:    72.896 -  83.310:   20        |
|      3:    31.241 -  41.655:  159   |   8:    83.310 -  93.724:    6        |
|      4:    41.655 -  52.069:  107   |   9:    93.724 - 104.138:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2044 r_free = 0.2605             target_work(ml) = 5.671         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2042 r_free = 0.2610             target_work(ml) = 5.671         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2042   r_free= 0.2610   ksol= 0.33   Bsol= 80.00   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.54,2.96,2.25,0.00,0.00,0.00); trace/3= 1.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.671035                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2043   r_free= 0.2612   ksol= 0.33   Bsol= 80.00   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.69,2.30,2.40,0.00,0.00,0.00); trace/3= 1.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.671407                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.737867              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.169  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.608228              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.803  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2043      final r-factor (work) = 0.1655          |
| start r-factor (free) = 0.2612      final r-factor (free) = 0.2155          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.7240 = 3.74 * 0.50 * 5.6980 + 1.00 * 0.0749                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.5196 = 3.74 * 0.50 * 5.5860 + 1.00 * 0.0798                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1655      final r-factor (work) = 0.1536          |
| start r-factor (free) = 0.2155      final r-factor (free) = 0.2022          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4125 = 0.61 * 1.00 * 5.5860 + 1.00 * 0.0150                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3247 = 0.61 * 1.00 * 5.4417 + 1.00 * 0.0150                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.09  15.68    None  None   None       |
|    all(noH): 2823   0      0.00    100.09  15.68    None  None   None       |
|    Sol.    : 438    0      1.09    100.09  43.29    None  None   None       |
|    Mac.    : 2385   0      0.00    91.28   10.61    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 -  10.009: 1499   |   5:    50.047 -  60.056:   86        |
|      1:    10.009 -  20.019:  730   |   6:    60.056 -  70.065:   59        |
|      2:    20.019 -  30.028:  181   |   7:    70.065 -  80.075:   38        |
|      3:    30.028 -  40.037:  113   |   8:    80.075 -  90.084:   15        |
|      4:    40.037 -  50.047:   96   |   9:    90.084 - 100.093:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1536 r_free = 0.2022             target_work(ml) = 5.414         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1535 r_free = 0.2022             target_work(ml) = 5.414         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1535   r_free= 0.2022   ksol= 0.33   Bsol= 80.00   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.69,2.30,2.40,0.00,0.00,0.00); trace/3= 1.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.414006                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1294 -  4.7977 0.99   1399  157 0.1130 0.1546      5.5271      5.7103|
|  2:  4.7977 -  3.8284 0.99   1347  151 0.1049 0.1291       5.628      5.8117|
|  3:  3.8284 -  3.3505 0.99   1324  147 0.1413 0.1929       5.735      6.0773|
|  4:  3.3505 -  3.0469 0.99   1309  136 0.1658 0.2089      5.7127      5.8572|
|  5:  3.0469 -  2.8300 0.99   1306  150 0.1863 0.2049      5.6151       5.721|
|  6:  2.8300 -  2.6641 0.98   1297  143 0.1678 0.2681      5.4714      5.7151|
|  7:  2.6641 -  2.5313 0.99   1288  150 0.1730 0.2077      5.4475      5.5817|
|  8:  2.5313 -  2.4216 0.98   1308  137 0.1704 0.2133      5.3882      5.6175|
|  9:  2.4216 -  2.3287 0.98   1277  147 0.1774 0.2487      5.3255      5.6091|
| 10:  2.3287 -  2.2486 0.97   1254  138 0.1664 0.2216      5.2632        5.42|
| 11:  2.2486 -  2.1785 0.99   1290  147 0.1667 0.2420      5.2143      5.5165|
| 12:  2.1785 -  2.1164 0.98   1284  139 0.1586 0.2064      5.1328      5.3749|
| 13:  2.1164 -  2.0608 0.97   1248  136 0.1665 0.2313      5.0839      5.2816|
| 14:  2.0608 -  2.0107 0.55    699   81 0.1602 0.2205      5.0192      5.2022|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1294 -  4.7977  1399   157  0.92  11.52   0.95     0.92       9815.31|
|  2:  4.7977 -  3.8284  1347   151  0.93  10.99   1.01     0.99      13280.28|
|  3:  3.8284 -  3.3505  1324   147  0.90  15.49   1.03     1.02      16994.55|
|  4:  3.3505 -  3.0469  1309   136  0.88  18.45   1.01     0.98      16896.46|
|  5:  3.0469 -  2.8300  1306   150  0.84  22.02   1.02     1.00      14681.46|
|  6:  2.8300 -  2.6641  1297   143  0.85  21.97   0.98     0.93      11790.09|
|  7:  2.6641 -  2.5313  1288   150  0.86  21.11   1.00     0.97      10589.04|
|  8:  2.5313 -  2.4216  1308   137  0.85  21.64   1.00     0.94       9868.12|
|  9:  2.4216 -  2.3287  1277   147  0.84  22.52   1.01     0.96       8842.61|
| 10:  2.3287 -  2.2486  1254   138  0.84  22.30   1.00     0.95       7942.61|
| 11:  2.2486 -  2.1785  1290   147  0.85  21.69   0.99     0.92       7223.77|
| 12:  2.1785 -  2.1164  1284   139  0.86  20.85   1.00     0.98       6457.20|
| 13:  2.1164 -  2.0608  1248   136  0.84  22.41   0.99     0.95       5877.20|
| 14:  2.0608 -  2.0107   699    81  0.85  22.05   0.95     0.88       5094.82|
|alpha:            min =        0.88 max =            1.02 mean =         0.96|
|beta:             min =     5094.82 max =        16994.55 mean =     10607.38|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.97 mean =        19.47|
|phase err.(test): min =        0.00 max =           89.57 mean =        18.34|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1538   r_free= 0.2026   ksol= 0.34   Bsol= 82.30   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.03,0.22,0.80,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.416426                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.13 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1538   r_free= 0.2026   ksol= 0.34   Bsol= 82.30   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.03,0.22,0.80,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.416426                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1294 -  4.7977 0.99   1399  157 0.1151 0.1585      5.5482      5.7309|
|  2:  4.7977 -  3.8284 0.99   1347  151 0.1058 0.1298      5.6389      5.8194|
|  3:  3.8284 -  3.3505 0.99   1324  147 0.1413 0.1918      5.7369      6.0734|
|  4:  3.3505 -  3.0469 0.99   1309  136 0.1658 0.2091      5.7133      5.8582|
|  5:  3.0469 -  2.8300 0.99   1306  150 0.1865 0.2047      5.6158      5.7215|
|  6:  2.8300 -  2.6641 0.98   1297  143 0.1676 0.2676      5.4708      5.7121|
|  7:  2.6641 -  2.5313 0.99   1288  150 0.1728 0.2081      5.4468      5.5828|
|  8:  2.5313 -  2.4216 0.98   1308  137 0.1700 0.2132      5.3869       5.616|
|  9:  2.4216 -  2.3287 0.98   1277  147 0.1773 0.2483      5.3249      5.6072|
| 10:  2.3287 -  2.2486 0.97   1254  138 0.1663 0.2226      5.2631      5.4221|
| 11:  2.2486 -  2.1785 0.99   1290  147 0.1665 0.2424       5.214      5.5156|
| 12:  2.1785 -  2.1164 0.98   1284  139 0.1586 0.2076      5.1331      5.3778|
| 13:  2.1164 -  2.0608 0.97   1248  136 0.1666 0.2307      5.0836      5.2809|
| 14:  2.0608 -  2.0107 0.55    699   81 0.1601 0.2189      5.0173      5.1993|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1294 -  4.7977  1399   157  0.92  12.03   0.95     0.91      10446.82|
|  2:  4.7977 -  3.8284  1347   151  0.93  11.23   1.01     0.99      13697.05|
|  3:  3.8284 -  3.3505  1324   147  0.90  15.51   1.02     1.02      17099.38|
|  4:  3.3505 -  3.0469  1309   136  0.88  18.44   1.01     0.97      16899.71|
|  5:  3.0469 -  2.8300  1306   150  0.84  22.03   1.01     0.99      14685.78|
|  6:  2.8300 -  2.6641  1297   143  0.85  21.96   0.97     0.92      11790.69|
|  7:  2.6641 -  2.5313  1288   150  0.86  21.08   1.00     0.96      10565.65|
|  8:  2.5313 -  2.4216  1308   137  0.85  21.61   0.99     0.93       9841.86|
|  9:  2.4216 -  2.3287  1277   147  0.84  22.50   1.00     0.95       8828.77|
| 10:  2.3287 -  2.2486  1254   138  0.84  22.31   0.99     0.94       7950.85|
| 11:  2.2486 -  2.1785  1290   147  0.85  21.72   0.98     0.91       7244.26|
| 12:  2.1785 -  2.1164  1284   139  0.86  20.87   0.99     0.97       6468.78|
| 13:  2.1164 -  2.0608  1248   136  0.84  22.39   0.98     0.94       5868.70|
| 14:  2.0608 -  2.0107   699    81  0.85  21.97   0.94     0.88       5064.55|
|alpha:            min =        0.88 max =            1.02 mean =         0.95|
|beta:             min =     5064.55 max =        17099.38 mean =     10694.28|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           90.00 mean =        19.52|
|phase err.(test): min =        0.00 max =           89.57 mean =        18.42|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.434)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.60    101.69  17.28    None  None   None       |
|    all(noH): 2823   0      1.60    101.69  17.28    None  None   None       |
|    Sol.    : 438    0      2.69    101.69  44.88    None  None   None       |
|    Mac.    : 2385   0      1.60    92.88   12.21    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:     1.595 -  11.605: 1499   |   5:    51.642 -  61.651:   86        |
|      1:    11.605 -  21.614:  730   |   6:    61.651 -  71.661:   59        |
|      2:    21.614 -  31.623:  181   |   7:    71.661 -  81.670:   38        |
|      3:    31.623 -  41.633:  113   |   8:    81.670 -  91.679:   15        |
|      4:    41.633 -  51.642:   96   |   9:    91.679 - 101.689:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 345         
Filter by distance & map next to the model:
   mapped sites are within: 0.545 - 4.788
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 342 from: 345
   mapped sites are within: 0.722 - 4.788

peak=    6.884 closest distance to " O   GLN A  11 " =    1.146
peak=    6.229 closest distance to " OD1 ASN A 301 " =    1.165
peak=    6.015 closest distance to " O   HOH Z 120 " =    1.746
peak=    5.971 closest distance to " CG2 VAL A 230 " =    1.320
peak=    5.955 closest distance to " CG1 ILE A 234 " =    1.435
peak=    5.433 closest distance to " O   HOH Z 342 " =    1.037
peak=    5.337 closest distance to " O   HOH Z 117 " =    1.783
peak=    5.321 closest distance to " O   HOH Z  82 " =    1.178
peak=    5.236 closest distance to " CA  VAL A 230 " =    1.253
peak=    5.229 closest distance to " O   HOH Z  54 " =    1.269
peak=    5.165 closest distance to " NH1 ARG A 138 " =    1.071
peak=    5.106 closest distance to " O   HOH Z 248 " =    1.710
peak=    5.103 closest distance to " CG  ASN A  69 " =    1.115
peak=    5.101 closest distance to " O   HOH Z 422 " =    1.295
peak=    4.974 closest distance to " CG  ARG A 138 " =    1.143
peak=    4.974 closest distance to " O   HOH Z 159 " =    1.291
peak=    4.948 closest distance to " O   HOH Z 426 " =    1.261
peak=    4.923 closest distance to " O   HOH Z  57 " =    1.017
peak=    4.916 closest distance to " CG1 ILE A 120 " =    1.165
peak=    4.912 closest distance to " O   HOH Z 425 " =    1.865
peak=    4.895 closest distance to " CG  LEU A   5 " =    1.309
peak=    4.837 closest distance to " O   HOH Z 210 " =    1.806
peak=    4.821 closest distance to " CG AARG A 275 " =    1.301
peak=    4.785 closest distance to " O   HOH Z 139 " =    1.821
peak=    4.742 closest distance to " O   HOH Z 124 " =    1.496
peak=    4.720 closest distance to " N   SER A 164 " =    0.978
peak=    4.679 closest distance to " O  BHOH Z 338 " =    1.148
peak=    4.650 closest distance to " CB  SER A  63 " =    1.248
peak=    4.603 closest distance to " O   HOH Z 412 " =    3.435
peak=    4.566 closest distance to " O   ASP A 298 " =    0.917
peak=    4.480 closest distance to " CD  ARG A  36 " =    1.097
peak=    4.437 closest distance to " CG  GLN A  77 " =    0.933
peak=    4.413 closest distance to " O   HOH Z 431 " =    1.834
peak=    4.371 closest distance to " CB  ASN A 285 " =    0.982
peak=    4.361 closest distance to " CD2 LEU A 228 " =    1.212
peak=    4.358 closest distance to " CG  PRO A 280 " =    1.033
peak=    4.358 closest distance to " NH2AARG A 145 " =    1.252
peak=    4.357 closest distance to " CB  VAL A 296 " =    1.185
peak=    4.329 closest distance to " O   HOH Z 128 " =    2.014
peak=    4.306 closest distance to " N   ASP A 298 " =    0.949
peak=    4.293 closest distance to " NH2 ARG A 156 " =    1.180
peak=    4.291 closest distance to " CD2 TRP A 179 " =    1.154
peak=    4.288 closest distance to " CZ  PHE A 218 " =    1.097
peak=    4.269 closest distance to " NE2 HIS A 115 " =    1.208
peak=    4.259 closest distance to " CB  SER A 288 " =    1.570
peak=    4.257 closest distance to " CB  GLN A 183 " =    1.175
peak=    4.250 closest distance to " CD  ARG A 138 " =    1.167
peak=    4.229 closest distance to " O   HOH Z 234 " =    3.467
peak=    4.216 closest distance to " ND2 ASN A 301 " =    1.112
peak=    4.205 closest distance to " CB  ARG A 275 " =    0.799
peak=    4.203 closest distance to " CA  ARG A 195 " =    1.194
peak=    4.186 closest distance to " O   HOH Z 261 " =    2.325
peak=    4.175 closest distance to " OH  TYR A  68 " =    1.064
peak=    4.154 closest distance to " CG  LEU A 228 " =    1.354
peak=    4.150 closest distance to " CG  PRO A  54 " =    1.265
peak=    4.132 closest distance to " CB  GLN A  73 " =    1.084
peak=    4.123 closest distance to " O   HOH Z 403 " =    2.189
peak=    4.114 closest distance to " OE1 GLU A   2 " =    1.361
peak=    4.100 closest distance to " CB  GLN A  88 " =    1.285
peak=    4.073 closest distance to " O   HOH Z  54 " =    1.410
peak=    4.069 closest distance to " NH1 ARG A 269 " =    1.020
peak=    4.049 closest distance to " CD  ARG A  36 " =    1.158
peak=    4.040 closest distance to " O   HOH Z 107 " =    1.170
peak=    4.023 closest distance to " CB  SER A  26 " =    0.935
peak=    3.976 closest distance to " NZ  LYS A  48 " =    1.195
peak=    3.970 closest distance to " N   ALA A   1 " =    2.330
peak=    3.966 closest distance to " CZ3 TRP A 266 " =    1.140
peak=    3.961 closest distance to " CA  GLN A  11 " =    1.004
peak=    3.960 closest distance to " CA  TYR A  30 " =    1.014
peak=    3.960 closest distance to " O   HOH Z 343 " =    2.616
peak=    3.938 closest distance to " O   HOH Z 223 " =    1.395
peak=    3.936 closest distance to " CG1 VAL A 296 " =    1.265
peak=    3.934 closest distance to " O   HOH Z 369 " =    1.734
peak=    3.926 closest distance to " C   ALA A 299 " =    0.856
peak=    3.907 closest distance to " N   TYR A  15 " =    0.927
peak=    3.905 closest distance to " O   HOH Z 394 " =    1.811
peak=    3.893 closest distance to " O   HOH Z 294 " =    1.782
peak=    3.888 closest distance to " N   TYR A 247 " =    1.166
peak=    3.882 closest distance to " CB  SER A  62 " =    1.074
peak=    3.878 closest distance to " OD2 ASP A 298 " =    0.933
peak=    3.859 closest distance to " O   HOH Z 158 " =    1.513
peak=    3.851 closest distance to " CB  TRP A 179 " =    1.533
peak=    3.842 closest distance to " O   HOH Z 102 " =    1.528
peak=    3.828 closest distance to " CD  LYS A 166 " =    1.835
peak=    3.821 closest distance to " NH2 ARG A  56 " =    2.328
peak=    3.814 closest distance to " O   HOH Z 279 " =    1.066
peak=    3.813 closest distance to " OE1 GLN A  88 " =    0.962
peak=    3.811 closest distance to " NZ  LYS A  76 " =    0.972
peak=    3.807 closest distance to " CG  ARG A  36 " =    1.310
peak=    3.797 closest distance to " NE2 GLN A  11 " =    1.046
peak=    3.786 closest distance to " CE1 HIS A 108 " =    1.232
peak=    3.784 closest distance to " N   PHE A  59 " =    1.115
peak=    3.778 closest distance to " NH1BARG A 102 " =    1.079
peak=    3.777 closest distance to " O   HOH Z 272 " =    1.430
peak=    3.777 closest distance to " CB  ASN A  39 " =    0.747
peak=    3.768 closest distance to " CA  ALA A 291 " =    0.845
peak=    3.759 closest distance to " CB  PRO A  54 " =    0.941
peak=    3.755 closest distance to " O   HOH Z 401 " =    1.342
peak=    3.740 closest distance to " CB  TRP A 179 " =    1.372
peak=    3.738 closest distance to " O   HOH Z 359 " =    1.761
peak=    3.732 closest distance to " CD  GLN A  73 " =    1.181
peak=    3.715 closest distance to " CA  GLN A  11 " =    1.358
peak=    3.700 closest distance to " O   ASP A 124 " =    1.403
peak=    3.691 closest distance to " CB  ALA A 299 " =    1.159
peak=    3.687 closest distance to " O   HOH Z 193 " =    2.255
peak=    3.681 closest distance to " CB  VAL A 202 " =    1.369
peak=    3.677 closest distance to " O   HOH Z 199 " =    1.605
peak=    3.671 closest distance to " CG  GLN A  11 " =    0.996
peak=    3.666 closest distance to " O   HOH Z 126 " =    1.730
peak=    3.661 closest distance to " O   VAL A  72 " =    0.972
peak=    3.657 closest distance to " CD ALYS A 290 " =    1.212
peak=    3.652 closest distance to " CA  ARG A  66 " =    0.938
peak=    3.637 closest distance to " O   HOH Z 368 " =    3.135
peak=    3.637 closest distance to " CG  PRO A 198 " =    1.373
peak=    3.635 closest distance to " O   HOH Z  38 " =    1.584
peak=    3.635 closest distance to " NH2 ARG A  56 " =    1.269
peak=    3.625 closest distance to " CB AVAL A  41 " =    1.055
peak=    3.623 closest distance to " CB  ALA A 248 " =    1.516
peak=    3.623 closest distance to " O   ALA A 165 " =    1.164
peak=    3.607 closest distance to " O   HOH Z  57 " =    2.685
peak=    3.606 closest distance to " CA  ALA A  21 " =    1.465
peak=    3.599 closest distance to " CD  ARG A 269 " =    0.771
peak=    3.596 closest distance to " CB  MET A  40 " =    0.871
peak=    3.594 closest distance to " N   SER A 271 " =    1.066
peak=    3.587 closest distance to " CB  ALA A 100 " =    1.633
peak=    3.587 closest distance to " CA  ALA A 295 " =    1.009
peak=    3.587 closest distance to " O   HOH Z 377 " =    1.578
peak=    3.585 closest distance to " O   ASN A 301 " =    1.512
peak=    3.584 closest distance to " CA  THR A 246 " =    1.012
peak=    3.576 closest distance to " ND2 ASN A  69 " =    1.301
peak=    3.576 closest distance to " CB  GLU A 175 " =    1.112
peak=    3.576 closest distance to " CB  MET A  47 " =    1.070
peak=    3.576 closest distance to " O   HOH Z 403 " =    1.516
peak=    3.565 closest distance to " CD2 TYR A  68 " =    0.949
peak=    3.562 closest distance to " O   HOH Z 251 " =    1.703
peak=    3.560 closest distance to " OG  SER A  62 " =    3.011
peak=    3.553 closest distance to " O   GLU A   2 " =    1.766
peak=    3.545 closest distance to " CB  TRP A 266 " =    1.048
peak=    3.543 closest distance to " CD  LYS A 289 " =    1.153
peak=    3.541 closest distance to " O   HOH Z  85 " =    2.048
peak=    3.539 closest distance to " O   HOH Z   5 " =    2.303
peak=    3.538 closest distance to " CB  PHE A 283 " =    0.887
peak=    3.536 closest distance to " O   HOH Z 146 " =    2.008
peak=    3.529 closest distance to " N   MET A  47 " =    1.394
peak=    3.528 closest distance to " CG2 THR A  31 " =    0.998
peak=    3.519 closest distance to " CA  SER A  62 " =    0.836
peak=    3.516 closest distance to " CB  TYR A  30 " =    0.937
peak=    3.508 closest distance to " O   SER A  87 " =    2.425
peak=    3.506 closest distance to " CA  VAL A 112 " =    1.165
peak=    3.505 closest distance to " O   HOH Z  27 " =    1.154
peak=    3.501 closest distance to " NH1AARG A 145 " =    1.342
peak=    3.500 closest distance to " O   ASP A 200 " =    1.539
peak=    3.497 closest distance to " O   HOH Z 415 " =    1.187
peak=    3.494 closest distance to " O   HOH Z  26 " =    1.267
peak=    3.493 closest distance to " O   HOH Z 149 " =    2.175
peak=    3.492 closest distance to " CA  ASN A 215 " =    1.083
peak=    3.485 closest distance to " O   PRO A 198 " =    1.634
peak=    3.484 closest distance to " O   HOH Z 404 " =    1.425
peak=    3.482 closest distance to " O   HOH Z 388 " =    1.391
peak=    3.481 closest distance to " O   HOH Z 134 " =    2.291
peak=    3.476 closest distance to " CD1 LEU A 297 " =    1.125
peak=    3.475 closest distance to " CB  TRP A 150 " =    1.526
peak=    3.472 closest distance to " CB  THR A  52 " =    0.872
peak=    3.466 closest distance to " CG  LYS A  76 " =    1.075
peak=    3.465 closest distance to " CB  SER A  62 " =    4.010
peak=    3.464 closest distance to " CA  ALA A 100 " =    1.259
peak=    3.461 closest distance to " CG1BVAL A 121 " =    1.214
peak=    3.460 closest distance to " CB  ASP A 140 " =    1.032
peak=    3.453 closest distance to " CB  ALA A 292 " =    0.795
peak=    3.453 closest distance to " ND2 ASN A 249 " =    2.163
peak=    3.450 closest distance to " OH  TYR A 293 " =    1.160
peak=    3.449 closest distance to " N   LYS A 193 " =    1.543
peak=    3.443 closest distance to " CE1 TYR A 186 " =    1.340
peak=    3.442 closest distance to " O   HOH Z  47 " =    1.331
peak=    3.442 closest distance to " O   HOH Z  63 " =    2.102
peak=    3.427 closest distance to " O   LYS A 289 " =    1.076
peak=    3.426 closest distance to " O   HOH Z 130 " =    2.673
peak=    3.422 closest distance to " O   HOH Z  80 " =    2.356
peak=    3.415 closest distance to " O   HOH Z  52 " =    1.518
peak=    3.414 closest distance to " OE2 GLU A   2 " =    2.170
peak=    3.413 closest distance to " CD  PRO A  54 " =    1.071
peak=    3.410 closest distance to " O   HOH Z 151 " =    2.009
peak=    3.409 closest distance to " O   GLU A 277 " =    1.546
peak=    3.408 closest distance to " ND2 ASN A 215 " =    0.782
peak=    3.402 closest distance to " N   GLY A  75 " =    0.986
peak=    3.401 closest distance to " O   HOH Z 134 " =    1.882
peak=    3.401 closest distance to " CB  GLU A   2 " =    1.015
peak=    3.400 closest distance to " CB  ALA A  34 " =    1.006
peak=    3.398 closest distance to " O   HOH Z 174 " =    1.771
peak=    3.392 closest distance to " O   HOH Z 246 " =    1.435
peak=    3.389 closest distance to " CD2 TRP A 179 " =    2.487
peak=    3.388 closest distance to " O   HOH Z 301 " =    2.398
peak=    3.387 closest distance to " O   HOH Z  40 " =    2.263
peak=    3.379 closest distance to " O   THR A 251 " =    1.162
peak=    3.378 closest distance to " N   ASN A  39 " =    1.171
peak=    3.377 closest distance to " O   HOH Z 250 " =    1.354
peak=    3.377 closest distance to " CA  LEU A   5 " =    0.978
peak=    3.375 closest distance to " CB  ALA A 244 " =    0.968
peak=    3.374 closest distance to " CB  MET A 105 " =    1.329
peak=    3.373 closest distance to " O   HOH Z 132 " =    3.160
peak=    3.368 closest distance to " O   HOH Z 232 " =    2.072
peak=    3.365 closest distance to " O   HOH Z 174 " =    1.332
peak=    3.364 closest distance to " O   HOH Z 214 " =    1.530
peak=    3.364 closest distance to " CA  GLY A 267 " =    0.759
peak=    3.361 closest distance to " O   HOH Z 365 " =    2.220
peak=    3.358 closest distance to " NE2 GLN A 278 " =    2.471
peak=    3.354 closest distance to " O   HOH Z 438 " =    2.872
peak=    3.354 closest distance to " CA  GLY A 196 " =    0.816
peak=    3.351 closest distance to " O   HOH Z 154 " =    1.551
peak=    3.350 closest distance to " CA  ASP A 124 " =    0.918
peak=    3.350 closest distance to " O   HOH Z 133 " =    1.488
peak=    3.348 closest distance to " O   HOH Z 337 " =    1.883
peak=    3.347 closest distance to " O   HOH Z  92 " =    1.167
peak=    3.347 closest distance to " N   ALA A 256 " =    1.138
peak=    3.346 closest distance to " CB  ASN A 187 " =    1.157
peak=    3.343 closest distance to " O   HOH Z 196 " =    1.423
peak=    3.340 closest distance to " O   HOH Z 171 " =    3.612
peak=    3.340 closest distance to " CD1 ILE A 263 " =    1.033
peak=    3.337 closest distance to " CB  THR A 235 " =    1.435
peak=    3.335 closest distance to " CE  MET A  40 " =    1.132
peak=    3.331 closest distance to " O   HOH Z 417 " =    1.503
peak=    3.330 closest distance to " O   ALA A 242 " =    1.231
peak=    3.328 closest distance to " O   HOH Z 163 " =    1.994
peak=    3.320 closest distance to " O   PRO A  90 " =    1.516
peak=    3.319 closest distance to " CB  ASP A 191 " =    1.221
peak=    3.319 closest distance to " O   HOH Z 155 " =    2.972
peak=    3.314 closest distance to " O   HOH Z 131 " =    1.079
peak=    3.312 closest distance to " CB  ARG A 259 " =    2.021
peak=    3.310 closest distance to " O   HOH Z 350 " =    1.340
peak=    3.298 closest distance to " CG1 VAL A 174 " =    1.573
peak=    3.297 closest distance to " N   ASN A 187 " =    0.831
peak=    3.296 closest distance to " O   HOH Z 221 " =    1.230
peak=    3.295 closest distance to " CB  SER A  28 " =    1.027
peak=    3.291 closest distance to " OG1 THR A 294 " =    4.112
peak=    3.290 closest distance to " C   ALA A 295 " =    1.735
peak=    3.290 closest distance to " O   HOH Z 415 " =    1.592
peak=    3.289 closest distance to " CG2 VAL A 296 " =    0.971
peak=    3.287 closest distance to " CB  LEU A 281 " =    0.839
peak=    3.286 closest distance to " N   GLN A 278 " =    1.408
peak=    3.286 closest distance to " CB  PHE A  16 " =    1.205
peak=    3.285 closest distance to " CE3 TRP A  85 " =    1.215
peak=    3.283 closest distance to " CA  ALA A 158 " =    1.354
peak=    3.282 closest distance to " CB  THR A  31 " =    1.443
peak=    3.282 closest distance to " CG2 THR A  42 " =    0.904
peak=    3.274 closest distance to " CD2 LEU A 297 " =    1.115
peak=    3.268 closest distance to " CA  ASN A 217 " =    1.284
peak=    3.265 closest distance to " O   HOH Z 395 " =    1.574
peak=    3.262 closest distance to " NE2 GLN A  58 " =    3.529
peak=    3.261 closest distance to " O   THR A 182 " =    1.583
peak=    3.258 closest distance to " O   HOH Z 172 " =    3.714
peak=    3.256 closest distance to " O   HOH Z  47 " =    1.949
peak=    3.255 closest distance to " CB  ALA A 114 " =    0.868
peak=    3.255 closest distance to " CB  PHE A  16 " =    1.071
peak=    3.252 closest distance to " O   ALA A  84 " =    1.605
peak=    3.249 closest distance to " O   HOH Z  37 " =    1.225
peak=    3.249 closest distance to " CZ3 TRP A 274 " =    4.412
peak=    3.249 closest distance to " O   THR A 220 " =    1.047
peak=    3.247 closest distance to " CB  GLU A 152 " =    1.295
peak=    3.247 closest distance to " O   HOH Z 435 " =    1.906
peak=    3.245 closest distance to " O   HOH Z 427 " =    3.325
peak=    3.245 closest distance to " O   HOH Z 437 " =    2.349
peak=    3.244 closest distance to " O   HOH Z 261 " =    1.198
peak=    3.241 closest distance to " O   HOH Z  88 " =    2.914
peak=    3.241 closest distance to " CA  ALA A 248 " =    1.276
peak=    3.240 closest distance to " CB  SER A  97 " =    1.702
peak=    3.239 closest distance to " CB  SER A 210 " =    1.078
peak=    3.239 closest distance to " O   VAL A 121 " =    0.860
peak=    3.237 closest distance to " CB  GLN A  58 " =    1.359
peak=    3.236 closest distance to " CG2BVAL A 121 " =    1.419
peak=    3.236 closest distance to " O   HOH Z 368 " =    4.153
peak=    3.231 closest distance to " O   HOH Z 379 " =    3.439
peak=    3.230 closest distance to " CE1 PHE A 208 " =    1.109
peak=    3.229 closest distance to " N   ALA A 292 " =    1.075
peak=    3.229 closest distance to " O   HOH Z 418 " =    3.273
peak=    3.226 closest distance to " O   HOH Z 158 " =    2.964
peak=    3.225 closest distance to " CB  SER A  97 " =    1.164
peak=    3.225 closest distance to " CB  VAL A 265 " =    1.282
peak=    3.224 closest distance to " O   HOH Z  56 " =    1.887
peak=    3.223 closest distance to " CG  GLN A 278 " =    1.050
peak=    3.221 closest distance to " O   SER A   3 " =    0.940
peak=    3.220 closest distance to " CA  TYR A 116 " =    1.450
peak=    3.211 closest distance to " CB  ASN A  45 " =    1.050
peak=    3.207 closest distance to " CB  ASN A 148 " =    1.418
peak=    3.203 closest distance to " CB  SER A   3 " =    1.144
peak=    3.202 closest distance to " CG2 THR A 220 " =    0.722
peak=    3.201 closest distance to " CA  ALA A 154 " =    1.181
peak=    3.200 closest distance to " CG  ASP A 231 " =    1.155
peak=    3.195 closest distance to " CD  LYS A  76 " =    1.863
peak=    3.195 closest distance to " CD1 ILE A 199 " =    1.156
peak=    3.194 closest distance to " CG  MET A 185 " =    1.187
peak=    3.191 closest distance to " O   HOH Z 142 " =    1.753
peak=    3.189 closest distance to " OE1 GLN A  58 " =    0.851
peak=    3.188 closest distance to " O   HOH Z  54 " =    1.599
peak=    3.187 closest distance to " O   HOH Z 424 " =    2.897
peak=    3.187 closest distance to " O   HOH Z 188 " =    3.295
peak=    3.185 closest distance to " CB  ARG A 269 " =    1.864
peak=    3.184 closest distance to " O   HOH Z 215 " =    1.318
peak=    3.184 closest distance to " O   HOH Z 421 " =    1.521
peak=    3.183 closest distance to " OG BSER A  99 " =    3.104
peak=    3.183 closest distance to " O   HOH Z 156 " =    4.788
peak=    3.181 closest distance to " O   ARG A 275 " =    0.867
peak=    3.176 closest distance to " O   HOH Z 130 " =    1.072
peak=    3.176 closest distance to " O   HOH Z 214 " =    2.402
peak=    3.175 closest distance to " N   ALA A 180 " =    0.975
peak=    3.170 closest distance to " O   HOH Z 234 " =    2.166
peak=    3.169 closest distance to " CA  CYS A 260 " =    0.955
peak=    3.167 closest distance to " CG1 VAL A 153 " =    1.217
peak=    3.164 closest distance to " CA  TRP A  85 " =    1.100
peak=    3.164 closest distance to " OD2 ASP A  27 " =    1.100
peak=    3.160 closest distance to " CG2 THR A 221 " =    1.126
peak=    3.159 closest distance to " O   HOH Z 141 " =    1.580
peak=    3.156 closest distance to " O   MET A 113 " =    1.117
peak=    3.155 closest distance to " N   ASP A 162 " =    1.210
peak=    3.155 closest distance to " CA  ALA A  51 " =    1.084
peak=    3.153 closest distance to " O   HOH Z 272 " =    2.035
peak=    3.152 closest distance to " OG ASER A  12 " =    1.210
peak=    3.149 closest distance to " O   HOH Z  49 " =    1.494
peak=    3.145 closest distance to " O   HOH Z 189 " =    3.660
peak=    3.144 closest distance to " O   HOH Z 339 " =    1.370
peak=    3.139 closest distance to " OE1 GLN A  73 " =    1.300
peak=    3.137 closest distance to " OD1 ASP A 191 " =    1.789
peak=    3.131 closest distance to " CG1 ILE A  20 " =    1.226
peak=    3.126 closest distance to " CB  ARG A  79 " =    1.122
peak=    3.125 closest distance to " CB  GLU A  46 " =    1.068
peak=    3.125 closest distance to " O   HOH Z 250 " =    1.404
peak=    3.123 closest distance to " CA  VAL A 125 " =    1.104
peak=    3.107 closest distance to " O   HOH Z 144 " =    1.734
peak=    3.106 closest distance to " OG  SER A  22 " =    2.816
peak=    3.102 closest distance to " CB  PHE A 204 " =    1.084
peak=    3.102 closest distance to " O   ALA A 292 " =    1.559
peak=    3.097 closest distance to " CB  GLN A 223 " =    1.443
peak=    3.096 closest distance to " CB  ASN A 217 " =    1.137
peak=    3.090 closest distance to " O   HOH Z 196 " =    2.467
peak=    3.085 closest distance to " O   VAL A 112 " =    1.782
peak=    3.072 closest distance to " O   HOH Z 126 " =    2.839
peak=    3.065 closest distance to " O   HOH Z 153 " =    2.321
peak=    3.063 closest distance to " CG2 VAL A 112 " =    1.609
peak=    3.059 closest distance to " CA  ALA A 160 " =    1.056
peak=    3.050 closest distance to " CG2 ILE A 120 " =    1.257
peak=    3.040 closest distance to " N   CYS A 260 " =    1.002
peak=    3.038 closest distance to " O   HOH Z   9 " =    2.456
peak=    3.031 closest distance to " O   HOH Z  44 " =    1.773

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 231         
Filter by distance & map next to the model:
   mapped sites are within: 0.595 - 5.634
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 229 from: 231
   mapped sites are within: 0.704 - 5.634

peak=   -4.673 closest distance to " CG2 VAL A 230 " =    0.969
peak=   -4.644 closest distance to " O   HOH Z 411 " =    5.251
peak=   -4.440 closest distance to " O   HOH Z 400 " =    0.907
peak=   -4.302 closest distance to " CG1 VAL A 112 " =    2.734
peak=   -4.284 closest distance to " O   HOH Z  44 " =    1.787
peak=   -4.268 closest distance to " CG2BVAL A  41 " =    2.583
peak=   -4.248 closest distance to " CD  GLN A 223 " =    1.128
peak=   -4.195 closest distance to " CD  LYS A 289 " =    2.323
peak=   -4.182 closest distance to " CG  PRO A 243 " =    1.750
peak=   -4.100 closest distance to " CD  GLN A  58 " =    0.826
peak=   -4.074 closest distance to " CB  ALA A 291 " =    2.416
peak=   -4.026 closest distance to " O   GLN A  11 " =    0.823
peak=   -4.010 closest distance to " O   SER A   3 " =    0.922
peak=   -4.003 closest distance to " O   HOH Z 361 " =    4.209
peak=   -3.977 closest distance to " CD  ARG A  14 " =    3.152
peak=   -3.955 closest distance to " N   SER A 134 " =    1.164
peak=   -3.951 closest distance to " OD1 ASN A 301 " =    0.752
peak=   -3.947 closest distance to " O   HOH Z 166 " =    1.455
peak=   -3.937 closest distance to " O   HOH Z 250 " =    1.632
peak=   -3.937 closest distance to " O   PRO A 198 " =    1.205
peak=   -3.927 closest distance to " CG  ARG A 269 " =    2.642
peak=   -3.921 closest distance to " CG1 VAL A 296 " =    1.062
peak=   -3.884 closest distance to " O   HOH Z  52 " =    2.074
peak=   -3.881 closest distance to " O   HOH Z 119 " =    2.140
peak=   -3.870 closest distance to " SG  CYS A 254 " =    2.985
peak=   -3.845 closest distance to " CD  GLN A  11 " =    1.085
peak=   -3.841 closest distance to " O   HOH Z  54 " =    1.282
peak=   -3.841 closest distance to " CD  ARG A 138 " =    1.180
peak=   -3.824 closest distance to " O   HOH Z 151 " =    1.032
peak=   -3.814 closest distance to " O   HOH Z  13 " =    1.716
peak=   -3.813 closest distance to " CZ2 TRP A  92 " =    2.889
peak=   -3.804 closest distance to " CA  VAL A 197 " =    1.007
peak=   -3.790 closest distance to " CA  TRP A 274 " =    0.935
peak=   -3.782 closest distance to " O   ASP A 298 " =    1.669
peak=   -3.777 closest distance to " CA  GLY A 241 " =    2.292
peak=   -3.772 closest distance to " C   ASN A 285 " =    2.387
peak=   -3.767 closest distance to " CA  ASP A 298 " =    1.152
peak=   -3.765 closest distance to " O   HOH Z 196 " =    1.501
peak=   -3.759 closest distance to " O   HOH Z  10 " =    1.696
peak=   -3.755 closest distance to " C   THR A 264 " =    1.428
peak=   -3.746 closest distance to " CG2 THR A 279 " =    1.863
peak=   -3.738 closest distance to " NH1 ARG A 195 " =    0.958
peak=   -3.738 closest distance to " CG2 VAL A 189 " =    2.369
peak=   -3.731 closest distance to " OG  SER A  62 " =    1.007
peak=   -3.731 closest distance to " CB  ALA A 161 " =    2.630
peak=   -3.723 closest distance to " NH2 ARG A  66 " =    1.512
peak=   -3.721 closest distance to " O   HOH Z 216 " =    0.912
peak=   -3.709 closest distance to " O   HOH Z 156 " =    3.280
peak=   -3.686 closest distance to " CG  GLN A  73 " =    0.704
peak=   -3.680 closest distance to " CG  ARG A 138 " =    0.955
peak=   -3.678 closest distance to " O   ASP A 298 " =    0.838
peak=   -3.672 closest distance to " ND2 ASN A  60 " =    1.356
peak=   -3.661 closest distance to " CG1 VAL A 153 " =    2.421
peak=   -3.643 closest distance to " O   HOH Z 174 " =    1.555
peak=   -3.636 closest distance to " O   HOH Z 221 " =    0.839
peak=   -3.633 closest distance to " O   HOH Z 384 " =    1.630
peak=   -3.630 closest distance to " N   ALA A 295 " =    0.936
peak=   -3.628 closest distance to " O   HOH Z 109 " =    3.548
peak=   -3.627 closest distance to " CD1 ILE A 263 " =    2.567
peak=   -3.626 closest distance to " NH2 ARG A  36 " =    1.319
peak=   -3.617 closest distance to " CG2 ILE A 120 " =    1.105
peak=   -3.610 closest distance to " O   HOH Z 368 " =    2.079
peak=   -3.599 closest distance to " CB  ALA A   8 " =    1.358
peak=   -3.598 closest distance to " CZ  TYR A 169 " =    1.433
peak=   -3.593 closest distance to " CD2 TYR A  15 " =    2.318
peak=   -3.592 closest distance to " CA  SER A 276 " =    1.400
peak=   -3.590 closest distance to " O   HOH Z 426 " =    0.920
peak=   -3.589 closest distance to " O   HOH Z  30 " =    1.780
peak=   -3.582 closest distance to " CZ3 TRP A  70 " =    1.423
peak=   -3.581 closest distance to " CD2 LEU A 228 " =    2.650
peak=   -3.577 closest distance to " O   HOH Z  53 " =    1.387
peak=   -3.576 closest distance to " CG  ASP A  50 " =    2.229
peak=   -3.568 closest distance to " NE1 TRP A 266 " =    2.016
peak=   -3.560 closest distance to " CZ  TYR A  68 " =    1.064
peak=   -3.559 closest distance to " CD2 TYR A 293 " =    1.718
peak=   -3.551 closest distance to " CG1AVAL A 121 " =    1.077
peak=   -3.544 closest distance to " O   HOH Z 122 " =    1.166
peak=   -3.535 closest distance to " O   HOH Z 259 " =    1.722
peak=   -3.534 closest distance to " CG1 VAL A 232 " =    2.261
peak=   -3.525 closest distance to " O   HOH Z   7 " =    1.317
peak=   -3.510 closest distance to " C   LYS A 119 " =    1.159
peak=   -3.509 closest distance to " N   VAL A 230 " =    0.885
peak=   -3.504 closest distance to " O   HOH Z 127 " =    1.603
peak=   -3.503 closest distance to " CG  PRO A 163 " =    1.746
peak=   -3.495 closest distance to " O   HOH Z 103 " =    2.331
peak=   -3.494 closest distance to " O   HOH Z 234 " =    4.301
peak=   -3.491 closest distance to " CG1 VAL A 197 " =    2.464
peak=   -3.486 closest distance to " CA  TYR A  68 " =    2.838
peak=   -3.486 closest distance to " CG  GLN A 103 " =    2.085
peak=   -3.485 closest distance to " O   HOH Z 401 " =    1.398
peak=   -3.483 closest distance to " O   HOH Z 265 " =    1.672
peak=   -3.471 closest distance to " O   HOH Z  91 " =    2.204
peak=   -3.466 closest distance to " CD  GLN A  77 " =    0.968
peak=   -3.466 closest distance to " CA  GLU A 277 " =    0.951
peak=   -3.462 closest distance to " O   HOH Z  37 " =    1.329
peak=   -3.461 closest distance to " O   HOH Z 134 " =    2.507
peak=   -3.460 closest distance to " OE2 GLU A 277 " =    2.971
peak=   -3.458 closest distance to " O   HOH Z  40 " =    3.029
peak=   -3.454 closest distance to " O   HOH Z  81 " =    1.353
peak=   -3.453 closest distance to " O   VAL A 121 " =    0.888
peak=   -3.452 closest distance to " O   HOH Z 171 " =    5.086
peak=   -3.439 closest distance to " N   ARG A 275 " =    1.161
peak=   -3.435 closest distance to " O   HOH Z 418 " =    1.533
peak=   -3.433 closest distance to " O   HOH Z  60 " =    1.564
peak=   -3.426 closest distance to " CE3 TRP A 150 " =    2.236
peak=   -3.419 closest distance to " CE2 PHE A 283 " =    2.440
peak=   -3.413 closest distance to " O   HOH Z  64 " =    1.427
peak=   -3.413 closest distance to " O   ASP A 171 " =    0.994
peak=   -3.409 closest distance to " O   HOH Z 131 " =    0.772
peak=   -3.403 closest distance to " CE1 PHE A 218 " =    1.335
peak=   -3.402 closest distance to " O   HOH Z  50 " =    1.182
peak=   -3.398 closest distance to " CB  ALA A  64 " =    2.654
peak=   -3.397 closest distance to " O   SER A  95 " =    2.004
peak=   -3.397 closest distance to " CG2 VAL A 202 " =    2.701
peak=   -3.393 closest distance to " CA  SER A 271 " =    2.285
peak=   -3.388 closest distance to " CD  ARG A  36 " =    0.950
peak=   -3.388 closest distance to " N   ALA A 184 " =    1.054
peak=   -3.387 closest distance to " O   HOH Z 103 " =    1.546
peak=   -3.386 closest distance to " O   HOH Z 114 " =    1.532
peak=   -3.385 closest distance to " OG  SER A  63 " =    0.994
peak=   -3.382 closest distance to " O   HOH Z 351 " =    1.641
peak=   -3.379 closest distance to " O   HOH Z 136 " =    1.294
peak=   -3.379 closest distance to " O   HOH Z 423 " =    1.214
peak=   -3.373 closest distance to " O   SER A 276 " =    1.618
peak=   -3.373 closest distance to " CG  GLN A  58 " =    0.998
peak=   -3.371 closest distance to " O   HOH Z  57 " =    0.943
peak=   -3.370 closest distance to " CG  LEU A   5 " =    1.007
peak=   -3.367 closest distance to " OD2 ASP A 171 " =    2.043
peak=   -3.364 closest distance to " CG  ARG A 259 " =    2.449
peak=   -3.355 closest distance to " O   HOH Z 231 " =    1.685
peak=   -3.354 closest distance to " CG  ASP A 286 " =    1.381
peak=   -3.349 closest distance to " O   HOH Z 369 " =    2.655
peak=   -3.347 closest distance to " CE2 PHE A  61 " =    2.567
peak=   -3.339 closest distance to " O   HOH Z 423 " =    3.171
peak=   -3.339 closest distance to " O   HOH Z 394 " =    1.830
peak=   -3.336 closest distance to " NE2 HIS A 115 " =    1.100
peak=   -3.336 closest distance to " O   ASN A 187 " =    1.687
peak=   -3.334 closest distance to " O   HOH Z 407 " =    3.453
peak=   -3.333 closest distance to " CD1 ILE A 109 " =    2.129
peak=   -3.330 closest distance to " CB  SER A 288 " =    1.279
peak=   -3.330 closest distance to " NE2 GLN A 194 " =    2.117
peak=   -3.329 closest distance to " O   HOH Z 289 " =    1.912
peak=   -3.326 closest distance to " C   ILE A 120 " =    1.244
peak=   -3.322 closest distance to " O   HOH Z 211 " =    1.117
peak=   -3.320 closest distance to " O   VAL A 174 " =    2.004
peak=   -3.320 closest distance to " OD1 ASP A 272 " =    1.537
peak=   -3.316 closest distance to " SG BCYS A 201 " =    0.947
peak=   -3.314 closest distance to " O   HOH Z 422 " =    1.301
peak=   -3.313 closest distance to " OG  SER A  87 " =    1.862
peak=   -3.311 closest distance to " N   GLU A   2 " =    1.338
peak=   -3.310 closest distance to " O   HOH Z 340 " =    1.556
peak=   -3.308 closest distance to " O   ALA A  43 " =    1.748
peak=   -3.307 closest distance to " O   HOH Z 244 " =    1.499
peak=   -3.306 closest distance to " OD1 ASN A 148 " =    1.263
peak=   -3.304 closest distance to " CG  LEU A   5 " =    1.418
peak=   -3.288 closest distance to " CG  LEU A  83 " =    2.025
peak=   -3.285 closest distance to " O   HOH Z  39 " =    0.898
peak=   -3.281 closest distance to " N   VAL A  72 " =    0.925
peak=   -3.279 closest distance to " O   HOH Z 200 " =    1.503
peak=   -3.275 closest distance to " O   HOH Z 414 " =    2.218
peak=   -3.269 closest distance to " CB  PRO A 213 " =    2.179
peak=   -3.259 closest distance to " CA  ASN A 127 " =    0.991
peak=   -3.259 closest distance to " CB  ASP A 162 " =    2.699
peak=   -3.257 closest distance to " CG  PRO A 280 " =    1.801
peak=   -3.255 closest distance to " NE2 GLN A  88 " =    1.000
peak=   -3.250 closest distance to " O   HOH Z 257 " =    1.588
peak=   -3.248 closest distance to " O   HOH Z 290 " =    1.089
peak=   -3.242 closest distance to " CA  GLY A 241 " =    3.413
peak=   -3.241 closest distance to " CA  GLY A  98 " =    2.135
peak=   -3.238 closest distance to " O   HOH Z  11 " =    1.564
peak=   -3.237 closest distance to " O   HOH Z  65 " =    1.670
peak=   -3.230 closest distance to " CD1 PHE A  16 " =    2.038
peak=   -3.229 closest distance to " O   HOH Z 118 " =    4.836
peak=   -3.228 closest distance to " CG  PHE A 283 " =    2.789
peak=   -3.228 closest distance to " O   HOH Z  60 " =    1.984
peak=   -3.227 closest distance to " CD  GLN A  88 " =    1.043
peak=   -3.227 closest distance to " O   HOH Z  43 " =    1.384
peak=   -3.223 closest distance to " SD  MET A 105 " =    2.449
peak=   -3.223 closest distance to " CD  GLU A 128 " =    1.844
peak=   -3.221 closest distance to " O   HOH Z 438 " =    2.745
peak=   -3.220 closest distance to " O   HOH Z  19 " =    2.280
peak=   -3.219 closest distance to " O   HOH Z  35 " =    1.152
peak=   -3.216 closest distance to " CZ2 TRP A 179 " =    2.027
peak=   -3.207 closest distance to " O   HOH Z 137 " =    1.542
peak=   -3.205 closest distance to " O   HOH Z  32 " =    2.042
peak=   -3.201 closest distance to " O   SER A 135 " =    1.873
peak=   -3.200 closest distance to " CD2 LEU A 237 " =    2.535
peak=   -3.198 closest distance to " OE1 GLN A  88 " =    1.185
peak=   -3.182 closest distance to " OD1 ASP A 231 " =    0.928
peak=   -3.179 closest distance to " CG1BVAL A  72 " =    5.634
peak=   -3.175 closest distance to " CG2 THR A 235 " =    2.527
peak=   -3.173 closest distance to " OH  TYR A 247 " =    2.010
peak=   -3.169 closest distance to " O   HOH Z 124 " =    1.585
peak=   -3.168 closest distance to " O   HOH Z  17 " =    1.216
peak=   -3.167 closest distance to " CG2 VAL A 189 " =    2.197
peak=   -3.162 closest distance to " CE2 PHE A 218 " =    2.339
peak=   -3.162 closest distance to " OD2 ASP A  27 " =    1.902
peak=   -3.158 closest distance to " CE2 PHE A  59 " =    2.493
peak=   -3.158 closest distance to " CG  LYS A 119 " =    3.057
peak=   -3.158 closest distance to " O   HOH Z  82 " =    1.228
peak=   -3.156 closest distance to " O   HOH Z 340 " =    1.544
peak=   -3.154 closest distance to " OD1 ASP A 298 " =    2.473
peak=   -3.153 closest distance to " O   CYS A 201 " =    1.168
peak=   -3.152 closest distance to " CE  LYS A  76 " =    0.897
peak=   -3.148 closest distance to " O   HOH Z 108 " =    2.008
peak=   -3.145 closest distance to " O   HOH Z 345 " =    2.814
peak=   -3.144 closest distance to " O   HOH Z 140 " =    1.560
peak=   -3.143 closest distance to " O   HOH Z 388 " =    1.843
peak=   -3.143 closest distance to " CG  ASN A 110 " =    0.958
peak=   -3.126 closest distance to " O   SER A   3 " =    1.394
peak=   -3.123 closest distance to " O   HOH Z 371 " =    1.367
peak=   -3.123 closest distance to " CB  ALA A 114 " =    2.727
peak=   -3.118 closest distance to " O   HOH Z 150 " =    1.010
peak=   -3.116 closest distance to " CD2 LEU A 237 " =    2.487
peak=   -3.116 closest distance to " O   HOH Z 396 " =    2.132
peak=   -3.114 closest distance to " O   HOH Z 135 " =    1.206
peak=   -3.114 closest distance to " O   HOH Z 195 " =    1.598
peak=   -3.113 closest distance to " CD1 PHE A  59 " =    1.623
peak=   -3.112 closest distance to " O   HOH Z 184 " =    1.326
peak=   -3.101 closest distance to " CD1 ILE A 151 " =    2.565
peak=   -3.100 closest distance to " O   HOH Z  47 " =    1.323
peak=   -3.095 closest distance to " O   HOH Z 392 " =    3.469
peak=   -3.093 closest distance to " O   HOH Z 177 " =    1.545
peak=   -3.082 closest distance to " CD1 TYR A 247 " =    2.477
peak=   -3.080 closest distance to " O   MET A 113 " =    1.295
peak=   -3.069 closest distance to " CB  MET A 188 " =    1.736
peak=   -3.065 closest distance to " O   HOH Z 151 " =    0.729
peak=   -3.049 closest distance to " CB  ALA A 291 " =    2.403
peak=   -3.043 closest distance to " CG1 VAL A 296 " =    1.670

================= 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    :  0.5169 0.5087   6.310285e+00   6.298093e+00
   1_bss:  0.5106 0.5021   6.306240e+00   6.294932e+00
   1_xyz:  0.4537 0.4677   6.255167e+00   6.262841e+00
   1_adp:  0.4129 0.4631   6.208090e+00   6.260808e+00
   1_occ:  0.4118 0.4634   6.208304e+00   6.261333e+00
   2_bss:  0.4098 0.4574   6.209898e+00   6.261500e+00
   2_xyz:  0.3555 0.4299   6.116599e+00   6.218126e+00
   2_adp:  0.3485 0.4151   6.101026e+00   6.195903e+00
   2_occ:  0.3482 0.4155   6.100826e+00   6.196196e+00
   3_bss:  0.3477 0.4142   6.102191e+00   6.196157e+00
   3_xyz:  0.2829 0.3364   5.928799e+00   6.059506e+00
   3_adp:  0.2658 0.3278   5.888531e+00   6.036790e+00
   3_occ:  0.2653 0.3282   5.887977e+00   6.037311e+00
   4_bss:  0.2640 0.3280   5.887032e+00   6.037689e+00
   4_xyz:  0.2219 0.2800   5.736325e+00   5.913984e+00
   4_adp:  0.2044 0.2605   5.670900e+00   5.857096e+00
   4_occ:  0.2042 0.2610   5.671035e+00   5.857645e+00
   5_bss:  0.2043 0.2612   5.671407e+00   5.857758e+00
   5_xyz:  0.1655 0.2155   5.477326e+00   5.679420e+00
   5_adp:  0.1536 0.2022   5.414113e+00   5.623414e+00
   5_occ:  0.1535 0.2022   5.414006e+00   5.623534e+00
   5_bss:  0.1538 0.2026   5.416426e+00   5.625340e+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:  0.296  20.000   5.431  10.928   9.773   0.000   0.000   0.000
   1_xyz:  0.296  20.000   5.431  10.928   9.773   0.000   0.000   0.000
   1_adp:  0.296  20.000   5.431  10.928   9.773   0.000   0.000   0.000
   1_occ:  0.296  20.000   5.431  10.928   9.773   0.000   0.000   0.000
   2_bss:  0.335  80.000   2.232   6.466   5.832   0.000   0.000   0.000
   2_xyz:  0.335  80.000   2.232   6.466   5.832   0.000   0.000   0.000
   2_adp:  0.335  80.000   2.232   6.466   5.832   0.000   0.000   0.000
   2_occ:  0.335  80.000   2.232   6.466   5.832   0.000   0.000   0.000
   3_bss:  0.329  77.457   1.881   4.907   3.892   0.000   0.000   0.000
   3_xyz:  0.329  77.457   1.881   4.907   3.892   0.000   0.000   0.000
   3_adp:  0.329  77.457   1.881   4.907   3.892   0.000   0.000   0.000
   3_occ:  0.329  77.457   1.881   4.907   3.892   0.000   0.000   0.000
   4_bss:  0.334  80.000   0.539   2.961   2.253   0.000   0.000   0.000
   4_xyz:  0.334  80.000   0.539   2.961   2.253   0.000   0.000   0.000
   4_adp:  0.334  80.000   0.539   2.961   2.253   0.000   0.000   0.000
   4_occ:  0.334  80.000   0.539   2.961   2.253   0.000   0.000   0.000
   5_bss:  0.332  80.001   0.688   2.299   2.403   0.000   0.000   0.000
   5_xyz:  0.332  80.001   0.688   2.299   2.403   0.000   0.000   0.000
   5_adp:  0.332  80.001   0.688   2.299   2.403   0.000   0.000   0.000
   5_occ:  0.332  80.001   0.688   2.299   2.403   0.000   0.000   0.000
   5_bss:  0.338  82.300  -1.028   0.225   0.803   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  64.488 0.3355  0.3856    80497.251
   1_bss:  64.198 0.3385  0.4971    80125.946
   1_xyz:  56.350 0.4393  0.6349    65820.654
   1_adp:  55.984 0.4439  0.7206    65895.212
   1_occ:  56.257 0.4404  0.7134    66364.750
   2_bss:  56.052 0.4429  0.6340    65903.406
   2_xyz:  49.931 0.5203  0.7498    54909.291
   2_adp:  47.072 0.5566  0.7846    50571.131
   2_occ:  47.073 0.5566  0.7845    50582.758
   3_bss:  47.010 0.5574  0.7531    50557.826
   3_xyz:  36.168 0.6881  0.9066    32142.011
   3_adp:  34.751 0.7046  0.9166    30013.640
   3_occ:  34.797 0.7041  0.9149    30026.130
   4_bss:  34.699 0.7051  0.8655    29891.055
   4_xyz:  28.725 0.7721  0.9209    21155.122
   4_adp:  26.428 0.7970  0.9230    18269.721
   4_occ:  26.443 0.7969  0.9228    18298.196
   5_bss:  26.418 0.7972  0.9196    18293.525
   5_xyz:  20.943 0.8526  0.9603    11871.696
   5_adp:  19.352 0.8682  0.9584    10595.972
   5_occ:  19.353 0.8682  0.9583    10605.260
   5_bss:  19.408 0.8678  0.9516    10692.232
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4748e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4748e+01
   1_xyz:   1.748  0.014  0.109 18.397  0.007  4.124   1.5161e-01
   1_adp:   1.748  0.014  0.109 18.397  0.007  4.124   1.5161e-01
   1_occ:   1.748  0.014  0.109 18.397  0.007  4.124   1.5161e-01
   2_bss:   1.748  0.014  0.109 18.397  0.007  4.124   1.5161e-01
   2_xyz:   1.368  0.010  0.091 16.889  0.005  4.111   1.0736e-01
   2_adp:   1.368  0.010  0.091 16.889  0.005  4.111   1.0736e-01
   2_occ:   1.368  0.010  0.091 16.889  0.005  4.111   1.0736e-01
   3_bss:   1.368  0.010  0.091 16.889  0.005  4.111   1.0736e-01
   3_xyz:   1.450  0.011  0.101 16.846  0.005  4.115   1.1689e-01
   3_adp:   1.450  0.011  0.101 16.846  0.005  4.115   1.1689e-01
   3_occ:   1.450  0.011  0.101 16.846  0.005  4.115   1.1689e-01
   4_bss:   1.450  0.011  0.101 16.846  0.005  4.115   1.1689e-01
   4_xyz:   1.087  0.009  0.077 15.593  0.004  4.130   7.4671e-02
   4_adp:   1.087  0.009  0.077 15.593  0.004  4.130   7.4671e-02
   4_occ:   1.087  0.009  0.077 15.593  0.004  4.130   7.4671e-02
   5_bss:   1.087  0.009  0.077 15.593  0.004  4.130   7.4671e-02
   5_xyz:   1.154  0.009  0.086 15.660  0.004  4.137   7.9820e-02
   5_adp:   1.154  0.009  0.086 15.660  0.004  4.137   7.9820e-02
   5_occ:   1.154  0.009  0.086 15.660  0.004  4.137   7.9820e-02
   5_bss:   1.154  0.009  0.086 15.660  0.004  4.137   7.9820e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0975e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0975e+00
   1_xyz:  14.512  0.124  0.461 87.907  0.053  2.223   1.0582e-01
   1_adp:  14.512  0.124  0.461 87.907  0.053  2.223   1.0582e-01
   1_occ:  14.512  0.124  0.461 87.907  0.053  2.223   1.0582e-01
   2_bss:  14.512  0.124  0.461 87.907  0.053  2.223   1.0582e-01
   2_xyz:   8.698  0.107  0.287 86.993  0.029  2.150   1.4656e-01
   2_adp:   8.698  0.107  0.287 86.993  0.029  2.150   1.4656e-01
   2_occ:   8.698  0.107  0.287 86.993  0.029  2.150   1.4656e-01
   3_bss:   8.698  0.107  0.287 86.993  0.029  2.150   1.4656e-01
   3_xyz:  10.178  0.090  0.348 88.373  0.039  2.109   1.0564e-01
   3_adp:  10.178  0.090  0.348 88.373  0.039  2.109   1.0564e-01
   3_occ:  10.178  0.090  0.348 88.373  0.039  2.109   1.0564e-01
   4_bss:  10.178  0.090  0.348 88.373  0.039  2.109   1.0564e-01
   4_xyz:   7.190  0.088  0.246 82.754  0.045  2.233   7.1984e-02
   4_adp:   7.190  0.088  0.246 82.754  0.045  2.233   7.1984e-02
   4_occ:   7.190  0.088  0.246 82.754  0.045  2.233   7.1984e-02
   5_bss:   7.190  0.088  0.246 82.754  0.045  2.233   7.1984e-02
   5_xyz:   8.875  0.059  0.344 89.555  0.035  2.213   1.0402e-01
   5_adp:   8.875  0.059  0.344 89.555  0.035  2.213   1.0402e-01
   5_occ:   8.875  0.059  0.344 89.555  0.035  2.213   1.0402e-01
   5_bss:   8.875  0.059  0.344 89.555  0.035  2.213   1.0402e-01
------------------------------------------------------------------------
           |-----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: 124.35   0.00  18.16  93.16   0.00  16.29 124.35   0.00  28.34
   1_occ: 124.35   0.00  18.16  93.16   0.00  16.29 124.35   0.00  28.34
   2_bss: 124.35   0.00  18.16  93.16   0.00  16.29 124.35   0.00  28.34
   2_xyz: 124.35   0.00  18.16  93.16   0.00  16.29 124.35   0.00  28.34
   2_adp: 114.65   0.00  15.40  79.81   0.00  13.11 114.65   0.00  27.88
   2_occ: 114.65   0.00  15.40  79.81   0.00  13.11 114.65   0.00  27.88
   3_bss: 114.65   0.00  15.40  79.81   0.00  13.11 114.65   0.00  27.88
   3_xyz: 114.65   0.00  15.40  79.81   0.00  13.11 114.65   0.00  27.88
   3_adp: 144.32   0.00  15.32 144.32   0.00  12.46 113.37   0.00  30.93
   3_occ: 144.32   0.00  15.32 144.32   0.00  12.46 113.37   0.00  30.93
   4_bss: 144.32   0.00  15.32 144.32   0.00  12.46 113.37   0.00  30.93
   4_xyz: 144.32   0.00  15.32 144.32   0.00  12.46 113.37   0.00  30.93
   4_adp: 104.14   0.00  15.82  84.80   0.00  11.47 104.14   0.00  39.50
   4_occ: 104.14   0.00  15.82  84.80   0.00  11.47 104.14   0.00  39.50
   5_bss: 104.14   0.00  15.82  84.80   0.00  11.47 104.14   0.00  39.50
   5_xyz: 104.14   0.00  15.82  84.80   0.00  11.47 104.14   0.00  39.50
   5_adp: 100.09   0.00  15.68  91.28   0.00  10.61 100.09   1.09  43.29
   5_occ: 100.09   0.00  15.68  91.28   0.00  10.61 100.09   1.09  43.29
   5_bss: 101.69   1.60  17.28  92.88   1.60  12.21 101.69   2.69  44.88
------------------------------------------------------------------------
 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:    1.188    0.016    0.409
   1_adp:    1.188    0.016    0.409
   1_occ:    1.188    0.016    0.409
   2_bss:    1.188    0.016    0.409
   2_xyz:    1.654    0.050    0.591
   2_adp:    1.654    0.050    0.591
   2_occ:    1.654    0.050    0.591
   3_bss:    1.654    0.050    0.591
   3_xyz:    1.777    0.054    0.745
   3_adp:    1.777    0.054    0.745
   3_occ:    1.777    0.054    0.745
   4_bss:    1.777    0.054    0.745
   4_xyz:    1.818    0.072    0.827
   4_adp:    1.818    0.072    0.827
   4_occ:    1.818    0.072    0.827
   5_bss:    1.818    0.072    0.827
   5_xyz:    2.037    0.062    0.924
   5_adp:    2.037    0.062    0.924
   5_occ:    2.037    0.062    0.924
   5_bss:    2.037    0.062    0.924
------------------------------------------------------------------------

CPU time actual refinement: 360.99


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/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_845/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_845/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 360.84 
  Macro-tasks:
    bulk solvent and scale       = 61.82  
    individual site refinement   = 141.65 
    weights calculation          = 32.17  
    collect and process          = 6.30   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 242.08 
  Micro-tasks:
    mask                            = 2.95   
    f_calc                          = 106.09 
    alpha_beta                      = 8.41   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 116.96 
    fmodel                         = 10.42  
    r_factors                      = 0.38   
    phase_errors                   = 9.77   
    foms                           = 0.29   
    TOTAL for micro-tasks          = 256.42 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.021 micro seconds
Total CPU time: 6.24 minutes
from_scatterers_fft:    649 calls, 105.69 s
gradients_fft:          595 calls, 103.60 s

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

# Date 2008-01-16 Time 02:33:55 PST -0800 (1200479635.41 s)
Start R-work = 0.5169, R-free = 0.5087 (no bulk solvent and anisotropic scale)
Final R-work = 0.1690, R-free = 0.2173 (no bulk solvent and anisotropic scale)

Start R-work = 0.5106, R-free = 0.5021
Final R-work = 0.1538, R-free = 0.2026