# Date 2008-01-16 Time 03:08:53 PST -0800 (1200481733.14 s)
#phil __OFF__

Command line arguments: "../1120.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 = 26923
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1120

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 46.2261, 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: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 46.2261, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.97398
Completeness in resolution range: 0.924664
Completeness with d_max=infinity: 0.922052

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2939
                             d_min =   1.9740

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 46.2261, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.97398
Completeness in resolution range: 0.924664
Completeness with d_max=infinity: 0.922052

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2943 -  4.2257 [2219/2246]  1998   221  10.0%
  bin  2:  4.2257 -  3.3658 [2146/2166]  1932   214  10.0%
  bin  3:  3.3658 -  2.9438 [2105/2124]  1894   211  10.0%
  bin  4:  2.9438 -  2.6762 [2079/2109]  1863   216  10.4%
  bin  5:  2.6762 -  2.4853 [2085/2104]  1887   198   9.5%
  bin  6:  2.4853 -  2.3393 [2077/2102]  1867   210  10.1%
  bin  7:  2.3393 -  2.2225 [2046/2074]  1835   211  10.3%
  bin  8:  2.2225 -  2.1260 [2051/2087]  1843   208  10.1%
  bin  9:  2.1260 -  2.0444 [2034/2076]  1842   192   9.4%
  bin 10:  2.0444 -  1.9740 [ 747/2097]   669    78  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/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:
        1.81 -     2.42: 24
        2.42 -     3.04: 2178
        3.04 -     3.66: 4654
        3.66 -     4.28: 8947
        4.28 -     4.90: 12205
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  2.091 3.040 x,y+1,z
  " O   HOH Z 324 " - " O   HOH Z 374 "  2.102 3.040 -x,y-1/2,-z+1/2
  " O   HOH Z  61 " - " O   HOH Z 246 "  2.148 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  2.187 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28003 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_1120/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/model_refine_001.geo

CPU time processing inputs: 9.12


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 46.22605 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: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5062   r_free= 0.4940   ksol= 0.00   Bsol= 0.00   scale= 0.766    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.305208                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7141 0.99   1440  160 0.4246 0.4018      6.6466      6.6196|
|  2:  4.7141 -  3.7600 0.99   1389  154 0.4399 0.4488      6.8602      6.8674|
|  3:  3.7600 -  3.2901 0.99   1363  152 0.4759 0.4507      6.6927        6.67|
|  4:  3.2901 -  2.9917 0.99   1352  153 0.5034 0.4823       6.554      6.5039|
|  5:  2.9917 -  2.7787 0.99   1350  149 0.5341 0.5075      6.3839      6.3982|
|  6:  2.7787 -  2.6157 0.99   1341  146 0.5344 0.5215        6.28      6.2197|
|  7:  2.6157 -  2.4853 0.99   1339  146 0.5504 0.4876        6.25      6.1899|
|  8:  2.4853 -  2.3775 0.98   1314  153 0.5574 0.5678      6.1849      6.1821|
|  9:  2.3775 -  2.2863 0.98   1334  145 0.5438 0.5454      6.1396      6.2028|
| 10:  2.2863 -  2.2076 1.00   1320  155 0.5381 0.5357      6.0761      6.0702|
| 11:  2.2076 -  2.1388 0.98   1316  142 0.5232 0.5370      6.0407       6.064|
| 12:  2.1388 -  2.0778 0.98   1302  140 0.5499 0.5184       5.937      5.9311|
| 13:  2.0778 -  2.0232 0.88   1190  131 0.5437 0.4889      5.8846       5.805|
| 14:  2.0232 -  1.9740 0.21    280   33 0.5405 0.4802       5.891      5.8773|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7141  1440   160  0.67  36.41   0.77     0.72      81152.20|
|  2:  4.7141 -  3.7600  1389   154  0.67  37.54   0.84     0.75     121429.12|
|  3:  3.7600 -  3.2901  1363   152  0.54  48.52   0.81     0.68     130098.65|
|  4:  3.2901 -  2.9917  1352   153  0.45  55.96   0.74     0.56     116169.91|
|  5:  2.9917 -  2.7787  1350   149  0.37  62.26   0.71     0.45      90975.74|
|  6:  2.7787 -  2.6157  1341   146  0.32  65.66   0.69     0.39      78903.30|
|  7:  2.6157 -  2.4853  1339   146  0.28  68.97   0.71     0.33      71792.28|
|  8:  2.4853 -  2.3775  1314   153  0.24  72.27   0.70     0.29      66519.60|
|  9:  2.3775 -  2.2863  1334   145  0.21  74.55   0.71     0.24      63151.10|
| 10:  2.2863 -  2.2076  1320   155  0.19  75.70   0.72     0.24      57721.88|
| 11:  2.2076 -  2.1388  1316   142  0.18  76.39   0.76     0.23      55377.10|
| 12:  2.1388 -  2.0778  1302   140  0.23  73.07   0.71     0.30      47284.51|
| 13:  2.0778 -  2.0232  1190   131  0.29  68.44   0.69     0.38      38144.53|
| 14:  2.0232 -  1.9740   280    33  0.46  55.39   0.72     0.49      25571.60|
|alpha:            min =        0.23 max =            0.75 mean =         0.43|
|beta:             min =    25571.60 max =       130098.65 mean =     78247.46|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.27|
|phase err.(test): min =        0.00 max =           89.90 mean =        62.25|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.618801             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.339   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.758417              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.070   (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:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       27 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      168 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      685 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1493 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2600 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3894 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5032 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6482 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7597 |
|-----------------------------------------------------------------------------|
|-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 |       54.245 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  1.196 |       1.795 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    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 = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5097   r_free= 0.4983   ksol= 0.00   Bsol= 0.00   scale= 0.738    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.305918                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4984   r_free= 0.4846   ksol= 0.34   Bsol= 50.00   scale= 0.948   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.58,7.35,9.54,0.00,0.00,0.00); trace/3= 8.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.301370                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.395502             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.092   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.572105              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.666   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4984      final r-factor (work) = 0.4304          |
| start r-factor (free) = 0.4846      final r-factor (free) = 0.4490          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 109.0233 = 17.40 * 0.50 * 6.2980 + 1.00 * 54.2447                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 54.4313 = 17.40 * 0.50 * 6.2397 + 1.00 * 0.1596                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4304      final r-factor (work) = 0.3864          |
| start r-factor (free) = 0.4490      final r-factor (free) = 0.4445          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.8240 = 1.57 * 1.00 * 6.2397 + 1.00 * 0.0145                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.7345 = 1.57 * 1.00 * 6.1782 + 1.00 * 0.0217                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.52   16.81    None  None   None       |
|    all(noH): 2823   0      0.00    91.52   16.81    None  None   None       |
|    Sol.    : 438    0      0.00    91.52   28.20    None  None   None       |
|    Mac.    : 2385   0      0.00    71.25   14.72    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.152:  977   |   5:    45.758 -  54.909:   80        |
|      1:     9.152 -  18.303:  805   |   6:    54.909 -  64.061:   44        |
|      2:    18.303 -  27.455:  523   |   7:    64.061 -  73.213:   16        |
|      3:    27.455 -  36.606:  245   |   8:    73.213 -  82.364:    2        |
|      4:    36.606 -  45.758:  130   |   9:    82.364 -  91.516:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3864 r_free = 0.4445             target_work(ml) = 6.168         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3858 r_free = 0.4449             target_work(ml) = 6.167         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3858   r_free= 0.4449   ksol= 0.34   Bsol= 50.00   scale= 1.113   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.58,7.35,9.54,0.00,0.00,0.00); trace/3= 8.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.167249                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3834   r_free= 0.4416   ksol= 0.33   Bsol= 50.00   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.09,3.57,5.66,0.00,0.00,0.00); trace/3= 4.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.167780                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.686786             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.928   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.592134              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.697  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3834      final r-factor (work) = 0.3044          |
| start r-factor (free) = 0.4416      final r-factor (free) = 0.3672          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.1406 = 10.69 * 0.50 * 6.1723 + 1.00 * 0.1596                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.5979 = 10.69 * 0.50 * 6.0818 + 1.00 * 0.1002                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3044      final r-factor (work) = 0.2801          |
| start r-factor (free) = 0.3672      final r-factor (free) = 0.3450          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6232 = 0.59 * 1.00 * 6.0818 + 1.00 * 0.0219                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5410 = 0.59 * 1.00 * 5.9573 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.84   15.47    None  None   None       |
|    all(noH): 2823   0      0.00    87.84   15.47    None  None   None       |
|    Sol.    : 438    0      0.00    87.84   33.89    None  None   None       |
|    Mac.    : 2385   0      0.00    70.12   12.09    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 -   8.784: 1038   |   5:    43.922 -  52.706:   72        |
|      1:     8.784 -  17.569:  907   |   6:    52.706 -  61.490:   53        |
|      2:    17.569 -  26.353:  403   |   7:    61.490 -  70.275:   15        |
|      3:    26.353 -  35.137:  218   |   8:    70.275 -  79.059:    2        |
|      4:    35.137 -  43.922:  112   |   9:    79.059 -  87.843:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2801 r_free = 0.3450             target_work(ml) = 5.933         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2798 r_free = 0.3444             target_work(ml) = 5.932         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2798   r_free= 0.3444   ksol= 0.33   Bsol= 50.00   scale= 1.061   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.09,3.57,5.66,0.00,0.00,0.00); trace/3= 4.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.932098                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2787   r_free= 0.3440   ksol= 0.33   Bsol= 50.00   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,1.44,3.62,0.00,0.00,0.00); trace/3= 2.37                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.932805                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.273019              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.889  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.453545              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.568  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2787      final r-factor (work) = 0.1998          |
| start r-factor (free) = 0.3440      final r-factor (free) = 0.2587          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.7671 = 7.27 * 0.50 * 5.9582 + 1.00 * 0.1002                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.2364 = 7.27 * 0.50 * 5.8164 + 1.00 * 0.0849                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1998      final r-factor (work) = 0.1771          |
| start r-factor (free) = 0.2587      final r-factor (free) = 0.2353          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6513 = 0.45 * 1.00 * 5.8164 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5488 = 0.45 * 1.00 * 5.5941 + 1.00 * 0.0116                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.33   15.13    None  None   None       |
|    all(noH): 2823   0      0.00    83.33   15.13    None  None   None       |
|    Sol.    : 438    0      1.83    83.33   38.01    None  None   None       |
|    Mac.    : 2385   0      0.00    74.10   10.93    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 -   8.333: 1157   |   5:    41.666 -  49.999:  115        |
|      1:     8.333 -  16.666:  883   |   6:    49.999 -  58.332:   69        |
|      2:    16.666 -  25.000:  288   |   7:    58.332 -  66.665:   36        |
|      3:    25.000 -  33.333:  140   |   8:    66.665 -  74.999:    7        |
|      4:    33.333 -  41.666:  124   |   9:    74.999 -  83.332:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1771 r_free = 0.2353             target_work(ml) = 5.548         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1770 r_free = 0.2351             target_work(ml) = 5.547         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1770   r_free= 0.2351   ksol= 0.33   Bsol= 50.00   scale= 1.033   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,1.44,3.62,0.00,0.00,0.00); trace/3= 2.37                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.547252                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1765   r_free= 0.2344   ksol= 0.33   Bsol= 59.68   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.80,0.28,2.45,0.00,0.00,0.00); trace/3= 1.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.548072                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.464448              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.771  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.926044              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.297  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1765      final r-factor (work) = 0.1439          |
| start r-factor (free) = 0.2344      final r-factor (free) = 0.1984          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.5882 = 4.46 * 0.50 * 5.6011 + 1.00 * 0.0852                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.2884 = 4.46 * 0.50 * 5.4699 + 1.00 * 0.0784                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1439      final r-factor (work) = 0.1355          |
| start r-factor (free) = 0.1984      final r-factor (free) = 0.1892          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0768 = 0.93 * 1.00 * 5.4699 + 1.00 * 0.0115                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9657 = 0.93 * 1.00 * 5.3477 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.66   15.58    None  None   None       |
|    all(noH): 2823   0      0.00    93.66   15.58    None  None   None       |
|    Sol.    : 438    0      3.43    93.66   42.38    None  None   None       |
|    Mac.    : 2385   0      0.00    82.91   10.66    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.366: 1397   |   5:    46.831 -  56.197:  110        |
|      1:     9.366 -  18.732:  788   |   6:    56.197 -  65.563:   77        |
|      2:    18.732 -  28.099:  203   |   7:    65.563 -  74.929:   37        |
|      3:    28.099 -  37.465:  106   |   8:    74.929 -  84.296:   13        |
|      4:    37.465 -  46.831:   89   |   9:    84.296 -  93.662:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1355 r_free = 0.1892             target_work(ml) = 5.324         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1354 r_free = 0.1892             target_work(ml) = 5.324         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1354   r_free= 0.1892   ksol= 0.33   Bsol= 59.68   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.80,0.28,2.45,0.00,0.00,0.00); trace/3= 1.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.323543                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1358   r_free= 0.1892   ksol= 0.33   Bsol= 69.58   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.59,0.02,2.11,0.00,0.00,0.00); trace/3= 0.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.323897                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.991369              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 128.866  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.634079              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.567  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1358      final r-factor (work) = 0.1312          |
| start r-factor (free) = 0.1892      final r-factor (free) = 0.1820          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4042 = 1.99 * 0.50 * 5.3489 + 1.00 * 0.0784                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.3498 = 1.99 * 0.50 * 5.3130 + 1.00 * 0.0597                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1312      final r-factor (work) = 0.1289          |
| start r-factor (free) = 0.1820      final r-factor (free) = 0.1809          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6952 = 1.63 * 1.00 * 5.3130 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6541 = 1.63 * 1.00 * 5.2870 + 1.00 * 0.0147                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.57  15.62    None  None   None       |
|    all(noH): 2823   0      0.00    102.57  15.62    None  None   None       |
|    Sol.    : 438    0      3.62    102.57  43.29    None  None   None       |
|    Mac.    : 2385   0      0.00    91.80   10.54    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 -  10.257: 1562   |   5:    51.286 -  61.544:   94        |
|      1:    10.257 -  20.515:  692   |   6:    61.544 -  71.801:   59        |
|      2:    20.515 -  30.772:  174   |   7:    71.801 -  82.058:   30        |
|      3:    30.772 -  41.029:  110   |   8:    82.058 -  92.316:    9        |
|      4:    41.029 -  51.286:   90   |   9:    92.316 - 102.573:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1289 r_free = 0.1809             target_work(ml) = 5.284         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1288 r_free = 0.1809             target_work(ml) = 5.284         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1288   r_free= 0.1809   ksol= 0.33   Bsol= 69.58   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.59,0.02,2.11,0.00,0.00,0.00); trace/3= 0.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.283552                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7141 0.99   1440  160 0.1007 0.1372      5.4085      5.6144|
|  2:  4.7141 -  3.7600 0.99   1389  154 0.0893 0.1183      5.4825      5.6814|
|  3:  3.7600 -  3.2901 0.99   1363  152 0.1182 0.1670      5.5618      5.8817|
|  4:  3.2901 -  2.9917 0.99   1352  153 0.1448 0.1872      5.5684      5.7275|
|  5:  2.9917 -  2.7787 0.99   1350  149 0.1549 0.2040      5.4697      5.6924|
|  6:  2.7787 -  2.6157 0.99   1341  146 0.1509 0.2308      5.3594      5.6281|
|  7:  2.6157 -  2.4853 0.99   1339  146 0.1463 0.1821      5.3159      5.4367|
|  8:  2.4853 -  2.3775 0.98   1314  153 0.1395 0.2074      5.2239      5.4779|
|  9:  2.3775 -  2.2863 0.98   1334  145 0.1423 0.2214      5.2007      5.4796|
| 10:  2.2863 -  2.2076 1.00   1320  155 0.1372 0.1855      5.0993      5.2912|
| 11:  2.2076 -  2.1388 0.98   1316  142 0.1318 0.2109      5.0748      5.4569|
| 12:  2.1388 -  2.0778 0.98   1302  140 0.1328 0.2140      5.0056      5.2632|
| 13:  2.0778 -  2.0232 0.88   1190  131 0.1325 0.1867       4.931      5.1455|
| 14:  2.0232 -  1.9740 0.21    280   33 0.1176 0.1812       4.824       5.066|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7141  1440   160  0.94   9.40   0.96     0.94       7703.46|
|  2:  4.7141 -  3.7600  1389   154  0.95   8.53   1.01     0.99      10002.56|
|  3:  3.7600 -  3.2901  1363   152  0.92  12.93   1.03     1.03      12423.50|
|  4:  3.2901 -  2.9917  1352   153  0.90  16.50   1.01     0.99      12803.85|
|  5:  2.9917 -  2.7787  1350   149  0.88  18.58   1.00     0.98      11251.77|
|  6:  2.7787 -  2.6157  1341   146  0.87  19.88   0.98     0.94       9675.54|
|  7:  2.6157 -  2.4853  1339   146  0.88  18.78   0.99     0.95       8709.74|
|  8:  2.4853 -  2.3775  1314   153  0.87  19.30   0.98     0.94       7472.74|
|  9:  2.3775 -  2.2863  1334   145  0.87  19.57   0.99     0.93       7075.60|
| 10:  2.2863 -  2.2076  1320   155  0.88  18.72   0.99     0.95       5918.44|
| 11:  2.2076 -  2.1388  1316   142  0.88  19.11   0.98     0.92       5715.05|
| 12:  2.1388 -  2.0778  1302   140  0.88  18.73   0.99     0.98       5272.72|
| 13:  2.0778 -  2.0232  1190   131  0.86  20.62   0.98     0.94       4752.27|
| 14:  2.0232 -  1.9740   280    33  0.90  17.15   0.96     0.93       3778.99|
|alpha:            min =        0.92 max =            1.03 mean =         0.96|
|beta:             min =     3778.99 max =        12803.85 mean =      8350.96|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.92 mean =        16.86|
|phase err.(test): min =        0.00 max =           89.28 mean =        16.33|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1288   r_free= 0.1808   ksol= 0.33   Bsol= 70.55   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.27,-0.88,1.14,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.283583                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1288   r_free= 0.1808   ksol= 0.33   Bsol= 70.55   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.27,-0.88,1.14,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.283583                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7141 0.99   1440  160 0.1008 0.1373      5.4088       5.615|
|  2:  4.7141 -  3.7600 0.99   1389  154 0.0893 0.1184      5.4828      5.6817|
|  3:  3.7600 -  3.2901 0.99   1363  152 0.1182 0.1670      5.5619      5.8821|
|  4:  3.2901 -  2.9917 0.99   1352  153 0.1448 0.1872      5.5685      5.7274|
|  5:  2.9917 -  2.7787 0.99   1350  149 0.1549 0.2039      5.4696      5.6923|
|  6:  2.7787 -  2.6157 0.99   1341  146 0.1509 0.2309      5.3595      5.6285|
|  7:  2.6157 -  2.4853 0.99   1339  146 0.1463 0.1821      5.3161      5.4369|
|  8:  2.4853 -  2.3775 0.98   1314  153 0.1394 0.2075       5.224      5.4782|
|  9:  2.3775 -  2.2863 0.98   1334  145 0.1423 0.2215      5.2008      5.4799|
| 10:  2.2863 -  2.2076 1.00   1320  155 0.1372 0.1853      5.0991        5.29|
| 11:  2.2076 -  2.1388 0.98   1316  142 0.1318 0.2107      5.0745      5.4563|
| 12:  2.1388 -  2.0778 0.98   1302  140 0.1327 0.2142      5.0051      5.2633|
| 13:  2.0778 -  2.0232 0.88   1190  131 0.1325 0.1867      4.9311      5.1455|
| 14:  2.0232 -  1.9740 0.21    280   33 0.1176 0.1809      4.8242      5.0657|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7141  1440   160  0.94   9.41   0.96     0.94       7709.77|
|  2:  4.7141 -  3.7600  1389   154  0.95   8.53   1.01     0.99      10010.87|
|  3:  3.7600 -  3.2901  1363   152  0.92  12.93   1.03     1.04      12432.38|
|  4:  3.2901 -  2.9917  1352   153  0.89  16.51   1.01     0.99      12805.57|
|  5:  2.9917 -  2.7787  1350   149  0.88  18.58   1.00     0.98      11256.79|
|  6:  2.7787 -  2.6157  1341   146  0.87  19.89   0.98     0.94       9677.55|
|  7:  2.6157 -  2.4853  1339   146  0.88  18.79   0.99     0.95       8714.04|
|  8:  2.4853 -  2.3775  1314   153  0.87  19.31   0.98     0.94       7475.00|
|  9:  2.3775 -  2.2863  1334   145  0.87  19.58   0.99     0.93       7079.80|
| 10:  2.2863 -  2.2076  1320   155  0.88  18.72   0.99     0.95       5912.94|
| 11:  2.2076 -  2.1388  1316   142  0.88  19.10   0.98     0.92       5707.24|
| 12:  2.1388 -  2.0778  1302   140  0.88  18.72   0.99     0.99       5265.61|
| 13:  2.0778 -  2.0232  1190   131  0.86  20.62   0.98     0.94       4751.51|
| 14:  2.0232 -  1.9740   280    33  0.90  17.16   0.97     0.93       3780.07|
|alpha:            min =        0.92 max =            1.04 mean =         0.96|
|beta:             min =     3780.07 max =        12805.57 mean =      8352.75|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.92 mean =        16.86|
|phase err.(test): min =        0.00 max =           89.28 mean =        16.33|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.132)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.97    103.54  16.59    None  None   None       |
|    all(noH): 2823   0      0.97    103.54  16.59    None  None   None       |
|    Sol.    : 438    0      4.59    103.54  44.26    None  None   None       |
|    Mac.    : 2385   0      0.97    92.77   11.51    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:     0.970 -  11.227: 1562   |   5:    52.256 -  62.514:   94        |
|      1:    11.227 -  21.485:  692   |   6:    62.514 -  72.771:   59        |
|      2:    21.485 -  31.742:  174   |   7:    72.771 -  83.028:   30        |
|      3:    31.742 -  41.999:  110   |   8:    83.028 -  93.286:    9        |
|      4:    41.999 -  52.256:   90   |   9:    93.286 - 103.543:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 345         
Filter by distance & map next to the model:
   mapped sites are within: 0.452 - 5.043
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 337 from: 345
   mapped sites are within: 0.763 - 5.043

peak=    9.922 closest distance to " CB  VAL A 230 " =    1.453
peak=    7.275 closest distance to " CG2 VAL A 296 " =    1.218
peak=    6.736 closest distance to " CD2 LEU A   5 " =    1.312
peak=    6.378 closest distance to " CG  ARG A 138 " =    1.166
peak=    6.019 closest distance to " O   HOH Z 103 " =    1.062
peak=    6.003 closest distance to " NH1 ARG A 138 " =    1.020
peak=    5.697 closest distance to " O   HOH Z 222 " =    1.521
peak=    5.537 closest distance to " CG  PRO A  54 " =    1.461
peak=    5.187 closest distance to " CB  GLN A 223 " =    1.527
peak=    5.107 closest distance to " O   HOH Z 130 " =    1.057
peak=    5.063 closest distance to " NE2 GLN A  11 " =    1.090
peak=    5.028 closest distance to " CB  ASN A 148 " =    1.404
peak=    5.002 closest distance to " O   HOH Z 232 " =    2.130
peak=    4.968 closest distance to " CG  PRO A 198 " =    1.320
peak=    4.900 closest distance to " CD1AILE A 234 " =    1.084
peak=    4.852 closest distance to " OE1 GLN A  73 " =    2.202
peak=    4.842 closest distance to " CG  LEU A 228 " =    1.205
peak=    4.814 closest distance to " O   HOH Z   7 " =    1.761
peak=    4.687 closest distance to " O   HOH Z 287 " =    2.045
peak=    4.606 closest distance to " O   HOH Z 427 " =    2.710
peak=    4.592 closest distance to " O   HOH Z  63 " =    1.369
peak=    4.584 closest distance to " O   HOH Z 298 " =    2.130
peak=    4.507 closest distance to " O   HOH Z 369 " =    2.129
peak=    4.496 closest distance to " CB  PRO A  54 " =    1.080
peak=    4.492 closest distance to " CB  ASP A 124 " =    0.880
peak=    4.419 closest distance to " CG  ASN A  60 " =    1.110
peak=    4.406 closest distance to " CG  LEU A   5 " =    1.192
peak=    4.395 closest distance to " O   HOH Z  65 " =    1.280
peak=    4.388 closest distance to " O   HOH Z 423 " =    1.736
peak=    4.287 closest distance to " CB  SER A 216 " =    1.060
peak=    4.279 closest distance to " O   HOH Z  70 " =    0.995
peak=    4.260 closest distance to " O   HOH Z 183 " =    1.467
peak=    4.242 closest distance to " NH1AARG A 145 " =    1.242
peak=    4.240 closest distance to " CB  VAL A 230 " =    1.294
peak=    4.237 closest distance to " CZ  PHE A 218 " =    1.138
peak=    4.232 closest distance to " O   HOH Z 207 " =    1.039
peak=    4.232 closest distance to " CG  PRO A 213 " =    1.328
peak=    4.229 closest distance to " CG  LEU A 167 " =    1.263
peak=    4.211 closest distance to " CA  ALA A 160 " =    1.105
peak=    4.201 closest distance to " O   HOH Z   9 " =    2.285
peak=    4.196 closest distance to " CB  SER A  63 " =    1.336
peak=    4.180 closest distance to " O   HOH Z 126 " =    2.216
peak=    4.135 closest distance to " CD  ARG A 138 " =    1.199
peak=    4.118 closest distance to " CB  ASN A 142 " =    0.927
peak=    4.082 closest distance to " O   HOH Z 425 " =    1.601
peak=    4.062 closest distance to " CE3 TRP A 274 " =    1.313
peak=    4.049 closest distance to " CA  ALA A  51 " =    1.062
peak=    4.049 closest distance to " O   HOH Z  78 " =    1.708
peak=    4.037 closest distance to " CD  ARG A 269 " =    0.986
peak=    4.020 closest distance to " O   TYR A 116 " =    1.236
peak=    4.018 closest distance to " O   HOH Z  91 " =    2.436
peak=    4.016 closest distance to " O   HOH Z 145 " =    1.825
peak=    4.016 closest distance to " CD2 LEU A 228 " =    1.241
peak=    4.013 closest distance to " O   HOH Z 167 " =    1.740
peak=    4.010 closest distance to " CA  ILE A 234 " =    1.056
peak=    3.992 closest distance to " O   HOH Z 411 " =    3.057
peak=    3.979 closest distance to " CB  GLN A 183 " =    1.208
peak=    3.975 closest distance to " CB  SER A   3 " =    1.629
peak=    3.971 closest distance to " CG1 ILE A 151 " =    1.140
peak=    3.970 closest distance to " O   HOH Z 437 " =    1.925
peak=    3.963 closest distance to " O   HOH Z 362 " =    2.344
peak=    3.954 closest distance to " CB  MET A  40 " =    0.833
peak=    3.951 closest distance to " CG1 VAL A 296 " =    1.230
peak=    3.947 closest distance to " O   HOH Z 186 " =    1.181
peak=    3.942 closest distance to " CB  SER A 210 " =    0.946
peak=    3.942 closest distance to " NH2AARG A 190 " =    1.726
peak=    3.936 closest distance to " CB  VAL A 202 " =    1.590
peak=    3.934 closest distance to " O   PRO A 198 " =    1.292
peak=    3.909 closest distance to " CD  ARG A 159 " =    0.784
peak=    3.908 closest distance to " CZ3 TRP A 266 " =    1.165
peak=    3.896 closest distance to " O   HOH Z 303 " =    2.179
peak=    3.888 closest distance to " CA  TYR A  30 " =    1.031
peak=    3.886 closest distance to " O   HOH Z 410 " =    1.606
peak=    3.878 closest distance to " CG  PRO A 243 " =    1.082
peak=    3.862 closest distance to " CB  LEU A 237 " =    0.904
peak=    3.858 closest distance to " CA  ASN A 127 " =    1.136
peak=    3.843 closest distance to " CA  VAL A 296 " =    1.129
peak=    3.836 closest distance to " O   HOH Z 392 " =    1.224
peak=    3.833 closest distance to " O   HOH Z 272 " =    1.840
peak=    3.832 closest distance to " O   HOH Z 316 " =    3.037
peak=    3.818 closest distance to " O   ASN A 209 " =    1.472
peak=    3.817 closest distance to " CD1 ILE A  33 " =    1.919
peak=    3.816 closest distance to " O   HOH Z 332 " =    1.617
peak=    3.815 closest distance to " CB  ARG A 138 " =    1.469
peak=    3.803 closest distance to " CG BARG A 275 " =    1.264
peak=    3.802 closest distance to " O   HOH Z 148 " =    1.477
peak=    3.801 closest distance to " O   HOH Z 257 " =    1.126
peak=    3.800 closest distance to " O   HOH Z 111 " =    1.692
peak=    3.796 closest distance to " O   HOH Z  97 " =    1.486
peak=    3.785 closest distance to " CB  VAL A 265 " =    1.325
peak=    3.765 closest distance to " CG2 THR A 221 " =    1.186
peak=    3.762 closest distance to " O   HOH Z 180 " =    2.236
peak=    3.762 closest distance to " O   HOH Z 258 " =    1.880
peak=    3.756 closest distance to " CB  TYR A 169 " =    0.910
peak=    3.752 closest distance to " O   HOH Z 380 " =    1.873
peak=    3.750 closest distance to " CD1 LEU A 300 " =    1.198
peak=    3.741 closest distance to " CD BLYS A 290 " =    1.000
peak=    3.732 closest distance to " O   HOH Z 359 " =    1.505
peak=    3.724 closest distance to " CA  ASP A 124 " =    0.775
peak=    3.715 closest distance to " OG  SER A  62 " =    2.791
peak=    3.714 closest distance to " O   ASP A 200 " =    1.619
peak=    3.712 closest distance to " O   HOH Z 211 " =    1.339
peak=    3.703 closest distance to " CB  TRP A 266 " =    1.006
peak=    3.686 closest distance to " CG  GLN A  89 " =    1.608
peak=    3.686 closest distance to " CB  ASN A  39 " =    1.012
peak=    3.681 closest distance to " CG  GLN A  88 " =    1.060
peak=    3.678 closest distance to " O   HOH Z 126 " =    1.560
peak=    3.665 closest distance to " O   HOH Z 373 " =    2.170
peak=    3.661 closest distance to " O   HOH Z 218 " =    1.904
peak=    3.661 closest distance to " CB  GLN A  89 " =    1.174
peak=    3.659 closest distance to " O   HOH Z  88 " =    2.934
peak=    3.656 closest distance to " O   HOH Z 158 " =    2.996
peak=    3.654 closest distance to " O   HOH Z 193 " =    1.710
peak=    3.654 closest distance to " NZ  LYS A 117 " =    2.947
peak=    3.652 closest distance to " CA  ARG A  36 " =    1.141
peak=    3.651 closest distance to " O   HOH Z 117 " =    0.955
peak=    3.649 closest distance to " O   HOH Z 290 " =    1.149
peak=    3.648 closest distance to " O   HOH Z 102 " =    1.000
peak=    3.648 closest distance to " O   HOH Z 406 " =    1.456
peak=    3.646 closest distance to " O   HOH Z   2 " =    1.660
peak=    3.640 closest distance to " ND2BASN A 224 " =    0.923
peak=    3.635 closest distance to " CD  ARG A  66 " =    2.253
peak=    3.633 closest distance to " O   HOH Z 265 " =    1.834
peak=    3.631 closest distance to " O   HOH Z 422 " =    2.724
peak=    3.625 closest distance to " CD1 LEU A   5 " =    1.295
peak=    3.620 closest distance to " O   HOH Z 421 " =    2.198
peak=    3.617 closest distance to " O   HOH Z 148 " =    2.442
peak=    3.616 closest distance to " CE3 TRP A  85 " =    1.120
peak=    3.614 closest distance to " OE1 GLN A 240 " =    1.621
peak=    3.598 closest distance to " CE  LYS A  76 " =    0.906
peak=    3.591 closest distance to " CA  ARG A 139 " =    1.104
peak=    3.587 closest distance to " CD  LYS A  76 " =    1.830
peak=    3.583 closest distance to " NE2 HIS A 207 " =    1.105
peak=    3.579 closest distance to " O   HOH Z 133 " =    3.096
peak=    3.577 closest distance to " CB  LEU A 228 " =    1.298
peak=    3.574 closest distance to " O   HOH Z 122 " =    2.009
peak=    3.571 closest distance to " CA  ARG A 156 " =    1.056
peak=    3.570 closest distance to " O   HOH Z  80 " =    1.625
peak=    3.564 closest distance to " O   HOH Z 109 " =    2.729
peak=    3.563 closest distance to " CB  SER A 212 " =    1.342
peak=    3.562 closest distance to " CA  ARG A 102 " =    1.121
peak=    3.561 closest distance to " CZ  PHE A  38 " =    1.276
peak=    3.552 closest distance to " CB  SER A 273 " =    0.897
peak=    3.550 closest distance to " O   HOH Z 255 " =    1.058
peak=    3.546 closest distance to " O   HOH Z 258 " =    1.113
peak=    3.533 closest distance to " O   HOH Z 368 " =    2.069
peak=    3.531 closest distance to " CG BARG A 102 " =    2.041
peak=    3.527 closest distance to " O   HOH Z 245 " =    1.238
peak=    3.525 closest distance to " O   HOH Z  78 " =    1.966
peak=    3.522 closest distance to " CA  ARG A 195 " =    1.353
peak=    3.519 closest distance to " CB  ALA A 104 " =    0.827
peak=    3.518 closest distance to " O   HOH Z 132 " =    2.580
peak=    3.514 closest distance to " CB  ASN A  60 " =    0.928
peak=    3.511 closest distance to " N   TYR A  15 " =    1.037
peak=    3.510 closest distance to " CB  ALA A 160 " =    1.580
peak=    3.508 closest distance to " CG2 ILE A 234 " =    0.902
peak=    3.507 closest distance to " NH1 ARG A  14 " =    1.069
peak=    3.499 closest distance to " O   HOH Z  69 " =    2.160
peak=    3.499 closest distance to " CB  TRP A 179 " =    1.448
peak=    3.498 closest distance to " CA  GLY A 267 " =    1.292
peak=    3.497 closest distance to " CE3 TRP A 150 " =    1.150
peak=    3.494 closest distance to " CG1 VAL A 153 " =    0.996
peak=    3.492 closest distance to " ND1 HIS A  81 " =    2.035
peak=    3.487 closest distance to " CA  VAL A 125 " =    1.112
peak=    3.486 closest distance to " CB  GLU A 152 " =    1.171
peak=    3.486 closest distance to " O   HOH Z 153 " =    3.719
peak=    3.485 closest distance to " O   THR A 182 " =    1.424
peak=    3.485 closest distance to " N   ALA A 256 " =    1.027
peak=    3.481 closest distance to " O   HOH Z  68 " =    2.164
peak=    3.480 closest distance to " CB  THR A 235 " =    0.955
peak=    3.479 closest distance to " CA  TYR A 116 " =    1.484
peak=    3.478 closest distance to " N   SER A 271 " =    0.941
peak=    3.474 closest distance to " O   HOH Z 193 " =    2.092
peak=    3.473 closest distance to " OE2 GLU A   2 " =    1.995
peak=    3.472 closest distance to " CA  ALA A 299 " =    0.990
peak=    3.468 closest distance to " O   HOH Z 184 " =    1.588
peak=    3.467 closest distance to " ND2 ASN A 187 " =    1.693
peak=    3.463 closest distance to " O   HOH Z   1 " =    1.794
peak=    3.455 closest distance to " CE  MET A  93 " =    1.577
peak=    3.451 closest distance to " O   HOH Z  39 " =    1.023
peak=    3.442 closest distance to " O   HOH Z 346 " =    1.619
peak=    3.440 closest distance to " O   HOH Z  78 " =    2.604
peak=    3.440 closest distance to " O   HOH Z 361 " =    1.320
peak=    3.438 closest distance to " O   HOH Z 143 " =    1.467
peak=    3.437 closest distance to " CB  VAL A 250 " =    1.101
peak=    3.436 closest distance to " O   HOH Z  49 " =    1.058
peak=    3.430 closest distance to " CG2 VAL A 257 " =    0.888
peak=    3.424 closest distance to " OG1 THR A 279 " =    1.519
peak=    3.422 closest distance to " O   HOH Z  10 " =    1.746
peak=    3.419 closest distance to " O   HOH Z 368 " =    4.290
peak=    3.418 closest distance to " O   HOH Z  61 " =    1.713
peak=    3.415 closest distance to " CB  SER A  62 " =    1.054
peak=    3.413 closest distance to " O   HOH Z 343 " =    3.405
peak=    3.413 closest distance to " N   GLY A 133 " =    3.883
peak=    3.408 closest distance to " O   HOH Z 115 " =    1.660
peak=    3.403 closest distance to " CZ3 TRP A  92 " =    1.146
peak=    3.401 closest distance to " O   HOH Z  28 " =    1.354
peak=    3.400 closest distance to " O   HOH Z 185 " =    1.855
peak=    3.396 closest distance to " CG2 VAL A 268 " =    1.042
peak=    3.395 closest distance to " CA  MET A 105 " =    0.946
peak=    3.394 closest distance to " O   PRO A 198 " =    1.564
peak=    3.391 closest distance to " CB  GLU A 175 " =    0.903
peak=    3.390 closest distance to " O   HOH Z  27 " =    1.094
peak=    3.387 closest distance to " OD1 ASN A 217 " =    1.510
peak=    3.386 closest distance to " O   HOH Z 303 " =    2.659
peak=    3.384 closest distance to " CB  GLU A 277 " =    3.723
peak=    3.380 closest distance to " O   HOH Z 188 " =    2.908
peak=    3.378 closest distance to " CA  ALA A 295 " =    1.130
peak=    3.376 closest distance to " NE AARG A 275 " =    1.626
peak=    3.376 closest distance to " CB  ARG A 275 " =    1.048
peak=    3.373 closest distance to " CB  GLU A 128 " =    1.098
peak=    3.373 closest distance to " O   HOH Z 154 " =    1.732
peak=    3.370 closest distance to " O   HOH Z 156 " =    2.900
peak=    3.370 closest distance to " CB  ALA A 114 " =    0.763
peak=    3.369 closest distance to " NH1 ARG A  56 " =    1.159
peak=    3.366 closest distance to " CE1 TYR A 186 " =    1.328
peak=    3.362 closest distance to " O   HOH Z 171 " =    4.238
peak=    3.355 closest distance to " N   PHE A 130 " =    1.339
peak=    3.351 closest distance to " O   HOH Z 170 " =    1.202
peak=    3.349 closest distance to " N   CYS A 260 " =    0.909
peak=    3.348 closest distance to " CB  TRP A 150 " =    1.224
peak=    3.347 closest distance to " O   HOH Z 172 " =    5.043
peak=    3.340 closest distance to " OE2 GLU A  53 " =    1.178
peak=    3.339 closest distance to " O   HOH Z 172 " =    2.749
peak=    3.338 closest distance to " CG  GLN A  58 " =    1.119
peak=    3.334 closest distance to " O   HOH Z 329 " =    4.092
peak=    3.332 closest distance to " CB  THR A  52 " =    1.002
peak=    3.329 closest distance to " O   ALA A 165 " =    1.464
peak=    3.328 closest distance to " O   HOH Z 124 " =    1.779
peak=    3.328 closest distance to " NE2 GLN A  58 " =    4.261
peak=    3.327 closest distance to " OH  TYR A 247 " =    1.155
peak=    3.322 closest distance to " NE  ARG A  56 " =    3.792
peak=    3.321 closest distance to " O   HOH Z 411 " =    1.478
peak=    3.321 closest distance to " O   THR A 294 " =    1.341
peak=    3.320 closest distance to " O   HOH Z 403 " =    1.489
peak=    3.320 closest distance to " CD2 LEU A 167 " =    1.330
peak=    3.319 closest distance to " OE1 GLN A 278 " =    1.129
peak=    3.315 closest distance to " O   HOH Z 334 " =    1.664
peak=    3.313 closest distance to " CB  ASP A 107 " =    1.137
peak=    3.312 closest distance to " CB  HIS A 108 " =    0.878
peak=    3.310 closest distance to " O   HOH Z 281 " =    2.549
peak=    3.308 closest distance to " O   HOH Z  30 " =    1.957
peak=    3.304 closest distance to " CG  MET A 188 " =    0.789
peak=    3.302 closest distance to " CB  LYS A 117 " =    1.205
peak=    3.297 closest distance to " O   THR A 294 " =    1.082
peak=    3.291 closest distance to " NE1 TRP A 274 " =    0.888
peak=    3.287 closest distance to " CD  ARG A 195 " =    3.583
peak=    3.286 closest distance to " CD1 ILE A 199 " =    0.934
peak=    3.284 closest distance to " O   HOH Z  59 " =    1.813
peak=    3.280 closest distance to " O   CYS A 168 " =    1.358
peak=    3.278 closest distance to " CG  PHE A 204 " =    0.799
peak=    3.277 closest distance to " CB  ASN A 110 " =    1.102
peak=    3.275 closest distance to " O   HOH Z 273 " =    2.685
peak=    3.274 closest distance to " CA  SER A  87 " =    0.971
peak=    3.270 closest distance to " O   HOH Z 214 " =    2.430
peak=    3.266 closest distance to " NH2AARG A 145 " =    1.093
peak=    3.266 closest distance to " O   HOH Z 326 " =    2.146
peak=    3.266 closest distance to " CZ  PHE A 192 " =    0.980
peak=    3.262 closest distance to " CH2 TRP A 150 " =    0.989
peak=    3.261 closest distance to " CB  ALA A  43 " =    0.874
peak=    3.257 closest distance to " C   PRO A  54 " =    0.806
peak=    3.256 closest distance to " O   HOH Z 168 " =    1.744
peak=    3.254 closest distance to " CZ3 TRP A  92 " =    1.053
peak=    3.252 closest distance to " CB  GLN A  88 " =    1.351
peak=    3.247 closest distance to " CD  ARG A  24 " =    1.132
peak=    3.246 closest distance to " O   HOH Z 357 " =    2.698
peak=    3.245 closest distance to " O  BHOH Z  74 " =    1.311
peak=    3.242 closest distance to " CB  ALA A  10 " =    1.006
peak=    3.238 closest distance to " CB  PHE A  16 " =    1.014
peak=    3.234 closest distance to " CB  ARG A 190 " =    1.498
peak=    3.229 closest distance to " CA  THR A 221 " =    0.944
peak=    3.228 closest distance to " CB  TYR A  30 " =    1.286
peak=    3.227 closest distance to " O   HOH Z  20 " =    1.760
peak=    3.224 closest distance to " CB AVAL A  41 " =    1.176
peak=    3.222 closest distance to " CG  ARG A 159 " =    0.959
peak=    3.221 closest distance to " CA  GLN A  94 " =    0.764
peak=    3.220 closest distance to " N   ASN A 127 " =    1.368
peak=    3.213 closest distance to " CB  PRO A 243 " =    1.144
peak=    3.210 closest distance to " O   PHE A  61 " =    1.399
peak=    3.209 closest distance to " N   SER A  97 " =    0.778
peak=    3.206 closest distance to " CA  ALA A 291 " =    0.930
peak=    3.202 closest distance to " O   HOH Z 280 " =    3.159
peak=    3.201 closest distance to " CA  ALA A  21 " =    1.185
peak=    3.199 closest distance to " O   MET A 105 " =    1.829
peak=    3.194 closest distance to " CE2 PHE A  16 " =    0.982
peak=    3.190 closest distance to " CG1 ILE A  49 " =    1.710
peak=    3.190 closest distance to " O   HOH Z  53 " =    2.432
peak=    3.189 closest distance to " CA  ASN A 284 " =    0.910
peak=    3.189 closest distance to " O   HOH Z 171 " =    2.116
peak=    3.189 closest distance to " CD  LYS A 166 " =    1.365
peak=    3.183 closest distance to " O   THR A 251 " =    1.206
peak=    3.180 closest distance to " O   HOH Z 110 " =    1.714
peak=    3.178 closest distance to " CB  ALA A  34 " =    1.223
peak=    3.178 closest distance to " CZ3 TRP A 266 " =    0.942
peak=    3.177 closest distance to " CD  GLU A 152 " =    0.845
peak=    3.175 closest distance to " CD2 TRP A 179 " =    1.280
peak=    3.173 closest distance to " O   HOH Z 368 " =    3.501
peak=    3.173 closest distance to " O   HOH Z 302 " =    1.661
peak=    3.170 closest distance to " O   HOH Z 389 " =    1.516
peak=    3.168 closest distance to " CD  GLU A 236 " =    0.969
peak=    3.161 closest distance to " CA  ALA A 154 " =    1.098
peak=    3.161 closest distance to " OG  SER A 135 " =    1.332
peak=    3.157 closest distance to " O   HOH Z 145 " =    2.109
peak=    3.155 closest distance to " CB  ASN A 285 " =    0.969
peak=    3.155 closest distance to " CD2 LEU A 297 " =    0.867
peak=    3.147 closest distance to " O   HOH Z 344 " =    2.939
peak=    3.145 closest distance to " CE1 PHE A 218 " =    0.824
peak=    3.145 closest distance to " NZ  LYS A 117 " =    1.229
peak=    3.141 closest distance to " CB  ARG A  79 " =    1.345
peak=    3.140 closest distance to " N   VAL A 296 " =    1.724
peak=    3.140 closest distance to " O   HOH Z 175 " =    3.934
peak=    3.140 closest distance to " O   HOH Z 196 " =    1.285
peak=    3.134 closest distance to " O   HOH Z 225 " =    1.557
peak=    3.132 closest distance to " CB  LYS A 193 " =    1.024
peak=    3.127 closest distance to " O   HOH Z 251 " =    1.416
peak=    3.124 closest distance to " O   HOH Z 298 " =    2.568
peak=    3.119 closest distance to " CA  ILE A 106 " =    0.864
peak=    3.111 closest distance to " CA  VAL A 112 " =    1.212
peak=    3.108 closest distance to " O   HOH Z 197 " =    1.798
peak=    3.107 closest distance to " CG  ARG A 269 " =    1.578
peak=    3.106 closest distance to " O   HOH Z 403 " =    1.171
peak=    3.104 closest distance to " CB  ILE A 120 " =    1.294
peak=    3.104 closest distance to " O   HOH Z 343 " =    2.795
peak=    3.084 closest distance to " O   HOH Z 285 " =    2.106
peak=    3.084 closest distance to " CA  GLU A 152 " =    0.871
peak=    3.083 closest distance to " O   HOH Z 261 " =    1.717
peak=    3.082 closest distance to " N   SER A  12 " =    1.559
peak=    3.081 closest distance to " CB  ASP A  50 " =    1.122
peak=    3.080 closest distance to " CB  LEU A 300 " =    0.918
peak=    3.078 closest distance to " CB  GLU A 236 " =    1.294
peak=    3.074 closest distance to " O   HOH Z 409 " =    2.324
peak=    3.068 closest distance to " NH1BARG A 145 " =    1.344
peak=    3.067 closest distance to " O   ASN A  74 " =    1.498
peak=    3.056 closest distance to " CG1 ILE A  20 " =    1.315
peak=    3.048 closest distance to " CB  ALA A 227 " =    0.921
peak=    3.025 closest distance to " O   HOH Z 112 " =    1.303
peak=    3.009 closest distance to " O   HOH Z  88 " =    2.401

                           ----------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: 0.604 - 5.586
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 229 from: 231
   mapped sites are within: 0.755 - 5.586

peak=   -4.997 closest distance to " CD  ARG A 138 " =    1.253
peak=   -4.680 closest distance to " O   HOH Z 103 " =    0.755
peak=   -4.569 closest distance to " CG2 VAL A 230 " =    0.948
peak=   -4.480 closest distance to " CZ2 TRP A  92 " =    2.853
peak=   -4.392 closest distance to " CG  ARG A 219 " =    2.451
peak=   -4.389 closest distance to " O   PRO A 198 " =    1.291
peak=   -4.264 closest distance to " CA  ASP A  27 " =    2.609
peak=   -4.228 closest distance to " OG BSER A 134 " =    1.607
peak=   -4.168 closest distance to " OE1 GLN A  88 " =    0.982
peak=   -4.152 closest distance to " CD  ARG A 156 " =    2.016
peak=   -4.072 closest distance to " O   HOH Z  39 " =    0.936
peak=   -4.068 closest distance to " O   HOH Z 231 " =    0.814
peak=   -4.049 closest distance to " CD  ARG A  14 " =    3.162
peak=   -4.005 closest distance to " O   HOH Z 275 " =    1.859
peak=   -4.001 closest distance to " CB  PRO A 243 " =    2.669
peak=   -3.990 closest distance to " CB  VAL A 230 " =    1.057
peak=   -3.912 closest distance to " O   HOH Z 231 " =    1.871
peak=   -3.911 closest distance to " O   HOH Z 102 " =    1.316
peak=   -3.860 closest distance to " CB  PHE A 130 " =    1.268
peak=   -3.860 closest distance to " OG  SER A  97 " =    2.308
peak=   -3.830 closest distance to " O   HOH Z 216 " =    1.300
peak=   -3.824 closest distance to " CG2 VAL A 202 " =    2.738
peak=   -3.806 closest distance to " CG2 VAL A 296 " =    1.658
peak=   -3.753 closest distance to " OG  SER A  28 " =    2.102
peak=   -3.749 closest distance to " O   HOH Z 389 " =    1.484
peak=   -3.736 closest distance to " OG  SER A  87 " =    1.462
peak=   -3.733 closest distance to " O   HOH Z  52 " =    0.958
peak=   -3.715 closest distance to " N   THR A 157 " =    1.668
peak=   -3.703 closest distance to " O   PRO A 163 " =    1.985
peak=   -3.690 closest distance to " O   HOH Z 134 " =    1.661
peak=   -3.686 closest distance to " CB  ALA A  43 " =    2.756
peak=   -3.684 closest distance to " CB  ALA A 227 " =    2.406
peak=   -3.677 closest distance to " CE2 TYR A  30 " =    2.663
peak=   -3.675 closest distance to " CG1 VAL A 112 " =    3.144
peak=   -3.644 closest distance to " O   HOH Z  52 " =    2.045
peak=   -3.640 closest distance to " O   HOH Z 292 " =    1.661
peak=   -3.630 closest distance to " CG  TRP A 266 " =    1.899
peak=   -3.628 closest distance to " CG  ARG A 138 " =    1.059
peak=   -3.618 closest distance to " CG  MET A 105 " =    1.029
peak=   -3.615 closest distance to " CB  ALA A   9 " =    2.542
peak=   -3.606 closest distance to " O   SER A  22 " =    2.669
peak=   -3.600 closest distance to " CD2 HIS A 207 " =    2.237
peak=   -3.599 closest distance to " CG1 VAL A 250 " =    2.554
peak=   -3.591 closest distance to " N   ALA A  43 " =    2.670
peak=   -3.587 closest distance to " CB  TRP A  85 " =    2.322
peak=   -3.584 closest distance to " O   HOH Z  11 " =    1.748
peak=   -3.583 closest distance to " CD2 TYR A 293 " =    1.849
peak=   -3.578 closest distance to " CG  GLN A  88 " =    0.777
peak=   -3.560 closest distance to " O   ASP A  27 " =    1.711
peak=   -3.555 closest distance to " CG2BVAL A  41 " =    2.415
peak=   -3.555 closest distance to " CG2AVAL A  41 " =    2.819
peak=   -3.549 closest distance to " O   TRP A  70 " =    1.458
peak=   -3.549 closest distance to " OD1 ASN A  60 " =    0.786
peak=   -3.541 closest distance to " C   GLU A 236 " =    0.948
peak=   -3.533 closest distance to " O   HOH Z 166 " =    2.177
peak=   -3.530 closest distance to " O   HOH Z 275 " =    1.525
peak=   -3.529 closest distance to " CB  PRO A 163 " =    2.365
peak=   -3.524 closest distance to " CD1 TYR A 247 " =    2.775
peak=   -3.524 closest distance to " O   HOH Z 282 " =    4.810
peak=   -3.521 closest distance to " CD2 LEU A   5 " =    0.961
peak=   -3.517 closest distance to " O   HOH Z 165 " =    2.122
peak=   -3.516 closest distance to " O   HOH Z 131 " =    3.988
peak=   -3.513 closest distance to " NH2AARG A 275 " =    5.586
peak=   -3.512 closest distance to " O   HOH Z 350 " =    1.584
peak=   -3.505 closest distance to " O   HOH Z 112 " =    1.176
peak=   -3.500 closest distance to " CE3 TRP A  70 " =    1.671
peak=   -3.499 closest distance to " CD1 LEU A 101 " =    2.323
peak=   -3.498 closest distance to " CG1 VAL A  78 " =    2.429
peak=   -3.497 closest distance to " C   HIS A 108 " =    1.143
peak=   -3.496 closest distance to " O   HOH Z  60 " =    1.586
peak=   -3.496 closest distance to " O   HOH Z 411 " =    5.153
peak=   -3.495 closest distance to " O   HOH Z 286 " =    1.683
peak=   -3.485 closest distance to " O   GLY A 203 " =    2.469
peak=   -3.482 closest distance to " O   HOH Z 389 " =    2.292
peak=   -3.476 closest distance to " CA  GLY A 241 " =    3.068
peak=   -3.473 closest distance to " O   HOH Z 198 " =    2.381
peak=   -3.469 closest distance to " O   HOH Z 111 " =    1.879
peak=   -3.467 closest distance to " O   HOH Z 368 " =    1.469
peak=   -3.465 closest distance to " OD2 ASP A 171 " =    1.700
peak=   -3.464 closest distance to " O   HOH Z 377 " =    1.716
peak=   -3.457 closest distance to " O   HOH Z 298 " =    2.648
peak=   -3.455 closest distance to " CD  LYS A 289 " =    2.337
peak=   -3.454 closest distance to " CD1 LEU A   5 " =    2.533
peak=   -3.448 closest distance to " O   HOH Z  32 " =    1.663
peak=   -3.447 closest distance to " CA  GLY A  98 " =    1.951
peak=   -3.446 closest distance to " CG  ARG A 259 " =    2.454
peak=   -3.444 closest distance to " O   HOH Z 351 " =    1.533
peak=   -3.443 closest distance to " CD1 TYR A 169 " =    2.658
peak=   -3.440 closest distance to " OG  SER A  63 " =    1.114
peak=   -3.440 closest distance to " CG1 VAL A 112 " =    2.547
peak=   -3.437 closest distance to " OE1 GLN A 278 " =    1.206
peak=   -3.436 closest distance to " O   HOH Z 394 " =    1.609
peak=   -3.436 closest distance to " O   HOH Z  68 " =    1.308
peak=   -3.432 closest distance to " O   SER A 141 " =    1.851
peak=   -3.432 closest distance to " CA  HIS A 207 " =    1.066
peak=   -3.429 closest distance to " CE3 TRP A 150 " =    2.437
peak=   -3.429 closest distance to " CZ2 TRP A 274 " =    0.910
peak=   -3.426 closest distance to " C   ALA A 158 " =    1.324
peak=   -3.424 closest distance to " O   HOH Z 435 " =    2.297
peak=   -3.424 closest distance to " O   HOH Z 207 " =    1.258
peak=   -3.417 closest distance to " O   HOH Z  73 " =    1.951
peak=   -3.410 closest distance to " CB  GLN A  55 " =    1.217
peak=   -3.409 closest distance to " C   MET A 188 " =    1.432
peak=   -3.408 closest distance to " CZ  PHE A 130 " =    1.130
peak=   -3.406 closest distance to " O   HOH Z 143 " =    1.330
peak=   -3.406 closest distance to " CG2 THR A  31 " =    2.468
peak=   -3.396 closest distance to " CD1 LEU A 255 " =    3.062
peak=   -3.396 closest distance to " CG1 VAL A 296 " =    1.383
peak=   -3.394 closest distance to " N   ASP A 191 " =    1.169
peak=   -3.392 closest distance to " O   HOH Z 126 " =    1.793
peak=   -3.387 closest distance to " O   HOH Z 185 " =    2.251
peak=   -3.386 closest distance to " NE2 GLN A 223 " =    1.705
peak=   -3.382 closest distance to " CG2 THR A 178 " =    2.297
peak=   -3.381 closest distance to " O   GLY A  17 " =    1.307
peak=   -3.376 closest distance to " CG  LEU A   5 " =    1.003
peak=   -3.375 closest distance to " O   SER A 135 " =    1.372
peak=   -3.371 closest distance to " CD1 LEU A 282 " =    2.721
peak=   -3.362 closest distance to " NH2 ARG A  79 " =    2.168
peak=   -3.354 closest distance to " CD  LYS A 166 " =    2.533
peak=   -3.354 closest distance to " CD2 TYR A 116 " =    2.372
peak=   -3.353 closest distance to " O   HOH Z 295 " =    1.739
peak=   -3.353 closest distance to " C   LEU A 222 " =    1.130
peak=   -3.352 closest distance to " O   HOH Z 251 " =    4.687
peak=   -3.348 closest distance to " OD2 ASP A  50 " =    1.727
peak=   -3.344 closest distance to " O   PRO A 243 " =    2.438
peak=   -3.343 closest distance to " CB  HIS A  86 " =    1.089
peak=   -3.341 closest distance to " N   MET A 105 " =    2.540
peak=   -3.341 closest distance to " O   HOH Z 105 " =    1.991
peak=   -3.340 closest distance to " O   HOH Z  43 " =    1.683
peak=   -3.338 closest distance to " O   HOH Z 407 " =    3.268
peak=   -3.335 closest distance to " O   HOH Z 183 " =    1.438
peak=   -3.334 closest distance to " CG  GLU A 277 " =    1.270
peak=   -3.331 closest distance to " O   HOH Z 201 " =    1.649
peak=   -3.321 closest distance to " O   HOH Z 412 " =    4.471
peak=   -3.320 closest distance to " O   SER A 271 " =    2.074
peak=   -3.318 closest distance to " CA  ASP A 298 " =    1.038
peak=   -3.317 closest distance to " OD1 ASN A 176 " =    1.426
peak=   -3.301 closest distance to " O   HOH Z 163 " =    1.860
peak=   -3.299 closest distance to " O   VAL A 189 " =    2.547
peak=   -3.288 closest distance to " O   ALA A  84 " =    1.801
peak=   -3.288 closest distance to " OD1 ASP A 191 " =    1.733
peak=   -3.281 closest distance to " CD2 LEU A 143 " =    2.570
peak=   -3.276 closest distance to " O   HOH Z 177 " =    2.655
peak=   -3.271 closest distance to " O   HOH Z 133 " =    1.665
peak=   -3.270 closest distance to " O   HOH Z 139 " =    1.068
peak=   -3.264 closest distance to " CE1 PHE A 218 " =    1.586
peak=   -3.256 closest distance to " OH  TYR A 247 " =    1.698
peak=   -3.256 closest distance to " CG1 VAL A 125 " =    2.362
peak=   -3.255 closest distance to " ND2 ASN A 285 " =    2.113
peak=   -3.251 closest distance to " OG ASER A 134 " =    1.255
peak=   -3.251 closest distance to " CB  VAL A 189 " =    2.347
peak=   -3.251 closest distance to " NH2 ARG A 219 " =    1.748
peak=   -3.251 closest distance to " ND2 ASN A 173 " =    1.857
peak=   -3.249 closest distance to " O   HOH Z  52 " =    1.893
peak=   -3.246 closest distance to " O   ARG A 145 " =    1.302
peak=   -3.245 closest distance to " O   HOH Z 243 " =    2.060
peak=   -3.242 closest distance to " ND2 ASN A  45 " =    1.217
peak=   -3.241 closest distance to " CB  PRO A  54 " =    2.519
peak=   -3.240 closest distance to " O   HOH Z 368 " =    1.730
peak=   -3.239 closest distance to " O   HOH Z 415 " =    1.556
peak=   -3.238 closest distance to " CG  PRO A 213 " =    1.703
peak=   -3.234 closest distance to " OE2 GLU A 152 " =    1.303
peak=   -3.229 closest distance to " CD1 ILE A  33 " =    2.626
peak=   -3.229 closest distance to " CA  GLY A 241 " =    2.302
peak=   -3.226 closest distance to " O   HOH Z 211 " =    3.150
peak=   -3.225 closest distance to " O   HOH Z 359 " =    1.639
peak=   -3.224 closest distance to " OD2 ASP A  27 " =    1.639
peak=   -3.216 closest distance to " C   ASN A 285 " =    2.379
peak=   -3.213 closest distance to " CA  GLY A 203 " =    2.470
peak=   -3.212 closest distance to " CA  SER A  62 " =    2.640
peak=   -3.205 closest distance to " O   HOH Z 108 " =    1.387
peak=   -3.203 closest distance to " C   ASN A 148 " =    1.682
peak=   -3.201 closest distance to " CZ  TYR A 169 " =    1.621
peak=   -3.199 closest distance to " O   HOH Z 257 " =    1.724
peak=   -3.199 closest distance to " OH  TYR A 214 " =    1.081
peak=   -3.198 closest distance to " O   HOH Z  70 " =    2.006
peak=   -3.198 closest distance to " OG  SER A  62 " =    4.378
peak=   -3.197 closest distance to " O   HOH Z 166 " =    1.317
peak=   -3.196 closest distance to " CB  ASP A 132 " =    2.378
peak=   -3.196 closest distance to " O   HOH Z 121 " =    3.811
peak=   -3.188 closest distance to " SD BMET A  47 " =    1.100
peak=   -3.187 closest distance to " CB  VAL A 296 " =    1.156
peak=   -3.183 closest distance to " CD  GLN A  55 " =    1.117
peak=   -3.183 closest distance to " O   HOH Z 186 " =    1.341
peak=   -3.183 closest distance to " O   HOH Z 128 " =    2.543
peak=   -3.178 closest distance to " C   GLU A   2 " =    1.834
peak=   -3.174 closest distance to " CA  ASN A 127 " =    1.094
peak=   -3.167 closest distance to " O   HOH Z   9 " =    1.901
peak=   -3.165 closest distance to " CG1 VAL A 125 " =    1.825
peak=   -3.163 closest distance to " O   HOH Z 118 " =    5.172
peak=   -3.162 closest distance to " N   ALA A 226 " =    2.181
peak=   -3.162 closest distance to " CG2 VAL A 189 " =    1.907
peak=   -3.159 closest distance to " O   HOH Z 359 " =    3.178
peak=   -3.151 closest distance to " O   HOH Z 259 " =    3.877
peak=   -3.145 closest distance to " O   HOH Z 155 " =    1.189
peak=   -3.144 closest distance to " O   HOH Z 340 " =    2.009
peak=   -3.143 closest distance to " O   HOH Z 353 " =    1.802
peak=   -3.143 closest distance to " OG  SER A 146 " =    1.229
peak=   -3.142 closest distance to " O   HOH Z  10 " =    1.537
peak=   -3.141 closest distance to " O   ALA A  10 " =    1.601
peak=   -3.140 closest distance to " CD  GLN A  58 " =    1.195
peak=   -3.140 closest distance to " N   ALA A  51 " =    1.721
peak=   -3.139 closest distance to " CG1 VAL A 197 " =    2.627
peak=   -3.138 closest distance to " N   ALA A 242 " =    2.054
peak=   -3.136 closest distance to " CB  ALA A 248 " =    2.377
peak=   -3.135 closest distance to " CG  PRO A 163 " =    2.213
peak=   -3.129 closest distance to " N   ALA A 244 " =    1.300
peak=   -3.129 closest distance to " C   ARG A 269 " =    1.423
peak=   -3.127 closest distance to " O   HOH Z 434 " =    1.666
peak=   -3.124 closest distance to " N   PRO A  54 " =    1.122
peak=   -3.122 closest distance to " O   HOH Z  44 " =    1.044
peak=   -3.122 closest distance to " CB  ALA A 291 " =    2.028
peak=   -3.121 closest distance to " O   HOH Z  49 " =    1.987
peak=   -3.120 closest distance to " CD2 TYR A 169 " =    2.391
peak=   -3.113 closest distance to " O   HOH Z  65 " =    1.659
peak=   -3.094 closest distance to " CB  TYR A  15 " =    2.085
peak=   -3.094 closest distance to " O   PRO A 243 " =    1.897
peak=   -3.091 closest distance to " O   PHE A 218 " =    1.526
peak=   -3.089 closest distance to " OG ASER A 134 " =    1.864
peak=   -3.083 closest distance to " CG  LEU A 228 " =    0.929
peak=   -3.074 closest distance to " CB  ALA A   8 " =    2.750
peak=   -3.071 closest distance to " O   HOH Z 118 " =    1.464
peak=   -3.067 closest distance to " O   HOH Z 318 " =    1.917
peak=   -3.067 closest distance to " CE1 PHE A  59 " =    1.939
peak=   -3.067 closest distance to " O   GLY A  80 " =    2.518
peak=   -3.054 closest distance to " OH  TYR A 169 " =    1.164
peak=   -3.050 closest distance to " OE1 GLU A 277 " =    2.164
peak=   -3.041 closest distance to " O   HOH Z 313 " =    1.615
peak=   -3.023 closest distance to " CB  ALA A 161 " =    1.678

================= 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    :  0.5062 0.4940   6.305208e+00   6.290343e+00
   1_bss:  0.4984 0.4846   6.301370e+00   6.285578e+00
   1_xyz:  0.4304 0.4490   6.223430e+00   6.243577e+00
   1_adp:  0.3864 0.4445   6.167693e+00   6.238993e+00
   1_occ:  0.3858 0.4449   6.167249e+00   6.239272e+00
   2_bss:  0.3834 0.4416   6.167780e+00   6.238317e+00
   2_xyz:  0.3044 0.3672   5.987567e+00   6.117329e+00
   2_adp:  0.2801 0.3450   5.932907e+00   6.072573e+00
   2_occ:  0.2798 0.3444   5.932098e+00   6.071381e+00
   3_bss:  0.2787 0.3440   5.932805e+00   6.070838e+00
   3_xyz:  0.1998 0.2587   5.644804e+00   5.842246e+00
   3_adp:  0.1771 0.2353   5.548269e+00   5.762904e+00
   3_occ:  0.1770 0.2351   5.547252e+00   5.761828e+00
   4_bss:  0.1765 0.2344   5.548072e+00   5.761751e+00
   4_xyz:  0.1439 0.1984   5.373675e+00   5.605016e+00
   4_adp:  0.1355 0.1892   5.324109e+00   5.557399e+00
   4_occ:  0.1354 0.1892   5.323543e+00   5.556907e+00
   5_bss:  0.1358 0.1892   5.323897e+00   5.555984e+00
   5_xyz:  0.1312 0.1820   5.295084e+00   5.525836e+00
   5_adp:  0.1289 0.1809   5.283877e+00   5.519887e+00
   5_occ:  0.1288 0.1809   5.283552e+00   5.519630e+00
   5_bss:  0.1288 0.1808   5.283583e+00   5.519669e+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:  0.345  50.000   7.578   7.348   9.535   0.000   0.000   0.000
   1_xyz:  0.345  50.000   7.578   7.348   9.535   0.000   0.000   0.000
   1_adp:  0.345  50.000   7.578   7.348   9.535   0.000   0.000   0.000
   1_occ:  0.345  50.000   7.578   7.348   9.535   0.000   0.000   0.000
   2_bss:  0.329  50.000   4.089   3.569   5.656   0.000   0.000   0.000
   2_xyz:  0.329  50.000   4.089   3.569   5.656   0.000   0.000   0.000
   2_adp:  0.329  50.000   4.089   3.569   5.656   0.000   0.000   0.000
   2_occ:  0.329  50.000   4.089   3.569   5.656   0.000   0.000   0.000
   3_bss:  0.326  50.000   2.037   1.443   3.618   0.000   0.000   0.000
   3_xyz:  0.326  50.000   2.037   1.443   3.618   0.000   0.000   0.000
   3_adp:  0.326  50.000   2.037   1.443   3.618   0.000   0.000   0.000
   3_occ:  0.326  50.000   2.037   1.443   3.618   0.000   0.000   0.000
   4_bss:  0.325  59.680   0.798   0.277   2.450   0.000   0.000   0.000
   4_xyz:  0.325  59.680   0.798   0.277   2.450   0.000   0.000   0.000
   4_adp:  0.325  59.680   0.798   0.277   2.450   0.000   0.000   0.000
   4_occ:  0.325  59.680   0.798   0.277   2.450   0.000   0.000   0.000
   5_bss:  0.327  69.581   0.592   0.020   2.106   0.000   0.000   0.000
   5_xyz:  0.327  69.581   0.592   0.020   2.106   0.000   0.000   0.000
   5_adp:  0.327  69.581   0.592   0.020   2.106   0.000   0.000   0.000
   5_occ:  0.327  69.581   0.592   0.020   2.106   0.000   0.000   0.000
   5_bss:  0.327  70.551  -0.266  -0.879   1.145   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.266 0.3638  0.4331    78253.030
   1_bss:  61.997 0.3668  0.5526    77718.891
   1_xyz:  53.968 0.4692  0.6876    61739.918
   1_adp:  52.241 0.4913  0.8056    60342.108
   1_occ:  52.337 0.4901  0.8025    60506.404
   2_bss:  52.048 0.4935  0.7135    59926.222
   2_xyz:  40.779 0.6316  0.8889    38169.818
   2_adp:  37.398 0.6725  0.9212    33395.930
   2_occ:  37.359 0.6729  0.9206    33246.164
   3_bss:  37.279 0.6739  0.8585    33229.707
   3_xyz:  26.228 0.7969  0.9803    17409.604
   3_adp:  23.276 0.8284  0.9939    14435.711
   3_occ:  23.244 0.8287  0.9939    14383.348
   4_bss:  23.229 0.8288  0.9533    14382.901
   4_xyz:  19.001 0.8707  0.9755    10092.480
   4_adp:  17.956 0.8806  0.9726     9224.911
   4_occ:  17.939 0.8808  0.9725     9202.581
   5_bss:  17.906 0.8811  0.9635     9184.519
   5_xyz:  17.028 0.8893  0.9668     8504.063
   5_adp:  16.812 0.8914  0.9595     8363.773
   5_occ:  16.808 0.8914  0.9594     8351.228
   5_bss:  16.809 0.8914  0.9616     8353.011
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.4245e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.4245e+01
   1_xyz:   1.808  0.015  0.114 18.475  0.007  4.107   1.5962e-01
   1_adp:   1.808  0.015  0.114 18.475  0.007  4.107   1.5962e-01
   1_occ:   1.808  0.015  0.114 18.475  0.007  4.107   1.5962e-01
   2_bss:   1.808  0.015  0.114 18.475  0.007  4.107   1.5962e-01
   2_xyz:   1.267  0.010  0.088 16.831  0.005  4.109   1.0022e-01
   2_adp:   1.267  0.010  0.088 16.831  0.005  4.109   1.0022e-01
   2_occ:   1.267  0.010  0.088 16.831  0.005  4.109   1.0022e-01
   3_bss:   1.267  0.010  0.088 16.831  0.005  4.109   1.0022e-01
   3_xyz:   1.214  0.009  0.090 16.174  0.005  4.133   8.4901e-02
   3_adp:   1.214  0.009  0.090 16.174  0.005  4.133   8.4901e-02
   3_occ:   1.214  0.009  0.090 16.174  0.005  4.133   8.4901e-02
   4_bss:   1.214  0.009  0.090 16.174  0.005  4.133   8.4901e-02
   4_xyz:   1.134  0.010  0.085 15.837  0.004  4.130   7.8390e-02
   4_adp:   1.134  0.010  0.085 15.837  0.004  4.130   7.8390e-02
   4_occ:   1.134  0.010  0.085 15.837  0.004  4.130   7.8390e-02
   5_bss:   1.134  0.010  0.085 15.837  0.004  4.130   7.8390e-02
   5_xyz:   0.976  0.007  0.075 15.491  0.003  4.134   5.9731e-02
   5_adp:   0.976  0.007  0.075 15.491  0.003  4.134   5.9731e-02
   5_occ:   0.976  0.007  0.075 15.491  0.003  4.134   5.9731e-02
   5_bss:   0.976  0.007  0.075 15.491  0.003  4.134   5.9731e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0325e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0325e+00
   1_xyz:  14.601  0.184  0.467 85.778  0.041  2.194   1.1233e-01
   1_adp:  14.601  0.184  0.467 85.778  0.041  2.194   1.1233e-01
   1_occ:  14.601  0.184  0.467 85.778  0.041  2.194   1.1233e-01
   2_bss:  14.601  0.184  0.467 85.778  0.041  2.194   1.1233e-01
   2_xyz:   6.675  0.097  0.283 87.441  0.045  2.156   7.8698e-02
   2_adp:   6.675  0.097  0.283 87.441  0.045  2.156   7.8698e-02
   2_occ:   6.675  0.097  0.283 87.441  0.045  2.156   7.8698e-02
   3_bss:   6.675  0.097  0.283 87.441  0.045  2.156   7.8698e-02
   3_xyz:   9.175  0.066  0.402 87.211  0.039  2.230   6.9720e-02
   3_adp:   9.175  0.066  0.402 87.211  0.039  2.230   6.9720e-02
   3_occ:   9.175  0.066  0.402 87.211  0.039  2.230   6.9720e-02
   4_bss:   9.175  0.066  0.402 87.211  0.039  2.230   6.9720e-02
   4_xyz:   9.268  0.068  0.451 81.398  0.046  2.301   5.9019e-02
   4_adp:   9.268  0.068  0.451 81.398  0.046  2.301   5.9019e-02
   4_occ:   9.268  0.068  0.451 81.398  0.046  2.301   5.9019e-02
   5_bss:   9.268  0.068  0.451 81.398  0.046  2.301   5.9019e-02
   5_xyz:   8.263  0.046  0.374 83.079  0.041  2.399   3.2906e-02
   5_adp:   8.263  0.046  0.374 83.079  0.041  2.399   3.2906e-02
   5_occ:   8.263  0.046  0.374 83.079  0.041  2.399   3.2906e-02
   5_bss:   8.263  0.046  0.374 83.079  0.041  2.399   3.2906e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  91.52   0.00  16.81  71.25   0.00  14.72  91.52   0.00  28.20
   1_occ:  91.52   0.00  16.81  71.25   0.00  14.72  91.52   0.00  28.20
   2_bss:  91.52   0.00  16.81  71.25   0.00  14.72  91.52   0.00  28.20
   2_xyz:  91.52   0.00  16.81  71.25   0.00  14.72  91.52   0.00  28.20
   2_adp:  87.84   0.00  15.47  70.12   0.00  12.09  87.84   0.00  33.89
   2_occ:  87.84   0.00  15.47  70.12   0.00  12.09  87.84   0.00  33.89
   3_bss:  87.84   0.00  15.47  70.12   0.00  12.09  87.84   0.00  33.89
   3_xyz:  87.84   0.00  15.47  70.12   0.00  12.09  87.84   0.00  33.89
   3_adp:  83.33   0.00  15.13  74.10   0.00  10.93  83.33   1.83  38.01
   3_occ:  83.33   0.00  15.13  74.10   0.00  10.93  83.33   1.83  38.01
   4_bss:  83.33   0.00  15.13  74.10   0.00  10.93  83.33   1.83  38.01
   4_xyz:  83.33   0.00  15.13  74.10   0.00  10.93  83.33   1.83  38.01
   4_adp:  93.66   0.00  15.58  82.91   0.00  10.66  93.66   3.43  42.38
   4_occ:  93.66   0.00  15.58  82.91   0.00  10.66  93.66   3.43  42.38
   5_bss:  93.66   0.00  15.58  82.91   0.00  10.66  93.66   3.43  42.38
   5_xyz:  93.66   0.00  15.58  82.91   0.00  10.66  93.66   3.43  42.38
   5_adp: 102.57   0.00  15.62  91.80   0.00  10.54 102.57   3.62  43.29
   5_occ: 102.57   0.00  15.62  91.80   0.00  10.54 102.57   3.62  43.29
   5_bss: 103.54   0.97  16.59  92.77   0.97  11.51 103.54   4.59  44.26
------------------------------------------------------------------------
 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:    1.266    0.013    0.417
   1_adp:    1.266    0.013    0.417
   1_occ:    1.266    0.013    0.417
   2_bss:    1.266    0.013    0.417
   2_xyz:    1.682    0.045    0.611
   2_adp:    1.682    0.045    0.611
   2_occ:    1.682    0.045    0.611
   3_bss:    1.682    0.045    0.611
   3_xyz:    1.641    0.043    0.746
   3_adp:    1.641    0.043    0.746
   3_occ:    1.641    0.043    0.746
   4_bss:    1.641    0.043    0.746
   4_xyz:    1.816    0.040    0.805
   4_adp:    1.816    0.040    0.805
   4_occ:    1.816    0.040    0.805
   5_bss:    1.816    0.040    0.805
   5_xyz:    1.950    0.021    0.822
   5_adp:    1.950    0.021    0.822
   5_occ:    1.950    0.021    0.822
   5_bss:    1.950    0.021    0.822
------------------------------------------------------------------------

CPU time actual refinement: 345.39


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/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_1120/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1120/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 345.24 
  Macro-tasks:
    bulk solvent and scale       = 36.10  
    individual site refinement   = 143.04 
    weights calculation          = 33.05  
    collect and process          = 6.54   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 218.87 
  Micro-tasks:
    mask                            = 2.43   
    f_calc                          = 112.48 
    alpha_beta                      = 8.04   
    target                          = 1.18   
    gradients_wrt_atomic_parameters = 120.33 
    fmodel                         = 6.54   
    r_factors                      = 0.19   
    phase_errors                   = 10.27  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 261.77 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.935 micro seconds
Total CPU time: 5.98 minutes
from_scatterers_fft:    631 calls, 112.12 s
gradients_fft:          576 calls, 107.74 s

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

# Date 2008-01-16 Time 03:14:53 PST -0800 (1200482093.28 s)
Start R-work = 0.5062, R-free = 0.4940 (no bulk solvent and anisotropic scale)
Final R-work = 0.1447, R-free = 0.1978 (no bulk solvent and anisotropic scale)

Start R-work = 0.4984, R-free = 0.4846
Final R-work = 0.1288, R-free = 0.1808