# Date 2008-01-16 Time 03:05:35 PST -0800 (1200481535.51 s)
#phil __OFF__

Command line arguments: "../1098.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10235
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1098

-------------------------------------------------------------------------------
  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, 45.7567, 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: 3.29, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.95464
Completeness in resolution range: 0.908496
Completeness with d_max=infinity: 0.905975

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2939
                             d_min =   1.9546

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, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.95464
Completeness in resolution range: 0.908496
Completeness with d_max=infinity: 0.905975

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2943 -  4.1851 [2261/2288]  2035   226  10.0%
  bin  2:  4.1851 -  3.3331 [2183/2203]  1971   212   9.7%
  bin  3:  3.3331 -  2.9151 [2145/2164]  1922   223  10.4%
  bin  4:  2.9151 -  2.6501 [2124/2154]  1908   216  10.2%
  bin  5:  2.6501 -  2.4610 [2133/2152]  1915   218  10.2%
  bin  6:  2.4610 -  2.3164 [2091/2116]  1888   203   9.7%
  bin  7:  2.3164 -  2.2008 [2115/2143]  1899   216  10.2%
  bin  8:  2.2008 -  2.1052 [2075/2111]  1871   204   9.8%
  bin  9:  2.1052 -  2.0244 [1949/2122]  1765   184   9.4%
  bin 10:  2.0244 -  1.9546 [ 513/2109]   456    57  11.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.68 -     2.32: 26
        2.32 -     2.97: 1780
        2.97 -     3.61: 4544
        3.61 -     4.26: 9113
        4.26 -     4.90: 12707
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.784 3.040 -x+1/2,-y+1,z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28165 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_1098/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/model_refine_001.geo

CPU time processing inputs: 9.35


============================ 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 45.75675 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: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5249   r_free= 0.5181   ksol= 0.00   Bsol= 0.00   scale= 0.751    |
|                                                                             |
| 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:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.322217                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.6691 0.99   1474  165 0.4606 0.4440      6.7037       6.712|
|  2:  4.6691 -  3.7236 0.99   1417  155 0.4791 0.4702      6.9048      6.9001|
|  3:  3.7236 -  3.2581 0.99   1377  153 0.5067 0.4760       6.721      6.6943|
|  4:  3.2581 -  2.9626 0.99   1399  154 0.5289 0.5162      6.5606      6.5335|
|  5:  2.9626 -  2.7515 0.99   1352  157 0.5523 0.5480      6.3838      6.3992|
|  6:  2.7515 -  2.5901 0.99   1369  149 0.5489 0.5255      6.3008      6.2277|
|  7:  2.5901 -  2.4610 0.99   1363  162 0.5671 0.5303      6.2468      6.1827|
|  8:  2.4610 -  2.3543 0.98   1355  141 0.5586 0.5890      6.1718       6.209|
|  9:  2.3543 -  2.2639 0.98   1343  153 0.5468 0.5460        6.14      6.1736|
| 10:  2.2639 -  2.1860 1.00   1348  149 0.5311 0.5638      6.0718      6.0668|
| 11:  2.1860 -  2.1179 0.98   1346  148 0.5308 0.5441      6.0159      6.0343|
| 12:  2.1179 -  2.0575 0.98   1348  146 0.5637 0.5602      5.9317      5.9251|
| 13:  2.0575 -  2.0034 0.69    926  108 0.5566 0.5248       5.893      5.7996|
| 14:  2.0034 -  1.9546 0.15    213   19 0.5483 0.3561       5.855      5.9774|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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 -  4.6691  1474   165  0.62  41.40   0.75     0.68     100841.31|
|  2:  4.6691 -  3.7236  1417   155  0.61  43.27   0.81     0.69     151499.40|
|  3:  3.7236 -  3.2581  1377   153  0.45  56.00   0.80     0.59     159691.61|
|  4:  3.2581 -  2.9626  1399   154  0.33  65.42   0.72     0.44     141700.47|
|  5:  2.9626 -  2.7515  1352   157  0.25  71.32   0.69     0.33     106540.39|
|  6:  2.7515 -  2.5901  1369   149  0.22  73.18   0.69     0.28      89813.82|
|  7:  2.5901 -  2.4610  1363   162  0.20  75.03   0.71     0.25      77457.81|
|  8:  2.4610 -  2.3543  1355   141  0.15  78.87   0.70     0.18      70696.51|
|  9:  2.3543 -  2.2639  1343   153  0.09  83.62   0.71     0.11      67671.34|
| 10:  2.2639 -  2.1860  1348   149  0.06  85.58   0.73     0.07      61069.80|
| 11:  2.1860 -  2.1179  1346   148  0.10  82.53   0.75     0.13      57571.48|
| 12:  2.1179 -  2.0575  1348   146  0.16  78.12   0.69     0.22      49024.27|
| 13:  2.0575 -  2.0034   926   108  0.22  73.79   0.70     0.29      41493.21|
| 14:  2.0034 -  1.9546   213    19  0.27  69.91   0.77     0.31      32274.58|
|alpha:            min =        0.07 max =            0.69 mean =         0.33|
|beta:             min =    32274.58 max =       159691.61 mean =     91429.01|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           89.99 mean =        69.43|
|phase err.(test): min =        0.00 max =           89.98 mean =        69.55|
|-----------------------------------------------------------------------------|

============================== 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 = 34.106054             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.523   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.804226              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.116   (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:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       33 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      176 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      705 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1500 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2628 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3908 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5063 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6507 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7670 |
|-----------------------------------------------------------------------------|
|-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 |       53.951 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.263 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    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 = 11.968)------------------------------------------|
|    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: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5276   r_free= 0.5182   ksol= 0.00   Bsol= 0.00   scale= 0.725    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.322533                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5182   r_free= 0.5080   ksol= 0.34   Bsol= 20.00   scale= 0.913   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.50,6.78,8.49,0.00,0.00,0.00); trace/3= 7.26                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.320704                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 27.353500             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.033   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.468263              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.015   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5182      final r-factor (work) = 0.4685          |
| start r-factor (free) = 0.5080      final r-factor (free) = 0.4939          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 140.3282 = 27.35 * 0.50 * 6.3157 + 1.00 * 53.9506                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 86.1086 = 27.35 * 0.50 * 6.2832 + 1.00 * 0.1749                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4685      final r-factor (work) = 0.4354          |
| start r-factor (free) = 0.4939      final r-factor (free) = 0.4958          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.5231 = 2.47 * 1.00 * 6.2832 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.4504 = 2.47 * 1.00 * 6.2499 + 1.00 * 0.0239                              |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.85   18.22    None  None   None       |
|    all(noH): 2823   0      0.00    88.85   18.22    None  None   None       |
|    Sol.    : 438    0      0.00    88.85   23.54    None  None   None       |
|    Mac.    : 2385   0      0.00    78.36   17.24    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 -   8.885:  748   |   5:    44.424 -  53.309:   89        |
|      1:     8.885 -  17.770:  867   |   6:    53.309 -  62.194:   33        |
|      2:    17.770 -  26.655:  582   |   7:    62.194 -  71.079:   20        |
|      3:    26.655 -  35.540:  330   |   8:    71.079 -  79.964:    8        |
|      4:    35.540 -  44.424:  144   |   9:    79.964 -  88.849:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4354 r_free = 0.4958             target_work(ml) = 6.251         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4355 r_free = 0.4948             target_work(ml) = 6.251         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4355   r_free= 0.4948   ksol= 0.34   Bsol= 20.00   scale= 1.091   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.50,6.78,8.49,0.00,0.00,0.00); trace/3= 7.26                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.250886                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4350   r_free= 0.4933   ksol= 0.35   Bsol= 55.70   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.90,3.54,4.98,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.252400                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 28.454754             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.917  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.056514              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.217  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4350      final r-factor (work) = 0.3846          |
| start r-factor (free) = 0.4933      final r-factor (free) = 0.4742          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 89.0777 = 28.45 * 0.50 * 6.2487 + 1.00 * 0.1749                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 88.5171 = 28.45 * 0.50 * 6.2116 + 1.00 * 0.1427                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3846      final r-factor (work) = 0.3737          |
| start r-factor (free) = 0.4742      final r-factor (free) = 0.4606          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5868 = 1.06 * 1.00 * 6.2116 + 1.00 * 0.0242                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5440 = 1.06 * 1.00 * 6.1710 + 1.00 * 0.0243                               |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.36   16.70    None  None   None       |
|    all(noH): 2823   0      0.00    98.36   16.70    None  None   None       |
|    Sol.    : 438    0      0.00    82.63   23.95    None  None   None       |
|    Mac.    : 2385   0      0.00    98.36   15.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.836:  947   |   5:    49.178 -  59.014:   35        |
|      1:     9.836 -  19.671:  953   |   6:    59.014 -  68.850:   12        |
|      2:    19.671 -  29.507:  552   |   7:    68.850 -  78.685:    5        |
|      3:    29.507 -  39.343:  231   |   8:    78.685 -  88.521:    2        |
|      4:    39.343 -  49.178:   85   |   9:    88.521 -  98.357:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3737 r_free = 0.4606             target_work(ml) = 6.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3734 r_free = 0.4600             target_work(ml) = 6.161         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3734   r_free= 0.4600   ksol= 0.35   Bsol= 55.70   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.90,3.54,4.98,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.160934                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3741   r_free= 0.4589   ksol= 0.34   Bsol= 55.70   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.93,2.25,4.22,0.00,0.00,0.00); trace/3= 3.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.161269                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.409582             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.328  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.146653              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 96.312   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3741      final r-factor (work) = 0.3163          |
| start r-factor (free) = 0.4589      final r-factor (free) = 0.3950          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 60.0342 = 19.41 * 0.50 * 6.1713 + 1.00 * 0.1428                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.5067 = 19.41 * 0.50 * 6.1192 + 1.00 * 0.1210                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3163      final r-factor (work) = 0.2925          |
| start r-factor (free) = 0.3950      final r-factor (free) = 0.3865          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.0312 = 1.15 * 1.00 * 6.1192 + 1.00 * 0.0145                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9125 = 1.15 * 1.00 * 6.0070 + 1.00 * 0.0246                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 11     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.27   17.04    None  None   None       |
|    all(noH): 2823   0      0.00    83.27   17.04    None  None   None       |
|    Sol.    : 438    0      0.00    83.27   29.73    None  None   None       |
|    Mac.    : 2385   0      0.00    82.13   14.71    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 -   8.327:  834   |   5:    41.636 -  49.963:   83        |
|      1:     8.327 -  16.654:  759   |   6:    49.963 -  58.290:   40        |
|      2:    16.654 -  24.982:  570   |   7:    58.290 -  66.618:    9        |
|      3:    24.982 -  33.309:  340   |   8:    66.618 -  74.945:    7        |
|      4:    33.309 -  41.636:  178   |   9:    74.945 -  83.272:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2925 r_free = 0.3865             target_work(ml) = 5.994         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2923 r_free = 0.3858             target_work(ml) = 5.993         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2923   r_free= 0.3858   ksol= 0.34   Bsol= 55.70   scale= 1.051   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.93,2.25,4.22,0.00,0.00,0.00); trace/3= 3.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 5.992684                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2923   r_free= 0.3861   ksol= 0.34   Bsol= 55.70   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.73,1.02,2.91,0.00,0.00,0.00); trace/3= 1.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 5.991705                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.091989              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.636  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.884871              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 103.371  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2923      final r-factor (work) = 0.2468          |
| start r-factor (free) = 0.3861      final r-factor (free) = 0.3331          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.4246 = 9.09 * 0.50 * 6.0061 + 1.00 * 0.1210                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.0827 = 9.09 * 0.50 * 5.9367 + 1.00 * 0.0947                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2468      final r-factor (work) = 0.2202          |
| start r-factor (free) = 0.3331      final r-factor (free) = 0.2996          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2759 = 0.88 * 1.00 * 5.9367 + 1.00 * 0.0227                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2700 = 0.88 * 1.00 * 5.8138 + 1.00 * 0.1255                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    80.73   16.56    None  None   None       |
|    all(noH): 2823   0      0.00    80.73   16.56    None  None   None       |
|    Sol.    : 438    0      0.00    75.31   38.76    None  None   None       |
|    Mac.    : 2385   0      0.00    80.73   12.48    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 -   8.073:  996   |   5:    40.367 -  48.440:  105        |
|      1:     8.073 -  16.147:  836   |   6:    48.440 -  56.513:   80        |
|      2:    16.147 -  24.220:  371   |   7:    56.513 -  64.587:   51        |
|      3:    24.220 -  32.293:  219   |   8:    64.587 -  72.660:   26        |
|      4:    32.293 -  40.367:  132   |   9:    72.660 -  80.733:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2202 r_free = 0.2996             target_work(ml) = 5.763         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2200 r_free = 0.2992             target_work(ml) = 5.761         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2200   r_free= 0.2992   ksol= 0.34   Bsol= 55.70   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.73,1.02,2.91,0.00,0.00,0.00); trace/3= 1.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.761298                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2200   r_free= 0.2983   ksol= 0.33   Bsol= 55.70   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.02,0.27,2.42,0.00,0.00,0.00); trace/3= 1.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.759759                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.663071              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.021  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.685108              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.196   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2200      final r-factor (work) = 0.1825          |
| start r-factor (free) = 0.2983      final r-factor (free) = 0.2487          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.6489 = 4.66 * 0.50 * 5.8134 + 1.00 * 0.0948                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.3444 = 4.66 * 0.50 * 5.6927 + 1.00 * 0.0717                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1825      final r-factor (work) = 0.1685          |
| start r-factor (free) = 0.2487      final r-factor (free) = 0.2318          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1440 = 0.69 * 1.00 * 5.6927 + 1.00 * 0.2439                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8228 = 0.69 * 1.00 * 5.5597 + 1.00 * 0.0139                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.33   16.20    None  None   None       |
|    all(noH): 2823   0      0.00    87.33   16.20    None  None   None       |
|    Sol.    : 438    0      2.62    80.23   42.51    None  None   None       |
|    Mac.    : 2385   0      0.00    87.33   11.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.733: 1216   |   5:    43.663 -  52.395:  107        |
|      1:     8.733 -  17.465:  862   |   6:    52.395 -  61.128:   83        |
|      2:    17.465 -  26.198:  230   |   7:    61.128 -  69.860:   52        |
|      3:    26.198 -  34.930:  129   |   8:    69.860 -  78.593:   24        |
|      4:    34.930 -  43.663:  116   |   9:    78.593 -  87.325:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1685 r_free = 0.2318             target_work(ml) = 5.518         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1683 r_free = 0.2313             target_work(ml) = 5.517         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1683   r_free= 0.2313   ksol= 0.33   Bsol= 55.70   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.02,0.27,2.42,0.00,0.00,0.00); trace/3= 1.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.516604                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.6691 0.99   1474  165 0.1132 0.1537      5.5168      5.7486|
|  2:  4.6691 -  3.7236 0.99   1417  155 0.1124 0.1685       5.701      6.0343|
|  3:  3.7236 -  3.2581 0.99   1377  153 0.1611 0.2219      5.8187      6.0935|
|  4:  3.2581 -  2.9626 0.99   1399  154 0.1907 0.2454      5.8033      5.9614|
|  5:  2.9626 -  2.7515 0.99   1352  157 0.1972 0.2596      5.6862      5.8889|
|  6:  2.7515 -  2.5901 0.99   1369  149 0.1917 0.2878      5.5901      5.8222|
|  7:  2.5901 -  2.4610 0.99   1363  162 0.1936 0.2495      5.5133      5.6874|
|  8:  2.4610 -  2.3543 0.98   1355  141 0.1999 0.2683      5.4971       5.717|
|  9:  2.3543 -  2.2639 0.98   1343  153 0.1841 0.2521      5.3957      5.6415|
| 10:  2.2639 -  2.1860 1.00   1348  149 0.1818 0.2463      5.3557      5.5333|
| 11:  2.1860 -  2.1179 0.98   1346  148 0.1776 0.2774      5.3037      5.6657|
| 12:  2.1179 -  2.0575 0.98   1348  146 0.1918 0.2784      5.2748       5.506|
| 13:  2.0575 -  2.0034 0.69    926  108 0.1873 0.2320         5.2       5.315|
| 14:  2.0034 -  1.9546 0.15    213   19 0.1717 0.2566      5.0812      5.4658|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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 -  4.6691  1474   165  0.92  11.71   0.96     0.94      10318.51|
|  2:  4.6691 -  3.7236  1417   155  0.92  12.17   1.03     1.02      16107.76|
|  3:  3.7236 -  3.2581  1377   153  0.87  19.02   1.05     1.05      21822.01|
|  4:  3.2581 -  2.9626  1399   154  0.83  22.95   1.03     0.98      22212.53|
|  5:  2.9626 -  2.7515  1352   157  0.81  25.04   1.02     0.99      19193.27|
|  6:  2.7515 -  2.5901  1369   149  0.79  27.25   1.00     0.91      16388.42|
|  7:  2.5901 -  2.4610  1363   162  0.81  25.50   1.01     0.94      13517.28|
|  8:  2.4610 -  2.3543  1355   141  0.80  26.19   1.01     0.94      13231.45|
|  9:  2.3543 -  2.2639  1343   153  0.81  25.72   1.00     0.92      10921.58|
| 10:  2.2639 -  2.1860  1348   149  0.80  26.11   1.03     0.98      10621.92|
| 11:  2.1860 -  2.1179  1346   148  0.81  25.99   1.03     0.95       9955.32|
| 12:  2.1179 -  2.0575  1348   146  0.78  28.36   1.01     0.97       9750.01|
| 13:  2.0575 -  2.0034   926   108  0.79  27.44   1.01     0.96       8154.53|
| 14:  2.0034 -  1.9546   213    19  0.85  22.00   0.99     0.94       5707.27|
|alpha:            min =        0.91 max =            1.05 mean =         0.97|
|beta:             min =     5707.27 max =        22212.53 mean =     14077.81|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           90.00 mean =        23.10|
|phase err.(test): min =        0.00 max =           89.92 mean =        21.80|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1684   r_free= 0.2315   ksol= 0.32   Bsol= 56.47   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.20,-1.04,1.24,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.516350                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1684   r_free= 0.2315   ksol= 0.32   Bsol= 56.47   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.20,-1.04,1.24,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.516350                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.6691 0.99   1474  165 0.1121 0.1535      5.5087       5.748|
|  2:  4.6691 -  3.7236 0.99   1417  155 0.1131 0.1689      5.7034      6.0316|
|  3:  3.7236 -  3.2581 0.99   1377  153 0.1616 0.2224      5.8214      6.0959|
|  4:  3.2581 -  2.9626 0.99   1399  154 0.1909 0.2451      5.8035      5.9609|
|  5:  2.9626 -  2.7515 0.99   1352  157 0.1976 0.2609      5.6875       5.893|
|  6:  2.7515 -  2.5901 0.99   1369  149 0.1912 0.2881        5.59      5.8216|
|  7:  2.5901 -  2.4610 0.99   1363  162 0.1936 0.2500      5.5137      5.6879|
|  8:  2.4610 -  2.3543 0.98   1355  141 0.1996 0.2684      5.4968      5.7176|
|  9:  2.3543 -  2.2639 0.98   1343  153 0.1839 0.2522      5.3952      5.6404|
| 10:  2.2639 -  2.1860 1.00   1348  149 0.1817 0.2463      5.3557       5.534|
| 11:  2.1860 -  2.1179 0.98   1346  148 0.1775 0.2774       5.303      5.6658|
| 12:  2.1179 -  2.0575 0.98   1348  146 0.1917 0.2790      5.2752      5.5076|
| 13:  2.0575 -  2.0034 0.69    926  108 0.1872 0.2316      5.1997      5.3141|
| 14:  2.0034 -  1.9546 0.15    213   19 0.1718 0.2566      5.0796      5.4653|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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 -  4.6691  1474   165  0.92  11.68   0.96     0.94      10173.09|
|  2:  4.6691 -  3.7236  1417   155  0.92  12.16   1.03     1.02      15996.50|
|  3:  3.7236 -  3.2581  1377   153  0.87  18.94   1.04     1.04      21746.62|
|  4:  3.2581 -  2.9626  1399   154  0.83  22.91   1.02     0.97      22187.18|
|  5:  2.9626 -  2.7515  1352   157  0.81  25.08   1.00     0.98      19260.13|
|  6:  2.7515 -  2.5901  1369   149  0.79  27.29   0.98     0.90      16443.41|
|  7:  2.5901 -  2.4610  1363   162  0.81  25.53   0.99     0.92      13559.35|
|  8:  2.4610 -  2.3543  1355   141  0.80  26.20   0.99     0.92      13249.11|
|  9:  2.3543 -  2.2639  1343   153  0.81  25.71   0.98     0.90      10931.19|
| 10:  2.2639 -  2.1860  1348   149  0.81  26.10   1.01     0.96      10623.58|
| 11:  2.1860 -  2.1179  1346   148  0.81  25.97   1.00     0.93       9951.66|
| 12:  2.1179 -  2.0575  1348   146  0.78  28.36   0.99     0.94       9764.73|
| 13:  2.0575 -  2.0034   926   108  0.79  27.41   0.98     0.93       8152.00|
| 14:  2.0034 -  1.9546   213    19  0.85  21.90   0.96     0.91       5678.17|
|alpha:            min =        0.90 max =            1.04 mean =         0.95|
|beta:             min =     5678.17 max =        22187.18 mean =     14064.04|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.88 mean =        23.09|
|phase err.(test): min =        0.00 max =           89.57 mean =        21.75|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.968)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.77    88.10   16.97    None  None   None       |
|    all(noH): 2823   0      0.77    88.10   16.97    None  None   None       |
|    Sol.    : 438    0      3.39    81.00   43.28    None  None   None       |
|    Mac.    : 2385   0      0.77    88.10   12.14    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:     0.770 -   9.503: 1216   |   5:    44.433 -  53.165:  107        |
|      1:     9.503 -  18.235:  862   |   6:    53.165 -  61.898:   83        |
|      2:    18.235 -  26.968:  230   |   7:    61.898 -  70.630:   52        |
|      3:    26.968 -  35.700:  129   |   8:    70.630 -  79.363:   24        |
|      4:    35.700 -  44.433:  116   |   9:    79.363 -  88.095:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 346         
Filter by distance & map next to the model:
   mapped sites are within: 0.747 - 4.779
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 342 from: 346
   mapped sites are within: 0.747 - 4.779

peak=    8.089 closest distance to " CB  VAL A 296 " =    1.668
peak=    6.708 closest distance to " O   ARG A  66 " =    2.577
peak=    6.238 closest distance to " O   HOH Z 390 " =    1.439
peak=    6.187 closest distance to " O   HOH Z 103 " =    1.074
peak=    6.023 closest distance to " CB  VAL A 230 " =    1.397
peak=    5.863 closest distance to " O   HOH Z  41 " =    1.476
peak=    5.821 closest distance to " OD2 ASP A  27 " =    0.969
peak=    5.810 closest distance to " OD2 ASP A  50 " =    1.098
peak=    5.794 closest distance to " O   HOH Z 268 " =    1.347
peak=    5.780 closest distance to " O   HOH Z  15 " =    1.720
peak=    5.592 closest distance to " O   ASN A 285 " =    1.047
peak=    5.409 closest distance to " OD1 ASN A  69 " =    1.346
peak=    5.396 closest distance to " NH1 ARG A 138 " =    1.148
peak=    5.341 closest distance to " CD2 LEU A   5 " =    1.588
peak=    5.323 closest distance to " O   HOH Z 182 " =    1.731
peak=    5.274 closest distance to " O   HOH Z  70 " =    1.559
peak=    5.262 closest distance to " CG  ARG A 138 " =    1.300
peak=    5.197 closest distance to " O   HOH Z 245 " =    1.478
peak=    5.192 closest distance to " O   HOH Z 110 " =    1.059
peak=    4.934 closest distance to " CB  ASN A  60 " =    1.035
peak=    4.922 closest distance to " O   PRO A 198 " =    1.517
peak=    4.913 closest distance to " CZ  PHE A  16 " =    1.257
peak=    4.888 closest distance to " NE2 GLN A  11 " =    1.435
peak=    4.886 closest distance to " O   HOH Z 359 " =    1.755
peak=    4.881 closest distance to " O   HOH Z 159 " =    1.043
peak=    4.876 closest distance to " N   SER A  26 " =    1.005
peak=    4.838 closest distance to " O   HOH Z 258 " =    1.503
peak=    4.826 closest distance to " CB  SER A 216 " =    1.224
peak=    4.778 closest distance to " O   HOH Z 401 " =    1.532
peak=    4.746 closest distance to " O   HOH Z 117 " =    1.460
peak=    4.688 closest distance to " O   HOH Z 375 " =    1.771
peak=    4.685 closest distance to " CD  ARG A 138 " =    1.028
peak=    4.680 closest distance to " O   HOH Z 287 " =    1.861
peak=    4.591 closest distance to " O   HOH Z  63 " =    1.780
peak=    4.586 closest distance to " CA  ASP A  50 " =    1.121
peak=    4.582 closest distance to " CZ  PHE A 218 " =    1.254
peak=    4.576 closest distance to " OG  SER A 276 " =    1.067
peak=    4.553 closest distance to " O   HOH Z  46 " =    1.704
peak=    4.538 closest distance to " CB  VAL A 230 " =    1.278
peak=    4.526 closest distance to " CB  ALA A  10 " =    1.214
peak=    4.467 closest distance to " CD1AILE A 234 " =    1.157
peak=    4.450 closest distance to " O   HOH Z 154 " =    1.862
peak=    4.433 closest distance to " O   HOH Z 385 " =    1.405
peak=    4.417 closest distance to " O   HOH Z 417 " =    2.065
peak=    4.416 closest distance to " O   HOH Z 225 " =    2.099
peak=    4.351 closest distance to " O   HOH Z  69 " =    1.889
peak=    4.349 closest distance to " O   HOH Z 422 " =    1.247
peak=    4.341 closest distance to " O   HOH Z 158 " =    2.635
peak=    4.335 closest distance to " O   HOH Z 428 " =    1.309
peak=    4.319 closest distance to " O   HOH Z 139 " =    1.869
peak=    4.306 closest distance to " O   HOH Z 410 " =    2.345
peak=    4.305 closest distance to " O   HOH Z  65 " =    2.231
peak=    4.298 closest distance to " O   HOH Z 403 " =    2.032
peak=    4.290 closest distance to " CD1 LEU A   5 " =    1.210
peak=    4.280 closest distance to " NH1AARG A 145 " =    1.201
peak=    4.271 closest distance to " O   HOH Z 425 " =    1.605
peak=    4.252 closest distance to " OG BSER A  12 " =    0.918
peak=    4.249 closest distance to " O   HOH Z 427 " =    2.348
peak=    4.241 closest distance to " CG  PRO A 243 " =    1.171
peak=    4.237 closest distance to " O   HOH Z 148 " =    2.299
peak=    4.235 closest distance to " O   HOH Z 255 " =    1.242
peak=    4.226 closest distance to " O   HOH Z  81 " =    1.046
peak=    4.224 closest distance to " CB  ALA A  43 " =    1.166
peak=    4.198 closest distance to " O   HOH Z 330 " =    1.180
peak=    4.184 closest distance to " CB  ASP A  27 " =    0.861
peak=    4.174 closest distance to " CB  LYS A 290 " =    0.963
peak=    4.161 closest distance to " CB  PRO A  54 " =    1.410
peak=    4.154 closest distance to " CA  SER A  12 " =    1.696
peak=    4.137 closest distance to " CZ  PHE A  16 " =    1.196
peak=    4.116 closest distance to " N   TYR A  15 " =    1.136
peak=    4.085 closest distance to " O   HOH Z 415 " =    1.263
peak=    4.083 closest distance to " CB  PRO A  54 " =    1.612
peak=    4.065 closest distance to " O   HOH Z 350 " =    2.349
peak=    4.061 closest distance to " NE2 HIS A 207 " =    1.118
peak=    4.061 closest distance to " O   HOH Z 131 " =    2.255
peak=    4.046 closest distance to " N   CYS A 260 " =    1.265
peak=    4.041 closest distance to " CE3 TRP A 274 " =    1.403
peak=    4.033 closest distance to " O   HOH Z   9 " =    2.442
peak=    4.013 closest distance to " O   HOH Z 369 " =    1.397
peak=    4.012 closest distance to " O   HOH Z  33 " =    1.959
peak=    4.006 closest distance to " O   HOH Z 424 " =    2.014
peak=    3.996 closest distance to " NH2AARG A 190 " =    2.130
peak=    3.993 closest distance to " NH1 ARG A  56 " =    1.250
peak=    3.991 closest distance to " CA  PRO A  54 " =    1.106
peak=    3.985 closest distance to " OG ASER A 258 " =    3.169
peak=    3.974 closest distance to " OD1 ASP A  50 " =    1.055
peak=    3.967 closest distance to " CB  TRP A 266 " =    0.979
peak=    3.962 closest distance to " CB  SER A 210 " =    1.189
peak=    3.959 closest distance to " O   HOH Z 411 " =    3.245
peak=    3.956 closest distance to " CB  ARG A 275 " =    1.233
peak=    3.948 closest distance to " OE1 GLN A  73 " =    2.254
peak=    3.947 closest distance to " NH2 ARG A 269 " =    0.889
peak=    3.944 closest distance to " O   HOH Z  61 " =    1.554
peak=    3.939 closest distance to " N   PHE A  59 " =    0.926
peak=    3.916 closest distance to " CA  TYR A  30 " =    1.154
peak=    3.908 closest distance to " CG2 THR A 279 " =    1.275
peak=    3.892 closest distance to " O   HOH Z 416 " =    1.979
peak=    3.891 closest distance to " O   HOH Z 363 " =    1.228
peak=    3.886 closest distance to " NZ BLYS A 290 " =    1.420
peak=    3.886 closest distance to " CG2 THR A 221 " =    1.347
peak=    3.881 closest distance to " O   HOH Z 239 " =    1.423
peak=    3.871 closest distance to " OG  SER A  22 " =    1.114
peak=    3.864 closest distance to " ND2 ASN A 285 " =    1.067
peak=    3.854 closest distance to " OG  SER A  28 " =    1.531
peak=    3.834 closest distance to " O   PHE A  59 " =    0.901
peak=    3.826 closest distance to " O   HOH Z 389 " =    2.197
peak=    3.824 closest distance to " O   PRO A  54 " =    0.831
peak=    3.813 closest distance to " O   HOH Z 368 " =    1.975
peak=    3.802 closest distance to " O   HOH Z  39 " =    1.938
peak=    3.800 closest distance to " O   HOH Z 353 " =    2.390
peak=    3.799 closest distance to " OE1 GLN A  88 " =    1.046
peak=    3.795 closest distance to " O   HOH Z 343 " =    1.926
peak=    3.782 closest distance to " NH2AARG A 190 " =    1.872
peak=    3.775 closest distance to " O   HOH Z   5 " =    1.306
peak=    3.774 closest distance to " O   HOH Z 101 " =    0.885
peak=    3.768 closest distance to " O   HOH Z 403 " =    1.606
peak=    3.768 closest distance to " O   HOH Z 250 " =    2.227
peak=    3.764 closest distance to " CB  SER A  63 " =    1.709
peak=    3.753 closest distance to " ND2 ASN A 110 " =    1.801
peak=    3.747 closest distance to " N   GLN A  73 " =    1.068
peak=    3.744 closest distance to " O   HOH Z 143 " =    2.076
peak=    3.740 closest distance to " O   HOH Z 304 " =    1.034
peak=    3.739 closest distance to " CA  VAL A 153 " =    0.982
peak=    3.713 closest distance to " O   HOH Z 246 " =    1.761
peak=    3.712 closest distance to " CB  ARG A 138 " =    1.307
peak=    3.708 closest distance to " CB  MET A  47 " =    1.139
peak=    3.706 closest distance to " O   THR A 294 " =    0.984
peak=    3.701 closest distance to " ND2BASN A 224 " =    0.950
peak=    3.699 closest distance to " CB  TYR A 169 " =    0.752
peak=    3.699 closest distance to " CG2 VAL A 257 " =    0.971
peak=    3.693 closest distance to " O   HOH Z 238 " =    1.684
peak=    3.691 closest distance to " OE2 GLU A  53 " =    0.816
peak=    3.690 closest distance to " O   HOH Z 153 " =    4.361
peak=    3.687 closest distance to " O   HOH Z  52 " =    1.349
peak=    3.674 closest distance to " O   HOH Z  19 " =    2.472
peak=    3.674 closest distance to " CB  ASP A 298 " =    1.178
peak=    3.671 closest distance to " CD BLYS A 290 " =    1.125
peak=    3.667 closest distance to " O   HOH Z 174 " =    2.454
peak=    3.666 closest distance to " O   HOH Z  67 " =    1.177
peak=    3.659 closest distance to " O   HOH Z 327 " =    1.617
peak=    3.652 closest distance to " N   GLY A 302 " =    0.994
peak=    3.649 closest distance to " O   HOH Z 293 " =    1.326
peak=    3.648 closest distance to " O   HOH Z 395 " =    1.552
peak=    3.645 closest distance to " O   HOH Z  70 " =    1.417
peak=    3.643 closest distance to " CB  MET A  40 " =    1.021
peak=    3.637 closest distance to " O   HOH Z 362 " =    4.779
peak=    3.628 closest distance to " CB  ASN A  39 " =    1.081
peak=    3.628 closest distance to " O   HOH Z 423 " =    1.740
peak=    3.622 closest distance to " CB  PHE A 225 " =    1.576
peak=    3.621 closest distance to " O   TYR A 116 " =    1.068
peak=    3.609 closest distance to " CB  GLU A 152 " =    1.264
peak=    3.607 closest distance to " CD2 LEU A 143 " =    1.044
peak=    3.607 closest distance to " O   HOH Z  91 " =    2.149
peak=    3.599 closest distance to " O   HOH Z 434 " =    2.065
peak=    3.598 closest distance to " CB  PRO A  90 " =    1.183
peak=    3.596 closest distance to " O   HOH Z  51 " =    1.809
peak=    3.589 closest distance to " O   HOH Z  49 " =    1.302
peak=    3.586 closest distance to " O   ASN A  60 " =    1.203
peak=    3.582 closest distance to " O   HOH Z  92 " =    1.477
peak=    3.579 closest distance to " O   HOH Z 287 " =    1.869
peak=    3.572 closest distance to " CG2 THR A 246 " =    1.921
peak=    3.567 closest distance to " O   HOH Z 183 " =    1.761
peak=    3.565 closest distance to " CD1 LEU A   5 " =    1.771
peak=    3.562 closest distance to " O   THR A  82 " =    1.012
peak=    3.556 closest distance to " O   HOH Z 119 " =    1.578
peak=    3.549 closest distance to " C   GLN A  73 " =    1.199
peak=    3.536 closest distance to " O   HOH Z 181 " =    2.401
peak=    3.533 closest distance to " O   HOH Z 263 " =    1.259
peak=    3.526 closest distance to " O   HOH Z 349 " =    1.978
peak=    3.520 closest distance to " ND2 ASN A 252 " =    1.223
peak=    3.519 closest distance to " CE3 TRP A  85 " =    1.226
peak=    3.519 closest distance to " O   HOH Z 233 " =    1.397
peak=    3.515 closest distance to " NE1 TRP A 266 " =    1.834
peak=    3.506 closest distance to " CB  VAL A 202 " =    1.669
peak=    3.502 closest distance to " NZ  LYS A 119 " =    2.974
peak=    3.502 closest distance to " O   VAL A 153 " =    1.204
peak=    3.497 closest distance to " O   HOH Z 438 " =    3.230
peak=    3.492 closest distance to " CB  SER A 273 " =    1.110
peak=    3.491 closest distance to " O   HOH Z 426 " =    1.049
peak=    3.481 closest distance to " CG2 ILE A  20 " =    1.713
peak=    3.472 closest distance to " CD1 LEU A 281 " =    1.027
peak=    3.471 closest distance to " O   HOH Z 186 " =    1.762
peak=    3.471 closest distance to " CG1 VAL A 265 " =    0.976
peak=    3.470 closest distance to " CG  ASP A  27 " =    0.996
peak=    3.458 closest distance to " O   HOH Z 203 " =    1.696
peak=    3.456 closest distance to " CG  PRO A 198 " =    1.430
peak=    3.456 closest distance to " O   HOH Z  88 " =    3.409
peak=    3.453 closest distance to " CE  MET A  93 " =    1.630
peak=    3.453 closest distance to " N   SER A  63 " =    0.819
peak=    3.445 closest distance to " O   HOH Z 171 " =    1.593
peak=    3.444 closest distance to " O   HOH Z  30 " =    1.325
peak=    3.443 closest distance to " CG  GLN A  89 " =    1.578
peak=    3.442 closest distance to " O   HOH Z  49 " =    2.569
peak=    3.438 closest distance to " O   HOH Z 153 " =    3.617
peak=    3.436 closest distance to " CG1 ILE A 120 " =    1.235
peak=    3.433 closest distance to " N   ASN A 285 " =    0.961
peak=    3.431 closest distance to " CD1 LEU A 261 " =    1.457
peak=    3.430 closest distance to " CA  VAL A 202 " =    2.035
peak=    3.429 closest distance to " O   HOH Z 333 " =    1.039
peak=    3.423 closest distance to " N   ALA A   1 " =    1.753
peak=    3.417 closest distance to " C   PHE A 208 " =    1.113
peak=    3.416 closest distance to " CA  ALA A  51 " =    1.220
peak=    3.414 closest distance to " CD1 LEU A 282 " =    1.261
peak=    3.412 closest distance to " O   HOH Z 215 " =    3.076
peak=    3.410 closest distance to " OD1 ASP A  65 " =    1.897
peak=    3.410 closest distance to " CZ3 TRP A 266 " =    1.144
peak=    3.408 closest distance to " O   HOH Z  80 " =    1.895
peak=    3.408 closest distance to " N   ASN A 142 " =    1.233
peak=    3.407 closest distance to " O   HOH Z 189 " =    3.891
peak=    3.406 closest distance to " O   HOH Z 193 " =    1.858
peak=    3.404 closest distance to " CG1 ILE A  20 " =    1.135
peak=    3.400 closest distance to " OE1 GLN A 278 " =    1.570
peak=    3.393 closest distance to " O   HOH Z 413 " =    2.225
peak=    3.386 closest distance to " O   HOH Z  21 " =    1.429
peak=    3.384 closest distance to " O   HOH Z 371 " =    1.625
peak=    3.383 closest distance to " O   HOH Z 112 " =    0.867
peak=    3.380 closest distance to " CE AMET A  47 " =    1.526
peak=    3.379 closest distance to " O   HOH Z  68 " =    2.288
peak=    3.376 closest distance to " O   HOH Z 287 " =    2.108
peak=    3.372 closest distance to " NH2 ARG A  36 " =    2.086
peak=    3.368 closest distance to " O   HOH Z 357 " =    1.626
peak=    3.368 closest distance to " O   HOH Z 325 " =    1.843
peak=    3.363 closest distance to " O   ASN A 142 " =    1.126
peak=    3.361 closest distance to " O   HOH Z 279 " =    2.771
peak=    3.356 closest distance to " CD2 LEU A 167 " =    1.388
peak=    3.356 closest distance to " CG  PRO A 213 " =    1.321
peak=    3.356 closest distance to " CA  ALA A 184 " =    1.074
peak=    3.355 closest distance to " O   HOH Z 428 " =    1.638
peak=    3.353 closest distance to " O   HOH Z 139 " =    2.437
peak=    3.351 closest distance to " O   HOH Z 244 " =    1.999
peak=    3.348 closest distance to " CB  THR A  52 " =    1.280
peak=    3.348 closest distance to " CH2 TRP A 150 " =    1.345
peak=    3.343 closest distance to " O   HOH Z 361 " =    1.949
peak=    3.340 closest distance to " O   GLY A 211 " =    1.099
peak=    3.337 closest distance to " C   THR A 178 " =    1.093
peak=    3.336 closest distance to " O   HOH Z 204 " =    1.462
peak=    3.336 closest distance to " O   HOH Z 189 " =    1.451
peak=    3.334 closest distance to " CA  LEU A 282 " =    0.957
peak=    3.334 closest distance to " CA  ASP A 149 " =    1.412
peak=    3.333 closest distance to " O   HOH Z  97 " =    2.073
peak=    3.331 closest distance to " C   SER A 135 " =    0.873
peak=    3.330 closest distance to " N   ASN A 148 " =    1.048
peak=    3.327 closest distance to " CB  PHE A  61 " =    1.368
peak=    3.322 closest distance to " NH1BARG A 145 " =    2.019
peak=    3.321 closest distance to " O   HOH Z 186 " =    3.108
peak=    3.315 closest distance to " N   ASP A  27 " =    0.876
peak=    3.307 closest distance to " N   ASN A  74 " =    0.872
peak=    3.305 closest distance to " CG  PRO A 280 " =    1.135
peak=    3.305 closest distance to " OD1 ASN A  45 " =    1.404
peak=    3.304 closest distance to " CA  ARG A 195 " =    1.299
peak=    3.301 closest distance to " CE2 TYR A 186 " =    0.891
peak=    3.299 closest distance to " CA  ASP A 124 " =    0.765
peak=    3.297 closest distance to " O   HOH Z 124 " =    1.311
peak=    3.296 closest distance to " CB  TRP A 179 " =    1.481
peak=    3.296 closest distance to " O   HOH Z 411 " =    3.577
peak=    3.293 closest distance to " O   HOH Z 217 " =    3.274
peak=    3.293 closest distance to " CB  SER A   3 " =    1.777
peak=    3.292 closest distance to " CE1 PHE A 225 " =    1.114
peak=    3.292 closest distance to " OD1 ASN A 249 " =    1.067
peak=    3.291 closest distance to " N   GLY A 287 " =    0.826
peak=    3.289 closest distance to " NE2 GLN A  55 " =    2.250
peak=    3.289 closest distance to " O   HOH Z 180 " =    2.341
peak=    3.287 closest distance to " CG  LYS A 166 " =    1.389
peak=    3.287 closest distance to " CD1 PHE A 283 " =    1.677
peak=    3.282 closest distance to " O   PHE A  61 " =    1.393
peak=    3.279 closest distance to " CD2 LEU A 297 " =    1.003
peak=    3.274 closest distance to " O   GLN A  58 " =    1.280
peak=    3.272 closest distance to " CB  ALA A 233 " =    1.069
peak=    3.263 closest distance to " CG2 VAL A 202 " =    1.253
peak=    3.258 closest distance to " N   GLU A   2 " =    1.375
peak=    3.253 closest distance to " CA  VAL A 121 " =    1.032
peak=    3.251 closest distance to " ND2 ASN A  60 " =    2.849
peak=    3.248 closest distance to " O   HOH Z  56 " =    2.230
peak=    3.243 closest distance to " CA  VAL A 112 " =    1.193
peak=    3.236 closest distance to " CB  ASN A 142 " =    1.191
peak=    3.235 closest distance to " N   PHE A 130 " =    1.377
peak=    3.233 closest distance to " CG  LEU A 167 " =    1.403
peak=    3.231 closest distance to " O   HOH Z 295 " =    1.331
peak=    3.230 closest distance to " O   GLU A   2 " =    0.980
peak=    3.228 closest distance to " CG1AVAL A  72 " =    1.195
peak=    3.228 closest distance to " O   HOH Z  54 " =    1.183
peak=    3.227 closest distance to " O   HOH Z 389 " =    1.642
peak=    3.225 closest distance to " CG2 ILE A 234 " =    0.952
peak=    3.219 closest distance to " CB  LEU A   5 " =    1.649
peak=    3.219 closest distance to " O   HOH Z 433 " =    2.239
peak=    3.215 closest distance to " CB  ASN A 187 " =    0.952
peak=    3.209 closest distance to " NZ  LYS A 166 " =    1.070
peak=    3.207 closest distance to " O   ILE A  20 " =    1.990
peak=    3.204 closest distance to " CB  GLU A 236 " =    1.263
peak=    3.203 closest distance to " O   HOH Z 127 " =    1.084
peak=    3.199 closest distance to " OG  SER A  32 " =    1.226
peak=    3.199 closest distance to " NH1BARG A 102 " =    2.055
peak=    3.197 closest distance to " O   HOH Z 185 " =    1.551
peak=    3.194 closest distance to " OD1 ASP A 298 " =    2.218
peak=    3.192 closest distance to " CA  SER A  87 " =    0.829
peak=    3.191 closest distance to " OE1 GLN A 240 " =    1.707
peak=    3.186 closest distance to " O   HOH Z 177 " =    1.314
peak=    3.183 closest distance to " O   HOH Z 147 " =    1.589
peak=    3.171 closest distance to " N   SER A  97 " =    0.794
peak=    3.169 closest distance to " CB  TRP A  85 " =    1.672
peak=    3.168 closest distance to " CB  ALA A 137 " =    0.989
peak=    3.167 closest distance to " CD1 LEU A 167 " =    1.390
peak=    3.166 closest distance to " CA  PRO A 280 " =    1.358
peak=    3.162 closest distance to " CB  SER A 276 " =    1.365
peak=    3.161 closest distance to " N   MET A 185 " =    1.194
peak=    3.161 closest distance to " O   HOH Z  24 " =    2.031
peak=    3.160 closest distance to " O   HOH Z 104 " =    2.138
peak=    3.155 closest distance to " CG  GLU A  53 " =    1.031
peak=    3.152 closest distance to " N   ASN A  69 " =    0.893
peak=    3.146 closest distance to " OD1 ASP A 200 " =    1.574
peak=    3.143 closest distance to " CG2 THR A  82 " =    1.234
peak=    3.137 closest distance to " O   GLN A  55 " =    1.574
peak=    3.133 closest distance to " CA  ALA A 295 " =    1.080
peak=    3.128 closest distance to " N   SER A 210 " =    0.962
peak=    3.126 closest distance to " CB  THR A   4 " =    1.230
peak=    3.123 closest distance to " CD  PRO A 243 " =    1.189
peak=    3.122 closest distance to " O   HOH Z 133 " =    1.253
peak=    3.120 closest distance to " CA  MET A  47 " =    1.258
peak=    3.118 closest distance to " CA  ALA A 160 " =    1.487
peak=    3.108 closest distance to " C   ASN A 209 " =    1.615
peak=    3.107 closest distance to " CB  TRP A 274 " =    1.141
peak=    3.107 closest distance to " CB  ASN A  45 " =    1.549
peak=    3.105 closest distance to " ND2 ASN A 285 " =    1.428
peak=    3.102 closest distance to " CD  ARG A 259 " =    1.331
peak=    3.102 closest distance to " CA  SER A  63 " =    1.252
peak=    3.101 closest distance to " O   HOH Z  57 " =    1.994
peak=    3.099 closest distance to " CB  TRP A 150 " =    1.113
peak=    3.099 closest distance to " O   HOH Z 298 " =    4.401
peak=    3.090 closest distance to " O   GLY A 302 " =    3.845
peak=    3.089 closest distance to " O   HOH Z 425 " =    2.317
peak=    3.088 closest distance to " O   HOH Z 191 " =    1.545
peak=    3.083 closest distance to " CB  ARG A 219 " =    0.909
peak=    3.083 closest distance to " O   HOH Z 424 " =    3.037
peak=    3.082 closest distance to " CB  GLN A 223 " =    1.490
peak=    3.081 closest distance to " CA  GLY A 136 " =    1.021
peak=    3.077 closest distance to " CB  ALA A 104 " =    0.767
peak=    3.076 closest distance to " CA  THR A  42 " =    1.311
peak=    3.074 closest distance to " O   GLY A 133 " =    2.156
peak=    3.072 closest distance to " O   HOH Z 313 " =    2.018
peak=    3.034 closest distance to " NH2 ARG A  24 " =    0.747
peak=    3.027 closest distance to " O   HOH Z 371 " =    2.766
peak=    3.027 closest distance to " O   HOH Z 213 " =    1.573

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 232         
Filter by distance & map next to the model:
   mapped sites are within: 0.393 - 5.519
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 224 from: 232
   mapped sites are within: 0.710 - 5.519

peak=   -5.390 closest distance to " CD  ARG A 138 " =    1.108
peak=   -4.726 closest distance to " O   ASN A 285 " =    0.983
peak=   -4.610 closest distance to " O   HOH Z 101 " =    0.765
peak=   -4.521 closest distance to " CG  MET A 105 " =    0.989
peak=   -4.369 closest distance to " OE2 GLU A 152 " =    1.117
peak=   -4.357 closest distance to " CG BMET A  47 " =    0.902
peak=   -4.329 closest distance to " O   HOH Z 231 " =    0.722
peak=   -4.314 closest distance to " N   PRO A  54 " =    1.092
peak=   -4.262 closest distance to " CG2 VAL A 230 " =    0.903
peak=   -4.159 closest distance to " O   TRP A  70 " =    1.258
peak=   -4.118 closest distance to " O   ILE A  49 " =    1.593
peak=   -4.102 closest distance to " O   HOH Z 177 " =    2.645
peak=   -4.096 closest distance to " CB  ALA A   9 " =    2.766
peak=   -4.081 closest distance to " C   PHE A  59 " =    0.838
peak=   -4.074 closest distance to " OG1 THR A 157 " =    1.085
peak=   -4.042 closest distance to " O   HOH Z 329 " =    0.938
peak=   -4.033 closest distance to " O   SER A 135 " =    1.557
peak=   -4.023 closest distance to " CG  ASP A  50 " =    1.167
peak=   -4.000 closest distance to " O   LEU A 300 " =    2.485
peak=   -3.996 closest distance to " CG  PRO A 213 " =    2.003
peak=   -3.991 closest distance to " CB  PHE A 130 " =    1.084
peak=   -3.988 closest distance to " O   HOH Z 163 " =    1.268
peak=   -3.977 closest distance to " CB  ASP A  27 " =    1.059
peak=   -3.971 closest distance to " OG  SER A  28 " =    1.403
peak=   -3.935 closest distance to " N   THR A  29 " =    1.200
peak=   -3.922 closest distance to " O   HOH Z  67 " =    0.951
peak=   -3.906 closest distance to " O   SER A  26 " =    0.998
peak=   -3.902 closest distance to " C   PHE A  61 " =    0.918
peak=   -3.881 closest distance to " CB  ARG A 138 " =    1.506
peak=   -3.873 closest distance to " NE2 GLN A  58 " =    3.685
peak=   -3.869 closest distance to " OG  SER A  97 " =    1.854
peak=   -3.860 closest distance to " O   VAL A 125 " =    2.278
peak=   -3.843 closest distance to " O   HOH Z  32 " =    1.566
peak=   -3.814 closest distance to " OG  SER A  63 " =    1.227
peak=   -3.804 closest distance to " O   ALA A  51 " =    1.390
peak=   -3.802 closest distance to " O   HOH Z 404 " =    1.070
peak=   -3.790 closest distance to " O   ALA A 226 " =    1.364
peak=   -3.790 closest distance to " O   ASN A  69 " =    0.990
peak=   -3.777 closest distance to " OG BSER A 134 " =    1.923
peak=   -3.773 closest distance to " O   HOH Z  54 " =    1.177
peak=   -3.772 closest distance to " C   SER A 276 " =    1.867
peak=   -3.766 closest distance to " CB  ASN A 285 " =    2.036
peak=   -3.754 closest distance to " C   ASP A  65 " =    1.229
peak=   -3.746 closest distance to " N   GLY A 287 " =    0.957
peak=   -3.745 closest distance to " O   HOH Z 166 " =    1.250
peak=   -3.737 closest distance to " O   ALA A  10 " =    1.300
peak=   -3.735 closest distance to " O   HOH Z 368 " =    1.612
peak=   -3.728 closest distance to " O   THR A 178 " =    0.923
peak=   -3.715 closest distance to " N   ARG A 275 " =    1.307
peak=   -3.703 closest distance to " O   HOH Z 383 " =    2.568
peak=   -3.699 closest distance to " CA  ILE A 120 " =    1.074
peak=   -3.691 closest distance to " O   PRO A 198 " =    1.194
peak=   -3.689 closest distance to " CB  GLN A  55 " =    1.085
peak=   -3.684 closest distance to " OE1 GLN A 278 " =    1.234
peak=   -3.684 closest distance to " O   HOH Z 206 " =    1.735
peak=   -3.672 closest distance to " CA  ASP A  50 " =    1.125
peak=   -3.668 closest distance to " CG  ASP A  50 " =    0.990
peak=   -3.664 closest distance to " CD  ARG A  14 " =    3.134
peak=   -3.661 closest distance to " O   PRO A 243 " =    2.603
peak=   -3.659 closest distance to " N   TYR A  68 " =    2.748
peak=   -3.653 closest distance to " O   HOH Z 313 " =    0.942
peak=   -3.649 closest distance to " O   HOH Z 155 " =    0.710
peak=   -3.649 closest distance to " CD2 LEU A   5 " =    0.843
peak=   -3.634 closest distance to " O   SER A  22 " =    2.741
peak=   -3.628 closest distance to " O   HOH Z 255 " =    0.906
peak=   -3.611 closest distance to " O   HOH Z  37 " =    2.133
peak=   -3.608 closest distance to " OH  TYR A 247 " =    1.432
peak=   -3.606 closest distance to " O   GLN A  58 " =    0.882
peak=   -3.605 closest distance to " CB  ALA A  43 " =    2.642
peak=   -3.589 closest distance to " CG2 ILE A 120 " =    1.189
peak=   -3.580 closest distance to " N   GLY A  80 " =    2.530
peak=   -3.579 closest distance to " OE1 GLN A  88 " =    0.843
peak=   -3.573 closest distance to " O   HOH Z 257 " =    1.498
peak=   -3.571 closest distance to " O   SER A 271 " =    1.305
peak=   -3.564 closest distance to " NH1 ARG A 259 " =    1.862
peak=   -3.557 closest distance to " O   HOH Z  81 " =    1.126
peak=   -3.544 closest distance to " O   HOH Z 316 " =    1.954
peak=   -3.538 closest distance to " OG  SER A  32 " =    1.729
peak=   -3.535 closest distance to " ND2 ASN A 173 " =    2.056
peak=   -3.533 closest distance to " O   HOH Z  52 " =    2.081
peak=   -3.529 closest distance to " CG  ARG A 219 " =    2.365
peak=   -3.525 closest distance to " O   HOH Z 245 " =    0.771
peak=   -3.525 closest distance to " CA  ASP A  27 " =    2.713
peak=   -3.498 closest distance to " CD  GLN A 223 " =    1.576
peak=   -3.494 closest distance to " O   HOH Z 103 " =    0.737
peak=   -3.490 closest distance to " CD1 TYR A 247 " =    2.587
peak=   -3.490 closest distance to " O   HOH Z 133 " =    1.478
peak=   -3.489 closest distance to " OD2 ASP A 253 " =    0.814
peak=   -3.486 closest distance to " O   HOH Z 415 " =    1.050
peak=   -3.486 closest distance to " O   HOH Z 385 " =    1.278
peak=   -3.478 closest distance to " CB  PHE A 218 " =    1.290
peak=   -3.478 closest distance to " O   HOH Z 211 " =    0.738
peak=   -3.468 closest distance to " CG  LEU A   5 " =    0.899
peak=   -3.468 closest distance to " C   GLU A   2 " =    1.951
peak=   -3.466 closest distance to " O   HOH Z  54 " =    0.786
peak=   -3.464 closest distance to " O   PHE A 218 " =    1.877
peak=   -3.462 closest distance to " O   HOH Z 117 " =    1.309
peak=   -3.458 closest distance to " O   HOH Z  70 " =    2.028
peak=   -3.456 closest distance to " CE2 TYR A  30 " =    2.440
peak=   -3.455 closest distance to " O   HOH Z 438 " =    1.633
peak=   -3.450 closest distance to " ND2 ASN A 285 " =    1.237
peak=   -3.448 closest distance to " CA  GLY A 241 " =    2.311
peak=   -3.441 closest distance to " O   HOH Z 389 " =    2.680
peak=   -3.441 closest distance to " CG1 VAL A 125 " =    1.596
peak=   -3.428 closest distance to " O   GLY A 203 " =    2.120
peak=   -3.427 closest distance to " O   HOH Z  78 " =    1.162
peak=   -3.426 closest distance to " O   HOH Z 390 " =    2.501
peak=   -3.417 closest distance to " O   THR A 279 " =    0.854
peak=   -3.413 closest distance to " O   ASP A 286 " =    1.137
peak=   -3.408 closest distance to " OD2 ASP A 140 " =    0.924
peak=   -3.408 closest distance to " O   PRO A 163 " =    1.848
peak=   -3.408 closest distance to " O   HOH Z 216 " =    1.431
peak=   -3.406 closest distance to " N   ALA A 248 " =    1.509
peak=   -3.406 closest distance to " CB  ASP A  50 " =    1.867
peak=   -3.405 closest distance to " OG BSER A 164 " =    4.693
peak=   -3.400 closest distance to " CE3 TRP A 179 " =    1.206
peak=   -3.399 closest distance to " O   HOH Z 264 " =    2.333
peak=   -3.397 closest distance to " O   HOH Z  68 " =    1.676
peak=   -3.394 closest distance to " N   GLN A  11 " =    1.119
peak=   -3.390 closest distance to " OD2 ASP A 171 " =    2.504
peak=   -3.383 closest distance to " O   HOH Z 189 " =    4.325
peak=   -3.381 closest distance to " O   HOH Z 186 " =    1.665
peak=   -3.375 closest distance to " OD2 ASP A  27 " =    0.810
peak=   -3.373 closest distance to " C   ASP A 124 " =    1.266
peak=   -3.369 closest distance to " CB  ALA A 256 " =    2.762
peak=   -3.367 closest distance to " O   MET A  47 " =    2.722
peak=   -3.362 closest distance to " O   HOH Z 166 " =    1.393
peak=   -3.359 closest distance to " O   HOH Z  24 " =    1.202
peak=   -3.352 closest distance to " CG  GLN A  88 " =    0.825
peak=   -3.352 closest distance to " CG  ASP A 298 " =    1.214
peak=   -3.351 closest distance to " O   ARG A 145 " =    1.790
peak=   -3.344 closest distance to " CG  GLN A  73 " =    1.237
peak=   -3.344 closest distance to " O   ASP A  65 " =    1.233
peak=   -3.342 closest distance to " O   HOH Z 100 " =    0.951
peak=   -3.341 closest distance to " C   SER A 135 " =    1.220
peak=   -3.340 closest distance to " O   HOH Z 168 " =    1.567
peak=   -3.338 closest distance to " OE2 GLU A 277 " =    2.371
peak=   -3.334 closest distance to " C   VAL A  72 " =    0.772
peak=   -3.325 closest distance to " ND2 ASN A 285 " =    2.097
peak=   -3.323 closest distance to " C   SER A  62 " =    1.130
peak=   -3.321 closest distance to " OD2 ASP A 272 " =    1.881
peak=   -3.314 closest distance to " O   HOH Z  97 " =    1.406
peak=   -3.310 closest distance to " OG  SER A  87 " =    2.995
peak=   -3.310 closest distance to " N   ASN A  69 " =    0.869
peak=   -3.308 closest distance to " CG  MET A  40 " =    2.393
peak=   -3.302 closest distance to " CA  GLY A  98 " =    2.227
peak=   -3.298 closest distance to " O   HOH Z 201 " =    1.328
peak=   -3.295 closest distance to " O   HOH Z  70 " =    1.834
peak=   -3.293 closest distance to " O   CYS A 254 " =    1.297
peak=   -3.288 closest distance to " CB  ASN A  39 " =    2.232
peak=   -3.285 closest distance to " O   HOH Z  60 " =    1.816
peak=   -3.279 closest distance to " O   SER A 206 " =    1.753
peak=   -3.278 closest distance to " CG BLYS A 290 " =    0.802
peak=   -3.274 closest distance to " N   GLN A  55 " =    1.210
peak=   -3.274 closest distance to " N   SER A  26 " =    1.046
peak=   -3.274 closest distance to " O   HOH Z 386 " =    1.977
peak=   -3.268 closest distance to " CG  GLN A  88 " =    1.076
peak=   -3.267 closest distance to " OD1 ASN A 249 " =    1.334
peak=   -3.265 closest distance to " OE1 GLU A  44 " =    1.852
peak=   -3.259 closest distance to " O   HOH Z 251 " =    1.962
peak=   -3.257 closest distance to " O   HOH Z  59 " =    2.975
peak=   -3.255 closest distance to " CG1 VAL A 296 " =    0.778
peak=   -3.253 closest distance to " O   HOH Z 135 " =    1.188
peak=   -3.248 closest distance to " CA  GLY A 203 " =    2.726
peak=   -3.244 closest distance to " O   HOH Z 112 " =    1.326
peak=   -3.243 closest distance to " O   HOH Z  69 " =    1.813
peak=   -3.242 closest distance to " NH1 ARG A 138 " =    1.004
peak=   -3.240 closest distance to " O   HOH Z 251 " =    4.819
peak=   -3.239 closest distance to " CA  GLY A  91 " =    2.681
peak=   -3.239 closest distance to " O   ALA A 180 " =    1.175
peak=   -3.238 closest distance to " CD1 PHE A  59 " =    1.202
peak=   -3.235 closest distance to " O   HOH Z 428 " =    1.032
peak=   -3.229 closest distance to " O   HOH Z 304 " =    0.768
peak=   -3.226 closest distance to " CA  GLY A  57 " =    2.169
peak=   -3.226 closest distance to " CB  PHE A  61 " =    1.167
peak=   -3.225 closest distance to " O   HOH Z 200 " =    3.391
peak=   -3.221 closest distance to " O   HOH Z  69 " =    1.452
peak=   -3.217 closest distance to " CA  SER A  63 " =    0.834
peak=   -3.216 closest distance to " CA  SER A 288 " =    1.363
peak=   -3.216 closest distance to " CD2 TYR A 116 " =    2.183
peak=   -3.213 closest distance to " O   HOH Z 376 " =    2.330
peak=   -3.212 closest distance to " O   HOH Z 244 " =    1.771
peak=   -3.207 closest distance to " CD  GLU A 277 " =    1.060
peak=   -3.207 closest distance to " NH2AARG A 275 " =    5.519
peak=   -3.200 closest distance to " ND2 ASN A 215 " =    1.933
peak=   -3.200 closest distance to " O   HOH Z 325 " =    1.339
peak=   -3.200 closest distance to " O   HOH Z  73 " =    2.152
peak=   -3.198 closest distance to " O   HOH Z 416 " =    1.026
peak=   -3.197 closest distance to " CB  ASP A 132 " =    2.398
peak=   -3.196 closest distance to " C   SER A  26 " =    0.928
peak=   -3.192 closest distance to " C   ARG A  79 " =    2.556
peak=   -3.188 closest distance to " OD1 ASP A 124 " =    0.980
peak=   -3.182 closest distance to " CD2 TYR A 169 " =    2.324
peak=   -3.175 closest distance to " CG  GLN A  55 " =    1.155
peak=   -3.175 closest distance to " C   GLY A  23 " =    2.068
peak=   -3.168 closest distance to " O   HOH Z 181 " =    2.142
peak=   -3.166 closest distance to " O   GLY A  91 " =    1.451
peak=   -3.166 closest distance to " O   HOH Z 108 " =    1.481
peak=   -3.165 closest distance to " O   HOH Z 350 " =    2.166
peak=   -3.165 closest distance to " CB  MET A 113 " =    1.471
peak=   -3.160 closest distance to " CA  ASN A  74 " =    2.062
peak=   -3.155 closest distance to " O   HOH Z  72 " =    1.060
peak=   -3.149 closest distance to " CD2 LEU A 167 " =    2.099
peak=   -3.145 closest distance to " O   HOH Z 358 " =    1.256
peak=   -3.143 closest distance to " ND2 ASN A 209 " =    1.740
peak=   -3.142 closest distance to " OD1 ASP A 107 " =    1.231
peak=   -3.134 closest distance to " CD2 LEU A 237 " =    2.387
peak=   -3.132 closest distance to " CB  ALA A 137 " =    2.188
peak=   -3.122 closest distance to " O   GLY A  23 " =    0.837
peak=   -3.120 closest distance to " O   LYS A 193 " =    1.568
peak=   -3.118 closest distance to " O   GLY A 287 " =    2.324
peak=   -3.117 closest distance to " OE2 GLU A 152 " =    2.274
peak=   -3.116 closest distance to " OD1 ASP A 171 " =    1.550
peak=   -3.111 closest distance to " O   HOH Z 273 " =    1.187
peak=   -3.099 closest distance to " O   HOH Z 412 " =    1.948
peak=   -3.098 closest distance to " CB  HIS A  86 " =    1.005
peak=   -3.094 closest distance to " N   LEU A  96 " =    1.027
peak=   -3.076 closest distance to " O   SER A  99 " =    1.490
peak=   -3.071 closest distance to " CA  TYR A  68 " =    0.937
peak=   -3.065 closest distance to " O   HOH Z  37 " =    1.518
peak=   -3.060 closest distance to " O   HOH Z 293 " =    0.761
peak=   -3.051 closest distance to " CG1 ILE A 234 " =    1.942
peak=   -3.048 closest distance to " CG1 VAL A  78 " =    2.348
peak=   -3.008 closest distance to " O   HOH Z 390 " =    2.542

================= 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    :  0.5249 0.5181   6.322217e+00   6.311186e+00
   1_bss:  0.5182 0.5080   6.320704e+00   6.308878e+00
   1_xyz:  0.4685 0.4939   6.275099e+00   6.294449e+00
   1_adp:  0.4354 0.4958   6.251481e+00   6.295769e+00
   1_occ:  0.4355 0.4948   6.250886e+00   6.295507e+00
   2_bss:  0.4350 0.4933   6.252400e+00   6.295243e+00
   2_xyz:  0.3846 0.4742   6.176776e+00   6.268518e+00
   2_adp:  0.3737 0.4606   6.161812e+00   6.260555e+00
   2_occ:  0.3734 0.4600   6.160934e+00   6.260113e+00
   3_bss:  0.3741 0.4589   6.161269e+00   6.259118e+00
   3_xyz:  0.3163 0.3950   6.032024e+00   6.171672e+00
   3_adp:  0.2925 0.3865   5.993721e+00   6.155316e+00
   3_occ:  0.2923 0.3858   5.992684e+00   6.154784e+00
   4_bss:  0.2923 0.3861   5.991705e+00   6.152705e+00
   4_xyz:  0.2468 0.3331   5.851413e+00   6.043724e+00
   4_adp:  0.2202 0.2996   5.762688e+00   5.969979e+00
   4_occ:  0.2200 0.2992   5.761298e+00   5.969452e+00
   5_bss:  0.2200 0.2983   5.759759e+00   5.967308e+00
   5_xyz:  0.1825 0.2487   5.588898e+00   5.819634e+00
   5_adp:  0.1685 0.2318   5.517938e+00   5.750041e+00
   5_occ:  0.1683 0.2313   5.516604e+00   5.748643e+00
   5_bss:  0.1684 0.2315   5.516350e+00   5.748937e+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:  0.342  20.001   6.495   6.780   8.490   0.000   0.000   0.000
   1_xyz:  0.342  20.001   6.495   6.780   8.490   0.000   0.000   0.000
   1_adp:  0.342  20.001   6.495   6.780   8.490   0.000   0.000   0.000
   1_occ:  0.342  20.001   6.495   6.780   8.490   0.000   0.000   0.000
   2_bss:  0.354  55.701   3.899   3.536   4.984   0.000   0.000   0.000
   2_xyz:  0.354  55.701   3.899   3.536   4.984   0.000   0.000   0.000
   2_adp:  0.354  55.701   3.899   3.536   4.984   0.000   0.000   0.000
   2_occ:  0.354  55.701   3.899   3.536   4.984   0.000   0.000   0.000
   3_bss:  0.342  55.701   2.928   2.249   4.220   0.000   0.000   0.000
   3_xyz:  0.342  55.701   2.928   2.249   4.220   0.000   0.000   0.000
   3_adp:  0.342  55.701   2.928   2.249   4.220   0.000   0.000   0.000
   3_occ:  0.342  55.701   2.928   2.249   4.220   0.000   0.000   0.000
   4_bss:  0.342  55.701   1.730   1.022   2.909   0.000   0.000   0.000
   4_xyz:  0.342  55.701   1.730   1.022   2.909   0.000   0.000   0.000
   4_adp:  0.342  55.701   1.730   1.022   2.909   0.000   0.000   0.000
   4_occ:  0.342  55.701   1.730   1.022   2.909   0.000   0.000   0.000
   5_bss:  0.330  55.701   1.015   0.269   2.425   0.000   0.000   0.000
   5_xyz:  0.330  55.701   1.015   0.269   2.425   0.000   0.000   0.000
   5_adp:  0.330  55.701   1.015   0.269   2.425   0.000   0.000   0.000
   5_occ:  0.330  55.701   1.015   0.269   2.425   0.000   0.000   0.000
   5_bss:  0.319  56.471  -0.200  -1.041   1.241  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.440 0.2702  0.3328    91435.013
   1_bss:  67.836 0.2915  0.4459    91725.952
   1_xyz:  63.306 0.3500  0.5237    83127.320
   1_adp:  64.425 0.3350  0.5721    85545.011
   1_occ:  64.386 0.3356  0.5727    85705.784
   2_bss:  64.187 0.3381  0.5225    85226.299
   2_xyz:  58.575 0.4098  0.6297    71909.739
   2_adp:  56.259 0.4399  0.6678    68528.283
   2_occ:  56.250 0.4399  0.6672    68287.212
   3_bss:  56.075 0.4420  0.6485    67876.130
   3_xyz:  45.122 0.5788  0.8324    46267.650
   3_adp:  43.300 0.6012  0.8546    43733.142
   3_occ:  43.235 0.6019  0.8549    43551.388
   4_bss:  43.081 0.6036  0.8214    43208.118
   4_xyz:  35.795 0.6900  0.9116    30657.426
   4_adp:  31.404 0.7410  0.9334    24568.439
   4_occ:  31.359 0.7414  0.9334    24458.044
   5_bss:  31.250 0.7426  0.9133    24266.714
   5_xyz:  25.426 0.8055  0.9608    16582.206
   5_adp:  23.013 0.8312  0.9661    14169.147
   5_occ:  22.970 0.8316  0.9659    14079.375
   5_bss:  22.957 0.8317  0.9504    14065.643
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3951e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3951e+01
   1_xyz:   1.875  0.015  0.115 18.816  0.007  4.104   1.7492e-01
   1_adp:   1.875  0.015  0.115 18.816  0.007  4.104   1.7492e-01
   1_occ:   1.875  0.015  0.115 18.816  0.007  4.104   1.7492e-01
   2_bss:   1.875  0.015  0.115 18.816  0.007  4.104   1.7492e-01
   2_xyz:   1.470  0.011  0.100 17.906  0.006  4.103   1.4269e-01
   2_adp:   1.470  0.011  0.100 17.906  0.006  4.103   1.4269e-01
   2_occ:   1.470  0.011  0.100 17.906  0.006  4.103   1.4269e-01
   3_bss:   1.470  0.011  0.100 17.906  0.006  4.103   1.4269e-01
   3_xyz:   1.393  0.011  0.100 16.910  0.006  4.105   1.2099e-01
   3_adp:   1.393  0.011  0.100 16.910  0.006  4.105   1.2099e-01
   3_occ:   1.393  0.011  0.100 16.910  0.006  4.105   1.2099e-01
   4_bss:   1.393  0.011  0.100 16.910  0.006  4.105   1.2099e-01
   4_xyz:   1.232  0.010  0.085 16.188  0.005  4.123   9.4744e-02
   4_adp:   1.232  0.010  0.085 16.188  0.005  4.123   9.4744e-02
   4_occ:   1.232  0.010  0.085 16.188  0.005  4.123   9.4744e-02
   5_bss:   1.232  0.010  0.085 16.188  0.005  4.123   9.4744e-02
   5_xyz:   1.081  0.008  0.078 15.480  0.004  4.125   7.1728e-02
   5_adp:   1.081  0.008  0.078 15.480  0.004  4.125   7.1728e-02
   5_occ:   1.081  0.008  0.078 15.480  0.004  4.125   7.1728e-02
   5_bss:   1.081  0.008  0.078 15.480  0.004  4.125   7.1728e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9908e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9908e+00
   1_xyz:  14.293  0.209  0.468 87.489  0.039  2.153   1.1484e-01
   1_adp:  14.293  0.209  0.468 87.489  0.039  2.153   1.1484e-01
   1_occ:  14.293  0.209  0.468 87.489  0.039  2.153   1.1484e-01
   2_bss:  14.293  0.209  0.468 87.489  0.039  2.153   1.1484e-01
   2_xyz:   8.743  0.097  0.326 85.205  0.050  1.738   7.1825e-02
   2_adp:   8.743  0.097  0.326 85.205  0.050  1.738   7.1825e-02
   2_occ:   8.743  0.097  0.326 85.205  0.050  1.738   7.1825e-02
   3_bss:   8.743  0.097  0.326 85.205  0.050  1.738   7.1825e-02
   3_xyz:   8.847  0.101  0.323 89.297  0.066  2.082   9.7449e-02
   3_adp:   8.847  0.101  0.323 89.297  0.066  2.082   9.7449e-02
   3_occ:   8.847  0.101  0.323 89.297  0.066  2.082   9.7449e-02
   4_bss:   8.847  0.101  0.323 89.297  0.066  2.082   9.7449e-02
   4_xyz:   8.680  0.074  0.285 87.727  0.046  2.215   8.9082e-02
   4_adp:   8.680  0.074  0.285 87.727  0.046  2.215   8.9082e-02
   4_occ:   8.680  0.074  0.285 87.727  0.046  2.215   8.9082e-02
   5_bss:   8.680  0.074  0.285 87.727  0.046  2.215   8.9082e-02
   5_xyz:   7.052  0.054  0.251 82.065  0.049  2.233   5.6153e-02
   5_adp:   7.052  0.054  0.251 82.065  0.049  2.233   5.6153e-02
   5_occ:   7.052  0.054  0.251 82.065  0.049  2.233   5.6153e-02
   5_bss:   7.052  0.054  0.251 82.065  0.049  2.233   5.6153e-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:  88.85   0.00  18.22  78.36   0.00  17.24  88.85   0.00  23.54
   1_occ:  88.85   0.00  18.22  78.36   0.00  17.24  88.85   0.00  23.54
   2_bss:  88.85   0.00  18.22  78.36   0.00  17.24  88.85   0.00  23.54
   2_xyz:  88.85   0.00  18.22  78.36   0.00  17.24  88.85   0.00  23.54
   2_adp:  98.36   0.00  16.70  98.36   0.00  15.37  82.63   0.00  23.95
   2_occ:  98.36   0.00  16.70  98.36   0.00  15.37  82.63   0.00  23.95
   3_bss:  98.36   0.00  16.70  98.36   0.00  15.37  82.63   0.00  23.95
   3_xyz:  98.36   0.00  16.70  98.36   0.00  15.37  82.63   0.00  23.95
   3_adp:  83.27   0.00  17.04  82.13   0.00  14.71  83.27   0.00  29.73
   3_occ:  83.27   0.00  17.04  82.13   0.00  14.71  83.27   0.00  29.73
   4_bss:  83.27   0.00  17.04  82.13   0.00  14.71  83.27   0.00  29.73
   4_xyz:  83.27   0.00  17.04  82.13   0.00  14.71  83.27   0.00  29.73
   4_adp:  80.73   0.00  16.56  80.73   0.00  12.48  75.31   0.00  38.76
   4_occ:  80.73   0.00  16.56  80.73   0.00  12.48  75.31   0.00  38.76
   5_bss:  80.73   0.00  16.56  80.73   0.00  12.48  75.31   0.00  38.76
   5_xyz:  80.73   0.00  16.56  80.73   0.00  12.48  75.31   0.00  38.76
   5_adp:  87.33   0.00  16.20  87.33   0.00  11.37  80.23   2.62  42.51
   5_occ:  87.33   0.00  16.20  87.33   0.00  11.37  80.23   2.62  42.51
   5_bss:  88.10   0.77  16.97  88.10   0.77  12.14  81.00   3.39  43.28
------------------------------------------------------------------------
 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:    1.354    0.022    0.420
   1_adp:    1.354    0.022    0.420
   1_occ:    1.354    0.022    0.420
   2_bss:    1.354    0.022    0.420
   2_xyz:    1.793    0.021    0.624
   2_adp:    1.793    0.021    0.624
   2_occ:    1.793    0.021    0.624
   3_bss:    1.793    0.021    0.624
   3_xyz:    1.902    0.077    0.777
   3_adp:    1.902    0.077    0.777
   3_occ:    1.902    0.077    0.777
   4_bss:    1.902    0.077    0.777
   4_xyz:    1.995    0.036    0.910
   4_adp:    1.995    0.036    0.910
   4_occ:    1.995    0.036    0.910
   5_bss:    1.995    0.036    0.910
   5_xyz:    2.097    0.047    0.984
   5_adp:    2.097    0.047    0.984
   5_occ:    2.097    0.047    0.984
   5_bss:    2.097    0.047    0.984
------------------------------------------------------------------------

CPU time actual refinement: 355.87


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/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_1098/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1098/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 355.71 
  Macro-tasks:
    bulk solvent and scale       = 43.98  
    individual site refinement   = 171.69 
    weights calculation          = 33.59  
    collect and process          = 6.22   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 255.62 
  Micro-tasks:
    mask                            = 3.30   
    f_calc                          = 109.75 
    alpha_beta                      = 8.54   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 124.06 
    fmodel                         = 6.71   
    r_factors                      = 0.30   
    phase_errors                   = 9.12   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 263.18 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.936 micro seconds
Total CPU time: 6.16 minutes
from_scatterers_fft:    583 calls, 109.38 s
gradients_fft:          529 calls, 109.79 s

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

# Date 2008-01-16 Time 03:11:43 PST -0800 (1200481903.65 s)
Start R-work = 0.5249, R-free = 0.5181 (no bulk solvent and anisotropic scale)
Final R-work = 0.1830, R-free = 0.2476 (no bulk solvent and anisotropic scale)

Start R-work = 0.5182, R-free = 0.5080
Final R-work = 0.1684, R-free = 0.2315