# Date 2008-01-16 Time 02:42:54 PST -0800 (1200480174.34 s)
#phil __OFF__

Command line arguments: "../944.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 13696
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 944

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.6339, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.6339, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1841 2.02058
Completeness in resolution range: 0.972786
Completeness with d_max=infinity: 0.969704

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1841
                             d_min =   2.0206

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.6339, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1841 2.02058
Completeness in resolution range: 0.972786
Completeness with d_max=infinity: 0.969704

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1845 -  4.3229 [2117/2141]  1903   214  10.1%
  bin  2:  4.3229 -  3.4444 [2037/2056]  1836   201   9.9%
  bin  3:  3.4444 -  3.0128 [2007/2026]  1808   199   9.9%
  bin  4:  3.0128 -  2.7391 [1980/2010]  1776   204  10.3%
  bin  5:  2.7391 -  2.5438 [1981/2000]  1786   195   9.8%
  bin  6:  2.5438 -  2.3944 [1962/1987]  1766   196  10.0%
  bin  7:  2.3944 -  2.2749 [1955/1983]  1761   194   9.9%
  bin  8:  2.2749 -  2.1762 [1947/1983]  1751   196  10.1%
  bin  9:  2.1762 -  2.0926 [1929/1971]  1735   194  10.1%
  bin 10:  2.0926 -  2.0206 [1674/1980]  1508   166   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 15
        2.42 -     3.04: 2143
        3.04 -     3.66: 4572
        3.66 -     4.28: 8801
        4.28 -     4.90: 12158
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.856 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.905 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  2.033 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  2.033 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 27684 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_944/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/model_refine_001.geo

CPU time processing inputs: 9.11


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 47.63395 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4927   r_free= 0.4835   ksol= 0.00   Bsol= 0.00   scale= 0.770    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.289453                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1845 -  4.8212 0.99   1380  153 0.3983 0.3766      6.6012       6.533|
|  2:  4.8212 -  3.8472 0.99   1311  149 0.4153 0.4595      6.8152      6.9511|
|  3:  3.8472 -  3.3669 0.99   1306  145 0.4608 0.4377      6.7161      6.6698|
|  4:  3.3669 -  3.0618 0.99   1288  136 0.4848 0.4226      6.5596      6.4598|
|  5:  3.0618 -  2.8439 0.99   1269  144 0.5164 0.4947      6.3902      6.4064|
|  6:  2.8439 -  2.6772 0.99   1276  144 0.5181 0.5546         6.3      6.2154|
|  7:  2.6772 -  2.5438 0.99   1279  142 0.5269 0.4725      6.2498      6.1694|
|  8:  2.5438 -  2.4335 0.98   1260  137 0.5248 0.4460      6.1954      6.1735|
|  9:  2.4335 -  2.3402 0.98   1252  143 0.5270 0.6310      6.1239       6.179|
| 10:  2.3402 -  2.2597 0.99   1265  136 0.5509 0.5172      6.1371      6.1331|
| 11:  2.2597 -  2.1892 0.98   1258  142 0.5255 0.5239      6.0393      6.0866|
| 12:  2.1892 -  2.1268 0.97   1232  139 0.5497 0.5205      5.9934      6.0423|
| 13:  2.1268 -  2.0710 1.00   1257  137 0.5388 0.5122      5.9027      5.8504|
| 14:  2.0710 -  2.0206 0.78    997  112 0.5581 0.5584       5.857      5.7866|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1845 -  4.8212  1380   153  0.70  34.60   0.78     0.72      71295.91|
|  2:  4.8212 -  3.8472  1311   149  0.69  35.78   0.86     0.74     110152.06|
|  3:  3.8472 -  3.3669  1306   145  0.59  44.38   0.80     0.68     116508.14|
|  4:  3.3669 -  3.0618  1288   136  0.50  51.61   0.78     0.58     101608.43|
|  5:  3.0618 -  2.8439  1269   144  0.43  57.76   0.72     0.49      80792.49|
|  6:  2.8439 -  2.6772  1276   144  0.40  59.92   0.70     0.45      71501.03|
|  7:  2.6772 -  2.5438  1279   142  0.37  62.07   0.71     0.42      65534.46|
|  8:  2.5438 -  2.4335  1260   137  0.35  63.84   0.73     0.40      60736.68|
|  9:  2.4335 -  2.3402  1252   143  0.30  67.33   0.69     0.35      58857.68|
| 10:  2.3402 -  2.2597  1265   136  0.29  68.64   0.70     0.33      54701.80|
| 11:  2.2597 -  2.1892  1258   142  0.28  69.08   0.74     0.33      50568.55|
| 12:  2.1892 -  2.1268  1232   139  0.28  68.86   0.72     0.34      45194.42|
| 13:  2.1268 -  2.0710  1257   137  0.23  72.61   0.71     0.27      39765.15|
| 14:  2.0710 -  2.0206   997   112  0.12  81.01   0.68     0.13      35138.90|
|alpha:            min =        0.13 max =            0.74 mean =         0.45|
|beta:             min =    35138.90 max =       116508.14 mean =     69605.07|
|figures of merit: min =        0.00 max =            1.00 mean =         0.40|
|phase err.(work): min =        0.00 max =           89.99 mean =        59.19|
|phase err.(test): min =        0.00 max =           89.87 mean =        59.28|
|-----------------------------------------------------------------------------|

============================== 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 = 16.042300             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.985   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.633861              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.307   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       26 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      161 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      670 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1473 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2565 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3811 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4970 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6433 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7611 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.636 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.093    4.900  1.196 |       1.691 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.00   min = 0.30   number of occupancies < 0.1 = 0      |
|-----------------------------------------------------------------------------|

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4978   r_free= 0.4866   ksol= 0.00   Bsol= 0.00   scale= 0.742    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.290568                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4857   r_free= 0.4736   ksol= 0.30   Bsol= 20.00   scale= 0.968   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,9.36,10.59,0.00,0.00,0.00); trace/3= 8.85                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.283713                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.251367             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.894   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.419802              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.336   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4857      final r-factor (work) = 0.4061          |
| start r-factor (free) = 0.4736      final r-factor (free) = 0.4284          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 99.4568 = 14.25 * 0.50 * 6.2900 + 1.00 * 54.6360                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.3799 = 14.25 * 0.50 * 6.2070 + 1.00 * 0.1507                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4061      final r-factor (work) = 0.3638          |
| start r-factor (free) = 0.4284      final r-factor (free) = 0.4140          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.8272 = 1.42 * 1.00 * 6.2070 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.7259 = 1.42 * 1.00 * 6.1304 + 1.00 * 0.0219                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    117.56  14.62    None  None   None       |
|    all(noH): 2823   0      0.00    117.56  14.62    None  None   None       |
|    Sol.    : 438    0      0.00    117.56  28.45    None  None   None       |
|    Mac.    : 2385   0      0.00    77.59   12.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.756: 1504   |   5:    58.780 -  70.536:   25        |
|      1:    11.756 -  23.512:  761   |   6:    70.536 -  82.292:    9        |
|      2:    23.512 -  35.268:  332   |   7:    82.292 -  94.048:    3        |
|      3:    35.268 -  47.024:  121   |   8:    94.048 - 105.803:    2        |
|      4:    47.024 -  58.780:   65   |   9:   105.803 - 117.559:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3638 r_free = 0.4140             target_work(ml) = 6.113         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3631 r_free = 0.4138             target_work(ml) = 6.112         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3631   r_free= 0.4138   ksol= 0.30   Bsol= 20.00   scale= 1.088   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,9.36,10.59,0.00,0.00,0.00); trace/3= 8.85                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.111966                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3610   r_free= 0.4093   ksol= 0.32   Bsol= 50.00   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.75,6.23,7.07,0.00,0.00,0.00); trace/3= 5.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.113512                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.361314             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.564   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.550733              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.736  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3610      final r-factor (work) = 0.2588          |
| start r-factor (free) = 0.4093      final r-factor (free) = 0.3143          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.0607 = 13.36 * 0.50 * 6.1236 + 1.00 * 0.1507                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.0785 = 13.36 * 0.50 * 5.9825 + 1.00 * 0.1118                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2588      final r-factor (work) = 0.2270          |
| start r-factor (free) = 0.3143      final r-factor (free) = 0.2815          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3185 = 0.55 * 1.00 * 5.9825 + 1.00 * 0.0238                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2079 = 0.55 * 1.00 * 5.7856 + 1.00 * 0.0216                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    116.68  13.45    None  None   None       |
|    all(noH): 2823   0      0.00    116.68  13.45    None  None   None       |
|    Sol.    : 438    0      0.00    116.68  34.14    None  None   None       |
|    Mac.    : 2385   0      0.00    68.05   9.65     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.668: 1779   |   5:    58.341 -  70.009:   27        |
|      1:    11.668 -  23.336:  570   |   6:    70.009 -  81.677:    7        |
|      2:    23.336 -  35.005:  222   |   7:    81.677 -  93.345:    2        |
|      3:    35.005 -  46.673:  130   |   8:    93.345 - 105.013:    0        |
|      4:    46.673 -  58.341:   85   |   9:   105.013 - 116.682:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2270 r_free = 0.2815             target_work(ml) = 5.739         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2267 r_free = 0.2818             target_work(ml) = 5.739         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2267   r_free= 0.2818   ksol= 0.32   Bsol= 50.00   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.75,6.23,7.07,0.00,0.00,0.00); trace/3= 5.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.738870                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2241   r_free= 0.2796   ksol= 0.34   Bsol= 77.53   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.11,3.36,4.20,0.00,0.00,0.00); trace/3= 3.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.738863                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.875343              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.811  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.283692              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.538   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2241      final r-factor (work) = 0.1694          |
| start r-factor (free) = 0.2796      final r-factor (free) = 0.2123          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.3395 = 3.88 * 0.50 * 5.7944 + 1.00 * 0.1118                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9922 = 3.88 * 0.50 * 5.6333 + 1.00 * 0.0766                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1694      final r-factor (work) = 0.1623          |
| start r-factor (free) = 0.2123      final r-factor (free) = 0.2052          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6130 = 0.28 * 1.00 * 5.6333 + 1.00 * 0.0149                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5933 = 0.28 * 1.00 * 5.4597 + 1.00 * 0.0444                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    116.28  13.40    None  None   None       |
|    all(noH): 2823   0      0.00    116.28  13.40    None  None   None       |
|    Sol.    : 438    0      1.05    116.28  34.63    None  None   None       |
|    Mac.    : 2385   0      0.00    67.94   9.50     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.628: 1809   |   5:    58.138 -  69.766:   31        |
|      1:    11.628 -  23.255:  538   |   6:    69.766 -  81.394:    7        |
|      2:    23.255 -  34.883:  215   |   7:    81.394 -  93.021:    2        |
|      3:    34.883 -  46.511:  135   |   8:    93.021 - 104.649:    0        |
|      4:    46.511 -  58.138:   85   |   9:   104.649 - 116.277:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1623 r_free = 0.2052             target_work(ml) = 5.445         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1621 r_free = 0.2052             target_work(ml) = 5.444         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1621   r_free= 0.2052   ksol= 0.34   Bsol= 77.53   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.11,3.36,4.20,0.00,0.00,0.00); trace/3= 3.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.444364                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1619   r_free= 0.2057   ksol= 0.33   Bsol= 68.42   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.50,2.40,3.38,0.00,0.00,0.00); trace/3= 2.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.445361                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.907978              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.190  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.037095              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.817   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1619      final r-factor (work) = 0.1405          |
| start r-factor (free) = 0.2057      final r-factor (free) = 0.1875          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.0163 = 2.91 * 0.50 * 5.4603 + 1.00 * 0.0772                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.9056 = 2.91 * 0.50 * 5.3843 + 1.00 * 0.0769                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1405      final r-factor (work) = 0.1296          |
| start r-factor (free) = 0.1875      final r-factor (free) = 0.1806          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.9895 = 2.04 * 1.00 * 5.3843 + 1.00 * 0.0212                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8343 = 2.04 * 1.00 * 5.2974 + 1.00 * 0.0430                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.38  14.00    None  None   None       |
|    all(noH): 2823   0      0.00    105.38  14.00    None  None   None       |
|    Sol.    : 438    0      1.23    105.38  39.98    None  None   None       |
|    Mac.    : 2385   0      0.00    85.17   9.22     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.538: 1760   |   5:    52.691 -  63.229:   73        |
|      1:    10.538 -  21.076:  547   |   6:    63.229 -  73.767:   48        |
|      2:    21.076 -  31.615:  152   |   7:    73.767 -  84.305:   17        |
|      3:    31.615 -  42.153:  115   |   8:    84.305 -  94.844:    2        |
|      4:    42.153 -  52.691:  107   |   9:    94.844 - 105.382:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1296 r_free = 0.1806             target_work(ml) = 5.277         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1295 r_free = 0.1806             target_work(ml) = 5.276         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1295   r_free= 0.1806   ksol= 0.33   Bsol= 68.42   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.50,2.40,3.38,0.00,0.00,0.00); trace/3= 2.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.276492                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1296   r_free= 0.1807   ksol= 0.32   Bsol= 68.42   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.58,2.22,3.37,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.277118                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.096745              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 121.576  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.032716              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.767   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1296      final r-factor (work) = 0.1258          |
| start r-factor (free) = 0.1807      final r-factor (free) = 0.1758          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.6300 = 2.10 * 0.50 * 5.2969 + 1.00 * 0.0769                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.5848 = 2.10 * 0.50 * 5.2643 + 1.00 * 0.0658                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1258      final r-factor (work) = 0.1246          |
| start r-factor (free) = 0.1758      final r-factor (free) = 0.1755          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.7190 = 2.03 * 1.00 * 5.2643 + 1.00 * 0.0181                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.6763 = 2.03 * 1.00 * 5.2442 + 1.00 * 0.0165                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.72  13.82    None  None   None       |
|    all(noH): 2823   0      0.00    105.72  13.82    None  None   None       |
|    Sol.    : 438    0      1.17    105.72  40.21    None  None   None       |
|    Mac.    : 2385   0      0.00    91.02   8.97     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.572: 1791   |   5:    52.858 -  63.429:   66        |
|      1:    10.572 -  21.143:  517   |   6:    63.429 -  74.001:   42        |
|      2:    21.143 -  31.715:  152   |   7:    74.001 -  84.572:   26        |
|      3:    31.715 -  42.286:  122   |   8:    84.572 -  95.144:    4        |
|      4:    42.286 -  52.858:  101   |   9:    95.144 - 105.715:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1246 r_free = 0.1755             target_work(ml) = 5.243         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1246 r_free = 0.1755             target_work(ml) = 5.243         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1246   r_free= 0.1755   ksol= 0.32   Bsol= 68.42   scale= 0.982   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.58,2.22,3.37,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.243182                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1845 -  4.8212 0.99   1380  153 0.1029 0.1348      5.4223       5.551|
|  2:  4.8212 -  3.8472 0.99   1311  149 0.0859 0.1106      5.4486      5.6548|
|  3:  3.8472 -  3.3669 0.99   1306  145 0.1118 0.1530      5.5281      5.8797|
|  4:  3.3669 -  3.0618 0.99   1288  136 0.1294 0.1726       5.518      5.6962|
|  5:  3.0618 -  2.8439 0.99   1269  144 0.1553 0.1900      5.4709      5.6256|
|  6:  2.8439 -  2.6772 0.99   1276  144 0.1372 0.2336      5.3417      5.6555|
|  7:  2.6772 -  2.5438 0.99   1279  142 0.1460 0.1869      5.2963      5.4544|
|  8:  2.5438 -  2.4335 0.98   1260  137 0.1368 0.1877      5.2151      5.4608|
|  9:  2.4335 -  2.3402 0.98   1252  143 0.1343 0.2162      5.1519      5.4356|
| 10:  2.3402 -  2.2597 0.99   1265  136 0.1318 0.1922      5.1075      5.3189|
| 11:  2.2597 -  2.1892 0.98   1258  142 0.1313 0.1983      5.0645      5.3184|
| 12:  2.1892 -  2.1268 0.97   1232  139 0.1320 0.1897      5.0061       5.338|
| 13:  2.1268 -  2.0710 1.00   1257  137 0.1269 0.1924      4.9076      5.1432|
| 14:  2.0710 -  2.0206 0.78    997  112 0.1203 0.1945      4.7767      5.0761|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1845 -  4.8212  1380   153  0.94   9.60   0.96     0.93       7968.33|
|  2:  4.8212 -  3.8472  1311   149  0.95   8.25   1.00     0.98       9327.13|
|  3:  3.8472 -  3.3669  1306   145  0.93  11.58   1.02     1.01      11217.39|
|  4:  3.3669 -  3.0618  1288   136  0.91  14.45   1.00     0.97      11455.64|
|  5:  3.0618 -  2.8439  1269   144  0.88  18.38   0.99     0.97      10944.83|
|  6:  2.8439 -  2.6772  1276   144  0.88  18.47   0.97     0.93       9323.89|
|  7:  2.6772 -  2.5438  1279   142  0.88  18.38   0.98     0.94       8231.74|
|  8:  2.5438 -  2.4335  1260   137  0.89  17.46   0.97     0.94       6979.62|
|  9:  2.4335 -  2.3402  1252   143  0.89  17.93   0.98     0.94       6419.63|
| 10:  2.3402 -  2.2597  1265   136  0.88  18.44   0.97     0.92       5795.16|
| 11:  2.2597 -  2.1892  1258   142  0.88  18.36   0.97     0.91       5551.72|
| 12:  2.1892 -  2.1268  1232   139  0.89  18.05   0.98     0.96       5093.37|
| 13:  2.1268 -  2.0710  1257   137  0.89  17.77   0.96     0.93       4200.26|
| 14:  2.0710 -  2.0206   997   112  0.90  16.43   0.93     0.89       3097.13|
|alpha:            min =        0.89 max =            1.01 mean =         0.94|
|beta:             min =     3097.13 max =        11455.64 mean =      7642.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.97 mean =        15.88|
|phase err.(test): min =        0.00 max =           89.54 mean =        15.25|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1752   ksol= 0.32   Bsol= 71.09   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,-0.22,0.97,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.243282                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1752   ksol= 0.32   Bsol= 71.09   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,-0.22,0.97,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.243282                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1845 -  4.8212 0.99   1380  153 0.1029 0.1349      5.4233      5.5525|
|  2:  4.8212 -  3.8472 0.99   1311  149 0.0860 0.1106      5.4494       5.655|
|  3:  3.8472 -  3.3669 0.99   1306  145 0.1118 0.1531      5.5285      5.8803|
|  4:  3.3669 -  3.0618 0.99   1288  136 0.1294 0.1726       5.518      5.6965|
|  5:  3.0618 -  2.8439 0.99   1269  144 0.1553 0.1898      5.4707      5.6251|
|  6:  2.8439 -  2.6772 0.99   1276  144 0.1371 0.2334      5.3414      5.6551|
|  7:  2.6772 -  2.5438 0.99   1279  142 0.1460 0.1870      5.2963      5.4547|
|  8:  2.5438 -  2.4335 0.98   1260  137 0.1368 0.1877      5.2153      5.4608|
|  9:  2.4335 -  2.3402 0.98   1252  143 0.1342 0.2162      5.1519      5.4357|
| 10:  2.3402 -  2.2597 0.99   1265  136 0.1318 0.1923      5.1075      5.3189|
| 11:  2.2597 -  2.1892 0.98   1258  142 0.1312 0.1982      5.0644      5.3178|
| 12:  2.1892 -  2.1268 0.97   1232  139 0.1320 0.1894       5.006      5.3374|
| 13:  2.1268 -  2.0710 1.00   1257  137 0.1269 0.1924      4.9073      5.1432|
| 14:  2.0710 -  2.0206 0.78    997  112 0.1203 0.1942      4.7765      5.0754|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1845 -  4.8212  1380   153  0.94   9.62   0.96     0.93       7991.59|
|  2:  4.8212 -  3.8472  1311   149  0.95   8.26   1.00     0.98       9343.86|
|  3:  3.8472 -  3.3669  1306   145  0.93  11.59   1.02     1.02      11228.65|
|  4:  3.3669 -  3.0618  1288   136  0.91  14.46   1.00     0.98      11455.01|
|  5:  3.0618 -  2.8439  1269   144  0.88  18.37   1.00     0.98      10939.06|
|  6:  2.8439 -  2.6772  1276   144  0.88  18.47   0.98     0.94       9318.84|
|  7:  2.6772 -  2.5438  1279   142  0.88  18.38   0.99     0.95       8231.63|
|  8:  2.5438 -  2.4335  1260   137  0.89  17.46   0.98     0.95       6980.30|
|  9:  2.4335 -  2.3402  1252   143  0.89  17.94   1.00     0.95       6423.77|
| 10:  2.3402 -  2.2597  1265   136  0.88  18.44   0.99     0.93       5793.22|
| 11:  2.2597 -  2.1892  1258   142  0.88  18.36   0.98     0.93       5549.63|
| 12:  2.1892 -  2.1268  1232   139  0.89  18.04   0.99     0.97       5090.88|
| 13:  2.1268 -  2.0710  1257   137  0.89  17.76   0.97     0.94       4196.63|
| 14:  2.0710 -  2.0206   997   112  0.90  16.41   0.95     0.90       3093.14|
|alpha:            min =        0.90 max =            1.02 mean =         0.95|
|beta:             min =     3093.14 max =        11455.01 mean =      7644.71|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.97 mean =        15.88|
|phase err.(test): min =        0.00 max =           89.54 mean =        15.25|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.410)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.67    108.38  16.48    None  None   None       |
|    all(noH): 2823   0      2.67    108.38  16.48    None  None   None       |
|    Sol.    : 438    0      3.84    108.38  42.88    None  None   None       |
|    Mac.    : 2385   0      2.67    93.69   11.64    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     2.667 -  13.239: 1791   |   5:    55.525 -  66.096:   66        |
|      1:    13.239 -  23.810:  517   |   6:    66.096 -  76.668:   42        |
|      2:    23.810 -  34.382:  152   |   7:    76.668 -  87.239:   26        |
|      3:    34.382 -  44.953:  122   |   8:    87.239 -  97.811:    4        |
|      4:    44.953 -  55.525:  101   |   9:    97.811 - 108.382:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 355         
Filter by distance & map next to the model:
   mapped sites are within: 0.284 - 5.735
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 348 from: 355
   mapped sites are within: 0.712 - 5.735

peak=    9.702 closest distance to " CB  VAL A 230 " =    1.440
peak=    6.217 closest distance to " O   HOH Z 210 " =    1.276
peak=    5.795 closest distance to " CG  LEU A   5 " =    1.183
peak=    5.609 closest distance to " NH2 ARG A  56 " =    2.249
peak=    5.550 closest distance to " CB  GLN A 223 " =    1.449
peak=    5.198 closest distance to " CG  PRO A 198 " =    1.316
peak=    5.103 closest distance to " CG  LEU A 228 " =    1.279
peak=    5.097 closest distance to " CG  PRO A 280 " =    0.921
peak=    5.066 closest distance to " CB  VAL A 296 " =    1.079
peak=    4.958 closest distance to " CG2 VAL A 296 " =    1.051
peak=    4.916 closest distance to " CB  SER A  63 " =    1.283
peak=    4.891 closest distance to " CG1 VAL A 296 " =    1.196
peak=    4.841 closest distance to " CG  PRO A  54 " =    1.394
peak=    4.770 closest distance to " O   HOH Z 232 " =    2.186
peak=    4.724 closest distance to " CZ  PHE A 218 " =    1.120
peak=    4.653 closest distance to " O   HOH Z 425 " =    1.637
peak=    4.581 closest distance to " CA  VAL A 230 " =    1.183
peak=    4.574 closest distance to " CA  TYR A  30 " =    0.936
peak=    4.566 closest distance to " CD2 LEU A   5 " =    1.077
peak=    4.518 closest distance to " CB  PRO A  54 " =    0.946
peak=    4.484 closest distance to " O   HOH Z 128 " =    1.466
peak=    4.478 closest distance to " O   HOH Z 126 " =    1.652
peak=    4.407 closest distance to " O   HOH Z 411 " =    3.965
peak=    4.366 closest distance to " CB  GLN A 183 " =    1.270
peak=    4.319 closest distance to " CB  ARG A 275 " =    0.968
peak=    4.305 closest distance to " O   HOH Z  49 " =    1.422
peak=    4.300 closest distance to " CB  GLU A 128 " =    1.133
peak=    4.294 closest distance to " O   HOH Z 369 " =    2.113
peak=    4.265 closest distance to " O   PRO A 198 " =    1.579
peak=    4.261 closest distance to " CB  VAL A 202 " =    1.576
peak=    4.251 closest distance to " CB  ARG A 190 " =    1.655
peak=    4.240 closest distance to " O   HOH Z 359 " =    1.746
peak=    4.233 closest distance to " CH2 TRP A 266 " =    1.187
peak=    4.232 closest distance to " O   HOH Z 214 " =    1.386
peak=    4.218 closest distance to " CA  ALA A  51 " =    1.017
peak=    4.210 closest distance to " CG  PRO A 213 " =    1.234
peak=    4.196 closest distance to " O   HOH Z 248 " =    1.547
peak=    4.170 closest distance to " NE2 GLN A  11 " =    1.068
peak=    4.165 closest distance to " CD2 LEU A 228 " =    1.195
peak=    4.144 closest distance to " CG  PRO A 243 " =    1.176
peak=    4.138 closest distance to " CB  TRP A 266 " =    1.069
peak=    4.120 closest distance to " O   SER A  87 " =    2.331
peak=    4.106 closest distance to " O   HOH Z 234 " =    3.656
peak=    4.090 closest distance to " CA  ARG A 195 " =    1.194
peak=    4.090 closest distance to " CD  LYS A 166 " =    1.499
peak=    4.079 closest distance to " CB  ASP A 124 " =    0.771
peak=    4.071 closest distance to " O   HOH Z 365 " =    2.483
peak=    4.067 closest distance to " O   HOH Z  56 " =    1.872
peak=    4.031 closest distance to " O   HOH Z 188 " =    3.159
peak=    4.028 closest distance to " CB  TYR A 169 " =    0.744
peak=    4.023 closest distance to " O   HOH Z 130 " =    2.521
peak=    4.019 closest distance to " O   HOH Z  48 " =    1.834
peak=    4.002 closest distance to " O   HOH Z 427 " =    3.076
peak=    3.995 closest distance to " O   HOH Z   4 " =    1.719
peak=    3.987 closest distance to " O   HOH Z 131 " =    2.328
peak=    3.981 closest distance to " CB  GLN A  89 " =    1.191
peak=    3.972 closest distance to " CB  GLU A 277 " =    3.800
peak=    3.921 closest distance to " CB  ASN A 142 " =    1.194
peak=    3.920 closest distance to " CB  ARG A  79 " =    1.447
peak=    3.915 closest distance to " CA  ALA A 295 " =    1.084
peak=    3.913 closest distance to " CA  ILE A 106 " =    0.794
peak=    3.911 closest distance to " CD1 LEU A  96 " =    0.826
peak=    3.908 closest distance to " O   HOH Z 393 " =    3.709
peak=    3.905 closest distance to " O   HOH Z  43 " =    2.031
peak=    3.896 closest distance to " O   HOH Z 265 " =    1.960
peak=    3.877 closest distance to " O   ALA A 165 " =    1.391
peak=    3.875 closest distance to " O   HOH Z 247 " =    1.532
peak=    3.874 closest distance to " O   ASP A 124 " =    1.192
peak=    3.867 closest distance to " CA  ALA A 160 " =    0.979
peak=    3.866 closest distance to " O   HOH Z 316 " =    3.214
peak=    3.860 closest distance to " CE  LYS A  76 " =    0.844
peak=    3.856 closest distance to " O   HOH Z 102 " =    1.339
peak=    3.849 closest distance to " O   HOH Z 146 " =    1.663
peak=    3.849 closest distance to " CA  ALA A  21 " =    1.234
peak=    3.843 closest distance to " O   HOH Z 142 " =    1.675
peak=    3.840 closest distance to " CZ3 TRP A  85 " =    0.847
peak=    3.839 closest distance to " O   HOH Z 431 " =    1.097
peak=    3.838 closest distance to " CB  TRP A 179 " =    1.427
peak=    3.828 closest distance to " CB  ASN A  39 " =    0.876
peak=    3.822 closest distance to " N   SER A 164 " =    0.970
peak=    3.813 closest distance to " NH1AARG A 145 " =    1.192
peak=    3.798 closest distance to " CB AVAL A  41 " =    1.182
peak=    3.786 closest distance to " O   HOH Z 403 " =    1.675
peak=    3.762 closest distance to " O   HOH Z 280 " =    2.935
peak=    3.757 closest distance to " CA  MET A 105 " =    1.012
peak=    3.757 closest distance to " CB  ASP A 140 " =    0.995
peak=    3.755 closest distance to " CG  MET A 185 " =    1.323
peak=    3.752 closest distance to " ND2 ASN A 187 " =    1.607
peak=    3.750 closest distance to " CD2 TRP A 179 " =    1.322
peak=    3.740 closest distance to " OG BSER A 164 " =    2.151
peak=    3.736 closest distance to " CG2 ILE A 234 " =    1.012
peak=    3.726 closest distance to " O   HOH Z 287 " =    1.847
peak=    3.726 closest distance to " O   HOH Z 261 " =    2.122
peak=    3.726 closest distance to " OD1 ASN A  69 " =    2.471
peak=    3.725 closest distance to " CB  LEU A  83 " =    0.784
peak=    3.722 closest distance to " CG1 VAL A 153 " =    1.015
peak=    3.721 closest distance to " O   HOH Z 361 " =    3.365
peak=    3.712 closest distance to " O   HOH Z 214 " =    2.725
peak=    3.712 closest distance to " NE2 GLN A  77 " =    3.362
peak=    3.708 closest distance to " O   HOH Z  63 " =    1.756
peak=    3.706 closest distance to " CB  ASN A 148 " =    1.308
peak=    3.706 closest distance to " CA  SER A  87 " =    0.993
peak=    3.705 closest distance to " O   HOH Z 346 " =    1.566
peak=    3.696 closest distance to " CD  ARG A 269 " =    0.937
peak=    3.691 closest distance to " CD  ARG A 159 " =    0.779
peak=    3.691 closest distance to " NZ  LYS A  48 " =    1.356
peak=    3.690 closest distance to " O   HOH Z  80 " =    1.915
peak=    3.687 closest distance to " CD1 LEU A 300 " =    1.153
peak=    3.678 closest distance to " O   HOH Z 130 " =    1.126
peak=    3.674 closest distance to " CD1AILE A 234 " =    0.918
peak=    3.670 closest distance to " O   HOH Z 261 " =    1.323
peak=    3.670 closest distance to " N   ASN A  39 " =    1.289
peak=    3.664 closest distance to " CA  GLY A 267 " =    0.826
peak=    3.660 closest distance to " O   HOH Z 423 " =    1.805
peak=    3.658 closest distance to " CE1 TYR A 186 " =    1.233
peak=    3.657 closest distance to " O   HOH Z 422 " =    2.673
peak=    3.657 closest distance to " CB  MET A  40 " =    0.805
peak=    3.656 closest distance to " CB  VAL A 265 " =    1.260
peak=    3.651 closest distance to " O   ASP A 200 " =    1.680
peak=    3.649 closest distance to " O   HOH Z 285 " =    2.261
peak=    3.648 closest distance to " CG  GLU A  37 " =    0.926
peak=    3.645 closest distance to " O   HOH Z 303 " =    2.329
peak=    3.644 closest distance to " O   HOH Z 402 " =    1.457
peak=    3.642 closest distance to " CD1 LEU A   5 " =    1.359
peak=    3.635 closest distance to " CG AARG A 275 " =    1.224
peak=    3.634 closest distance to " O   HOH Z 199 " =    1.640
peak=    3.632 closest distance to " CA  TYR A 116 " =    1.392
peak=    3.625 closest distance to " O   HOH Z 433 " =    1.603
peak=    3.624 closest distance to " CB  ALA A   9 " =    1.660
peak=    3.615 closest distance to " O   HOH Z  40 " =    1.729
peak=    3.614 closest distance to " CB  GLU A 152 " =    1.138
peak=    3.612 closest distance to " NH2 ARG A 156 " =    1.096
peak=    3.602 closest distance to " CA  ARG A  36 " =    1.100
peak=    3.596 closest distance to " O   HOH Z 113 " =    1.792
peak=    3.595 closest distance to " O   HOH Z 298 " =    1.894
peak=    3.594 closest distance to " O   HOH Z 154 " =    1.397
peak=    3.592 closest distance to " O   HOH Z 251 " =    1.486
peak=    3.592 closest distance to " O   HOH Z 184 " =    1.506
peak=    3.585 closest distance to " O   HOH Z 438 " =    2.939
peak=    3.577 closest distance to " O   HOH Z 203 " =    1.785
peak=    3.575 closest distance to " CG  LEU A 167 " =    1.098
peak=    3.571 closest distance to " O  BHOH Z 338 " =    2.287
peak=    3.564 closest distance to " CB  SER A   3 " =    1.468
peak=    3.561 closest distance to " O   HOH Z  19 " =    1.899
peak=    3.546 closest distance to " CA  GLU A 152 " =    0.895
peak=    3.544 closest distance to " ND2 ASN A 249 " =    1.859
peak=    3.543 closest distance to " O   PRO A 213 " =    1.388
peak=    3.534 closest distance to " CG2 THR A 221 " =    1.024
peak=    3.533 closest distance to " O   HOH Z 417 " =    2.989
peak=    3.531 closest distance to " CB  SER A 273 " =    0.982
peak=    3.530 closest distance to " CD ALYS A 290 " =    1.074
peak=    3.530 closest distance to " CZ  PHE A  38 " =    1.241
peak=    3.525 closest distance to " OE1 GLN A  88 " =    0.888
peak=    3.511 closest distance to " CG1 ILE A  49 " =    1.611
peak=    3.509 closest distance to " OE1 GLU A   2 " =    1.798
peak=    3.507 closest distance to " O   HOH Z  78 " =    1.697
peak=    3.504 closest distance to " O   HOH Z 420 " =    5.735
peak=    3.497 closest distance to " CG1 ILE A  33 " =    1.256
peak=    3.496 closest distance to " CA  ARG A 156 " =    1.175
peak=    3.495 closest distance to " OD2 ASP A 298 " =    3.850
peak=    3.495 closest distance to " CG  ARG A 138 " =    1.243
peak=    3.492 closest distance to " O   HOH Z 258 " =    2.020
peak=    3.484 closest distance to " CA  VAL A 125 " =    1.339
peak=    3.483 closest distance to " O   ASN A  74 " =    1.582
peak=    3.482 closest distance to " CB  GLU A  46 " =    0.955
peak=    3.478 closest distance to " O   HOH Z  44 " =    2.048
peak=    3.477 closest distance to " N   ALA A 256 " =    1.102
peak=    3.476 closest distance to " CD2 LEU A 297 " =    0.833
peak=    3.475 closest distance to " CG  PHE A 204 " =    0.839
peak=    3.474 closest distance to " O   THR A 220 " =    1.196
peak=    3.472 closest distance to " O   HOH Z 394 " =    1.426
peak=    3.471 closest distance to " CD1 ILE A 199 " =    0.959
peak=    3.466 closest distance to " NE2 HIS A 115 " =    1.056
peak=    3.460 closest distance to " CA  VAL A  41 " =    0.722
peak=    3.460 closest distance to " O   HOH Z 437 " =    1.521
peak=    3.449 closest distance to " O   HOH Z 134 " =    1.354
peak=    3.445 closest distance to " O   HOH Z   9 " =    2.003
peak=    3.443 closest distance to " CB  TRP A 150 " =    1.357
peak=    3.436 closest distance to " O   HOH Z 361 " =    3.716
peak=    3.433 closest distance to " CB  SER A  62 " =    0.863
peak=    3.429 closest distance to " CB  ASN A 285 " =    0.958
peak=    3.424 closest distance to " CB  GLN A  88 " =    1.249
peak=    3.421 closest distance to " OG  SER A 245 " =    1.575
peak=    3.418 closest distance to " O   HOH Z 125 " =    3.997
peak=    3.411 closest distance to " O   HOH Z 193 " =    2.119
peak=    3.411 closest distance to " O   HOH Z 313 " =    1.685
peak=    3.411 closest distance to " O   HOH Z 109 " =    2.687
peak=    3.409 closest distance to " O   HOH Z 391 " =    2.929
peak=    3.409 closest distance to " O   HOH Z 325 " =    2.365
peak=    3.397 closest distance to " CD  PRO A  54 " =    1.071
peak=    3.397 closest distance to " CA  ASP A 191 " =    0.938
peak=    3.393 closest distance to " O   HOH Z   3 " =    2.054
peak=    3.393 closest distance to " O   HOH Z 124 " =    1.840
peak=    3.392 closest distance to " O   HOH Z 126 " =    2.087
peak=    3.390 closest distance to " OD1 ASN A 217 " =    1.646
peak=    3.389 closest distance to " CA  ALA A 100 " =    0.982
peak=    3.388 closest distance to " CB  LEU A 143 " =    1.279
peak=    3.386 closest distance to " O   HOH Z 353 " =    2.633
peak=    3.380 closest distance to " CA  ASP A 140 " =    1.325
peak=    3.375 closest distance to " OG  SER A 276 " =    1.422
peak=    3.374 closest distance to " OG BSER A 134 " =    2.785
peak=    3.374 closest distance to " CA  ALA A 291 " =    0.864
peak=    3.373 closest distance to " O   HOH Z 327 " =    2.279
peak=    3.373 closest distance to " N   PHE A 130 " =    1.227
peak=    3.365 closest distance to " O   THR A 251 " =    1.174
peak=    3.362 closest distance to " CB  ALA A 248 " =    1.347
peak=    3.357 closest distance to " O   HOH Z 158 " =    3.067
peak=    3.355 closest distance to " CE3 TRP A  85 " =    1.124
peak=    3.354 closest distance to " O   THR A 182 " =    1.432
peak=    3.353 closest distance to " O   THR A 294 " =    1.539
peak=    3.347 closest distance to " C   ALA A 299 " =    0.880
peak=    3.347 closest distance to " O   HOH Z 313 " =    1.656
peak=    3.346 closest distance to " O   MET A 105 " =    1.772
peak=    3.345 closest distance to " CZ3 TRP A 274 " =    4.499
peak=    3.345 closest distance to " ND2 ASN A 249 " =    0.841
peak=    3.341 closest distance to " CB  LYS A 117 " =    1.205
peak=    3.340 closest distance to " O   HOH Z 174 " =    2.189
peak=    3.334 closest distance to " CA  ASP A 162 " =    1.022
peak=    3.332 closest distance to " CB  THR A  52 " =    0.869
peak=    3.332 closest distance to " O   HOH Z  63 " =    1.014
peak=    3.329 closest distance to " O  BHOH Z  74 " =    1.320
peak=    3.328 closest distance to " O   ALA A 158 " =    1.301
peak=    3.327 closest distance to " CZ  PHE A 192 " =    1.022
peak=    3.324 closest distance to " CB  ALA A 291 " =    1.201
peak=    3.318 closest distance to " CE3 TRP A 150 " =    1.100
peak=    3.317 closest distance to " OE1 GLN A  11 " =    1.902
peak=    3.310 closest distance to " O   HOH Z 406 " =    1.531
peak=    3.309 closest distance to " O   HOH Z 213 " =    1.653
peak=    3.309 closest distance to " CZ3 TRP A  92 " =    1.399
peak=    3.304 closest distance to " O   HOH Z  44 " =    2.683
peak=    3.303 closest distance to " O   HOH Z  99 " =    2.903
peak=    3.303 closest distance to " NH1 ARG A  14 " =    1.004
peak=    3.302 closest distance to " CA  LEU A 282 " =    1.118
peak=    3.300 closest distance to " O   HOH Z 368 " =    4.170
peak=    3.298 closest distance to " N   ALA A 292 " =    1.032
peak=    3.298 closest distance to " CB  SER A 210 " =    0.888
peak=    3.294 closest distance to " O   HOH Z 156 " =    2.586
peak=    3.292 closest distance to " NZ  LYS A 117 " =    3.127
peak=    3.292 closest distance to " CB  TYR A 247 " =    1.042
peak=    3.288 closest distance to " CB  ASN A 215 " =    1.272
peak=    3.287 closest distance to " O   HOH Z 371 " =    2.737
peak=    3.286 closest distance to " CB  PRO A 243 " =    1.177
peak=    3.282 closest distance to " O   HOH Z 337 " =    1.727
peak=    3.280 closest distance to " O   HOH Z 245 " =    1.347
peak=    3.279 closest distance to " OE1 GLN A  55 " =    1.348
peak=    3.278 closest distance to " CG  MET A 188 " =    0.776
peak=    3.274 closest distance to " CE2 TYR A  30 " =    0.712
peak=    3.272 closest distance to " O   HOH Z 301 " =    1.810
peak=    3.270 closest distance to " CB  PRO A  90 " =    1.242
peak=    3.269 closest distance to " O   HOH Z  76 " =    1.163
peak=    3.263 closest distance to " O   ASN A 209 " =    1.313
peak=    3.257 closest distance to " CA  ALA A 154 " =    1.034
peak=    3.255 closest distance to " CE1 HIS A 108 " =    1.141
peak=    3.255 closest distance to " N   TYR A 247 " =    1.257
peak=    3.254 closest distance to " N   VAL A 126 " =    1.600
peak=    3.252 closest distance to " O   HOH Z 139 " =    4.851
peak=    3.251 closest distance to " CB  ASN A 173 " =    1.123
peak=    3.251 closest distance to " CA  VAL A 112 " =    1.097
peak=    3.250 closest distance to " O   HOH Z  57 " =    1.385
peak=    3.250 closest distance to " O   HOH Z  48 " =    1.480
peak=    3.250 closest distance to " CG  GLN A  11 " =    1.349
peak=    3.246 closest distance to " O   HOH Z  68 " =    1.803
peak=    3.246 closest distance to " CD  LYS A 119 " =    1.763
peak=    3.245 closest distance to " O   HOH Z 106 " =    4.080
peak=    3.244 closest distance to " CG1 ILE A 120 " =    0.988
peak=    3.244 closest distance to " O   HOH Z 435 " =    2.029
peak=    3.240 closest distance to " O   HOH Z  88 " =    3.040
peak=    3.240 closest distance to " N   CYS A 260 " =    0.770
peak=    3.239 closest distance to " O   HOH Z 147 " =    1.674
peak=    3.236 closest distance to " O   HOH Z 176 " =    1.528
peak=    3.236 closest distance to " O   HOH Z 394 " =    1.645
peak=    3.234 closest distance to " CA  ASN A 127 " =    1.128
peak=    3.233 closest distance to " CB  ALA A 248 " =    1.141
peak=    3.232 closest distance to " CB  SER A 288 " =    1.446
peak=    3.228 closest distance to " CB  LEU A 300 " =    0.864
peak=    3.224 closest distance to " CA  ASN A 217 " =    1.239
peak=    3.224 closest distance to " CB  ALA A 242 " =    0.857
peak=    3.219 closest distance to " NE2 HIS A 207 " =    1.105
peak=    3.217 closest distance to " CA  ASP A 124 " =    0.777
peak=    3.216 closest distance to " CB  ALA A  43 " =    0.892
peak=    3.214 closest distance to " CB  GLU A  37 " =    0.883
peak=    3.213 closest distance to " O   HOH Z 227 " =    1.701
peak=    3.212 closest distance to " CG2AVAL A 121 " =    2.186
peak=    3.211 closest distance to " O   HOH Z 132 " =    2.796
peak=    3.210 closest distance to " CB  ALA A 104 " =    0.795
peak=    3.209 closest distance to " CB  THR A  31 " =    1.514
peak=    3.202 closest distance to " CG1 ILE A  20 " =    1.277
peak=    3.201 closest distance to " CB  THR A 235 " =    1.117
peak=    3.201 closest distance to " N   ILE A  33 " =    0.987
peak=    3.199 closest distance to " CA  THR A 264 " =    0.743
peak=    3.198 closest distance to " CH2 TRP A  70 " =    0.982
peak=    3.193 closest distance to " CB  LEU A 228 " =    1.238
peak=    3.190 closest distance to " O   ASN A 284 " =    1.836
peak=    3.190 closest distance to " O   HOH Z 299 " =    4.465
peak=    3.189 closest distance to " CA  GLY A 211 " =    1.357
peak=    3.188 closest distance to " CA  LYS A 117 " =    1.239
peak=    3.188 closest distance to " O   HOH Z 272 " =    1.954
peak=    3.187 closest distance to " CD  ARG A 195 " =    1.025
peak=    3.181 closest distance to " CG2 VAL A 257 " =    0.807
peak=    3.181 closest distance to " O   HOH Z 271 " =    2.494
peak=    3.178 closest distance to " CB  ASN A 110 " =    1.171
peak=    3.176 closest distance to " CB  ASN A 187 " =    1.149
peak=    3.172 closest distance to " CA  THR A 246 " =    1.050
peak=    3.172 closest distance to " OE1 GLU A 152 " =    0.871
peak=    3.170 closest distance to " O   HOH Z 163 " =    1.579
peak=    3.170 closest distance to " O   ASN A  74 " =    1.934
peak=    3.169 closest distance to " O   HOH Z 148 " =    2.068
peak=    3.169 closest distance to " CB  GLN A 103 " =    0.959
peak=    3.165 closest distance to " O   HOH Z 180 " =    2.197
peak=    3.158 closest distance to " CA  GLU A  46 " =    0.808
peak=    3.158 closest distance to " CD1 LEU A 101 " =    1.109
peak=    3.153 closest distance to " O   HOH Z 305 " =    3.683
peak=    3.146 closest distance to " CG2 ILE A  49 " =    1.365
peak=    3.143 closest distance to " O   HOH Z 383 " =    2.253
peak=    3.138 closest distance to " O   PHE A  61 " =    1.349
peak=    3.137 closest distance to " OG  SER A  22 " =    2.881
peak=    3.137 closest distance to " O   HOH Z 116 " =    1.918
peak=    3.136 closest distance to " CG2 ILE A 239 " =    0.717
peak=    3.132 closest distance to " CA  LYS A 290 " =    1.165
peak=    3.129 closest distance to " NE2 GLN A  58 " =    4.442
peak=    3.129 closest distance to " CG  MET A 185 " =    0.945
peak=    3.123 closest distance to " O   HOH Z 130 " =    2.349
peak=    3.122 closest distance to " O   HOH Z   1 " =    2.385
peak=    3.117 closest distance to " OG  SER A  62 " =    2.827
peak=    3.117 closest distance to " CB  PHE A 204 " =    0.984
peak=    3.114 closest distance to " CA  GLY A 133 " =    3.739
peak=    3.109 closest distance to " CG2 VAL A 268 " =    1.077
peak=    3.107 closest distance to " O   HOH Z 285 " =    2.156
peak=    3.107 closest distance to " N   GLU A 152 " =    1.490
peak=    3.106 closest distance to " CD  ARG A 219 " =    1.076
peak=    3.105 closest distance to " O   HOH Z 133 " =    2.486
peak=    3.104 closest distance to " O   HOH Z 343 " =    2.874
peak=    3.100 closest distance to " O   GLY A  91 " =    1.183
peak=    3.100 closest distance to " CB  SER A 216 " =    0.882
peak=    3.081 closest distance to " O   HOH Z 211 " =    0.989
peak=    3.075 closest distance to " O   HOH Z 393 " =    3.296
peak=    3.069 closest distance to " O   HOH Z  78 " =    1.865
peak=    3.069 closest distance to " OH  TYR A 293 " =    1.380
peak=    3.066 closest distance to " O   HOH Z 162 " =    1.976
peak=    3.063 closest distance to " O   HOH Z  21 " =    1.752
peak=    3.058 closest distance to " O   HOH Z 151 " =    1.609
peak=    3.055 closest distance to " O   HOH Z 344 " =    3.015
peak=    3.054 closest distance to " CB  SER A  26 " =    1.778
peak=    3.053 closest distance to " O   HOH Z  83 " =    1.456
peak=    3.035 closest distance to " CA  GLY A 133 " =    3.603
peak=    3.033 closest distance to " CB  ALA A  34 " =    0.738
peak=    3.032 closest distance to " O   GLY A 203 " =    1.496
peak=    3.014 closest distance to " O   GLU A   2 " =    1.512

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 215         
Filter by distance & map next to the model:
   mapped sites are within: 0.863 - 5.626
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 215 from: 215
   mapped sites are within: 0.863 - 5.626

peak=   -4.849 closest distance to " CG2 VAL A 230 " =    0.863
peak=   -4.499 closest distance to " O   HOH Z 166 " =    1.546
peak=   -4.440 closest distance to " O   HOH Z  10 " =    1.648
peak=   -4.415 closest distance to " CG1 VAL A 296 " =    1.075
peak=   -4.413 closest distance to " CD  GLN A  58 " =    0.997
peak=   -4.394 closest distance to " CA  ASP A 298 " =    1.084
peak=   -4.193 closest distance to " O   HOH Z 196 " =    2.586
peak=   -4.178 closest distance to " O   VAL A  67 " =    2.792
peak=   -4.170 closest distance to " CD  ARG A  14 " =    3.207
peak=   -4.153 closest distance to " CG  ARG A 269 " =    2.371
peak=   -4.117 closest distance to " CE3 TRP A  70 " =    1.859
peak=   -4.073 closest distance to " CG1 VAL A 250 " =    2.707
peak=   -4.038 closest distance to " CE3 TRP A 150 " =    2.296
peak=   -4.036 closest distance to " CZ2 TRP A  92 " =    2.881
peak=   -4.028 closest distance to " O   HOH Z 411 " =    5.626
peak=   -4.027 closest distance to " CB  PRO A 243 " =    2.789
peak=   -4.026 closest distance to " O   HOH Z 211 " =    0.983
peak=   -3.949 closest distance to " CD2 TYR A 293 " =    1.800
peak=   -3.927 closest distance to " O   HOH Z  37 " =    2.008
peak=   -3.922 closest distance to " O   SER A 271 " =    2.078
peak=   -3.908 closest distance to " O   HOH Z 283 " =    2.483
peak=   -3.869 closest distance to " O   ILE A 109 " =    2.643
peak=   -3.867 closest distance to " OXT GLY A 302 " =    3.032
peak=   -3.854 closest distance to " O   PRO A 198 " =    1.270
peak=   -3.853 closest distance to " CD1 PHE A  59 " =    2.028
peak=   -3.849 closest distance to " CD  ARG A 156 " =    2.133
peak=   -3.848 closest distance to " OD1 ASN A 148 " =    1.400
peak=   -3.792 closest distance to " O   HOH Z 407 " =    3.276
peak=   -3.778 closest distance to " CD  GLN A 223 " =    1.466
peak=   -3.769 closest distance to " CG  GLU A 277 " =    1.242
peak=   -3.753 closest distance to " CE2 TYR A  30 " =    2.672
peak=   -3.751 closest distance to " O   HOH Z 231 " =    2.211
peak=   -3.747 closest distance to " CG1 VAL A 112 " =    2.699
peak=   -3.736 closest distance to " O   HOH Z 368 " =    1.927
peak=   -3.720 closest distance to " O   HOH Z 351 " =    1.548
peak=   -3.716 closest distance to " CA  TYR A  68 " =    2.905
peak=   -3.715 closest distance to " CG  GLN A 103 " =    2.530
peak=   -3.714 closest distance to " O   GLY A  17 " =    1.287
peak=   -3.693 closest distance to " O   HOH Z 128 " =    2.713
peak=   -3.692 closest distance to " CB  ALA A  10 " =    2.210
peak=   -3.664 closest distance to " CG  GLU A  53 " =    1.558
peak=   -3.661 closest distance to " C   HIS A 108 " =    1.154
peak=   -3.660 closest distance to " O   HOH Z  52 " =    1.721
peak=   -3.652 closest distance to " OG BSER A 134 " =    1.432
peak=   -3.650 closest distance to " CG1 VAL A 112 " =    2.652
peak=   -3.638 closest distance to " O   HOH Z 251 " =    4.875
peak=   -3.636 closest distance to " O   HOH Z 177 " =    1.923
peak=   -3.632 closest distance to " N   ALA A  43 " =    2.663
peak=   -3.626 closest distance to " CG2 VAL A 189 " =    2.146
peak=   -3.620 closest distance to " CD1 LEU A 101 " =    2.496
peak=   -3.613 closest distance to " CE2 TRP A  70 " =    2.277
peak=   -3.597 closest distance to " CD  GLN A  88 " =    0.966
peak=   -3.591 closest distance to " O   HOH Z 185 " =    2.420
peak=   -3.590 closest distance to " C   ASN A 285 " =    2.449
peak=   -3.583 closest distance to " O   HOH Z  19 " =    2.163
peak=   -3.582 closest distance to " O   HOH Z 231 " =    1.769
peak=   -3.579 closest distance to " CZ  PHE A  38 " =    2.532
peak=   -3.570 closest distance to " CB  VAL A 230 " =    1.091
peak=   -3.568 closest distance to " CA  GLY A 241 " =    3.192
peak=   -3.568 closest distance to " O   GLU A  44 " =    1.765
peak=   -3.564 closest distance to " CZ3 TRP A 179 " =    1.201
peak=   -3.555 closest distance to " CG  PRO A 243 " =    1.686
peak=   -3.555 closest distance to " OG  SER A  97 " =    2.316
peak=   -3.545 closest distance to " O   HOH Z 394 " =    1.594
peak=   -3.523 closest distance to " O   HOH Z 150 " =    1.749
peak=   -3.514 closest distance to " O   HOH Z 340 " =    1.532
peak=   -3.508 closest distance to " OE1 GLN A 223 " =    2.133
peak=   -3.505 closest distance to " O   HOH Z 275 " =    1.890
peak=   -3.484 closest distance to " O   HOH Z 200 " =    1.619
peak=   -3.484 closest distance to " O   SER A 276 " =    1.894
peak=   -3.478 closest distance to " O   HOH Z 107 " =    0.901
peak=   -3.478 closest distance to " CA  VAL A  67 " =    2.891
peak=   -3.469 closest distance to " CA  VAL A 296 " =    1.013
peak=   -3.455 closest distance to " CD2 PHE A  61 " =    2.101
peak=   -3.455 closest distance to " C   LEU A 143 " =    1.077
peak=   -3.455 closest distance to " C   ALA A 158 " =    1.342
peak=   -3.454 closest distance to " NE2 GLN A 194 " =    1.970
peak=   -3.454 closest distance to " O   HOH Z 166 " =    1.654
peak=   -3.453 closest distance to " CA  GLY A 133 " =    2.411
peak=   -3.442 closest distance to " O   HOH Z 149 " =    2.135
peak=   -3.438 closest distance to " CZ  TYR A 169 " =    1.794
peak=   -3.435 closest distance to " N   ALA A 226 " =    2.186
peak=   -3.429 closest distance to " SG  CYS A 168 " =    1.161
peak=   -3.425 closest distance to " O   HOH Z 431 " =    2.279
peak=   -3.424 closest distance to " CD1 LEU A   5 " =    1.719
peak=   -3.422 closest distance to " O   HOH Z 216 " =    1.024
peak=   -3.421 closest distance to " CB  PHE A 192 " =    2.040
peak=   -3.409 closest distance to " O   HOH Z 285 " =    1.986
peak=   -3.405 closest distance to " OG  SER A  63 " =    1.117
peak=   -3.402 closest distance to " CD1 LEU A   5 " =    2.541
peak=   -3.399 closest distance to " CA  ALA A   8 " =    1.477
peak=   -3.398 closest distance to " CB  ALA A 248 " =    2.330
peak=   -3.397 closest distance to " O   ARG A  24 " =    2.151
peak=   -3.394 closest distance to " NH2 ARG A  79 " =    1.502
peak=   -3.388 closest distance to " O   PRO A 163 " =    2.193
peak=   -3.387 closest distance to " CA  GLY A 241 " =    2.306
peak=   -3.378 closest distance to " O   HOH Z  44 " =    2.415
peak=   -3.376 closest distance to " CD1 ILE A 151 " =    2.468
peak=   -3.374 closest distance to " CD  GLU A 236 " =    1.141
peak=   -3.369 closest distance to " CA  GLY A 203 " =    2.474
peak=   -3.365 closest distance to " CG  GLN A  11 " =    1.588
peak=   -3.360 closest distance to " CB  ALA A 248 " =    2.157
peak=   -3.360 closest distance to " OD1 ASN A 173 " =    1.412
peak=   -3.357 closest distance to " CG  MET A 105 " =    0.940
peak=   -3.355 closest distance to " O   HOH Z   6 " =    1.714
peak=   -3.354 closest distance to " CG  ASP A 231 " =    0.879
peak=   -3.352 closest distance to " O   HOH Z 275 " =    1.607
peak=   -3.346 closest distance to " ND2 ASN A  45 " =    2.244
peak=   -3.339 closest distance to " OD2 ASP A 171 " =    1.882
peak=   -3.335 closest distance to " CE2 PHE A  61 " =    2.594
peak=   -3.335 closest distance to " NE2 HIS A  86 " =    1.094
peak=   -3.326 closest distance to " CG  HIS A  86 " =    1.181
peak=   -3.316 closest distance to " O   HOH Z 377 " =    1.975
peak=   -3.315 closest distance to " OG1 THR A  82 " =    1.429
peak=   -3.311 closest distance to " CG1BVAL A  72 " =    2.515
peak=   -3.310 closest distance to " O   HOH Z  13 " =    1.802
peak=   -3.310 closest distance to " CB  ALA A 114 " =    2.657
peak=   -3.307 closest distance to " O   ALA A  34 " =    2.626
peak=   -3.307 closest distance to " O   HOH Z  11 " =    1.775
peak=   -3.307 closest distance to " CD  PRO A 243 " =    1.983
peak=   -3.300 closest distance to " CG  TRP A 266 " =    1.748
peak=   -3.297 closest distance to " O   HOH Z 348 " =    2.308
peak=   -3.294 closest distance to " NE  ARG A  66 " =    4.209
peak=   -3.294 closest distance to " CD2 PHE A 225 " =    1.199
peak=   -3.293 closest distance to " O   HOH Z 198 " =    2.240
peak=   -3.290 closest distance to " O   HOH Z 148 " =    3.949
peak=   -3.288 closest distance to " O   HOH Z 105 " =    2.085
peak=   -3.288 closest distance to " N   SER A 134 " =    1.218
peak=   -3.288 closest distance to " O   HOH Z 171 " =    2.245
peak=   -3.286 closest distance to " O   HOH Z 156 " =    3.653
peak=   -3.285 closest distance to " CD  LYS A 289 " =    2.357
peak=   -3.285 closest distance to " CZ2 TRP A 274 " =    1.132
peak=   -3.284 closest distance to " C   ARG A  79 " =    2.635
peak=   -3.284 closest distance to " N   SER A 276 " =    1.435
peak=   -3.284 closest distance to " O   HOH Z 252 " =    3.761
peak=   -3.283 closest distance to " N   THR A  52 " =    1.576
peak=   -3.281 closest distance to " CA  VAL A 197 " =    1.052
peak=   -3.279 closest distance to " O   HOH Z 102 " =    1.701
peak=   -3.276 closest distance to " O   SER A 210 " =    1.784
peak=   -3.276 closest distance to " CA  ASN A 127 " =    1.019
peak=   -3.274 closest distance to " O   HOH Z 111 " =    1.697
peak=   -3.274 closest distance to " O   HOH Z 236 " =    1.607
peak=   -3.273 closest distance to " SG  CYS A 260 " =    2.459
peak=   -3.271 closest distance to " O   GLN A 240 " =    2.367
peak=   -3.268 closest distance to " NE  ARG A  79 " =    1.200
peak=   -3.263 closest distance to " CG2 ILE A 263 " =    2.451
peak=   -3.263 closest distance to " N   ILE A 120 " =    1.021
peak=   -3.262 closest distance to " O   HOH Z 234 " =    4.460
peak=   -3.261 closest distance to " ND2 ASN A  45 " =    1.145
peak=   -3.258 closest distance to " NH2 ARG A 159 " =    2.327
peak=   -3.253 closest distance to " O   TYR A 186 " =    1.928
peak=   -3.246 closest distance to " O   HOH Z 175 " =    3.987
peak=   -3.238 closest distance to " CD2 LEU A 237 " =    2.696
peak=   -3.238 closest distance to " O   HOH Z 114 " =    3.184
peak=   -3.235 closest distance to " O   HOH Z 329 " =    1.506
peak=   -3.228 closest distance to " O   HOH Z 115 " =    1.777
peak=   -3.227 closest distance to " CB  PHE A  16 " =    2.391
peak=   -3.220 closest distance to " O   GLY A 211 " =    1.344
peak=   -3.217 closest distance to " O   HOH Z 193 " =    1.411
peak=   -3.214 closest distance to " CA  SER A  62 " =    2.559
peak=   -3.213 closest distance to " O   HOH Z 426 " =    1.832
peak=   -3.211 closest distance to " O   HOH Z  93 " =    2.190
peak=   -3.210 closest distance to " NH2 ARG A  66 " =    1.914
peak=   -3.209 closest distance to " CG2AVAL A  41 " =    2.781
peak=   -3.203 closest distance to " O   HOH Z 145 " =    1.205
peak=   -3.193 closest distance to " CD1 ILE A 109 " =    2.945
peak=   -3.192 closest distance to " CB  TRP A  85 " =    2.576
peak=   -3.184 closest distance to " OE1 GLN A  88 " =    1.146
peak=   -3.180 closest distance to " O   HOH Z  60 " =    1.725
peak=   -3.178 closest distance to " O   HOH Z 165 " =    1.749
peak=   -3.175 closest distance to " O   HOH Z 292 " =    1.807
peak=   -3.174 closest distance to " CB  ALA A 291 " =    2.491
peak=   -3.172 closest distance to " N   ASN A  60 " =    1.249
peak=   -3.165 closest distance to " CE  MET A  93 " =    1.676
peak=   -3.156 closest distance to " O   HOH Z 227 " =    1.357
peak=   -3.154 closest distance to " O   HOH Z 418 " =    1.510
peak=   -3.150 closest distance to " NH2 ARG A  36 " =    2.499
peak=   -3.150 closest distance to " CD1 TYR A 247 " =    2.431
peak=   -3.146 closest distance to " O   HOH Z 113 " =    2.377
peak=   -3.143 closest distance to " O   HOH Z 423 " =    2.247
peak=   -3.143 closest distance to " O   PHE A 218 " =    1.498
peak=   -3.141 closest distance to " O   HOH Z 174 " =    2.046
peak=   -3.140 closest distance to " CZ  ARG A 259 " =    0.994
peak=   -3.140 closest distance to " O   HOH Z 411 " =    1.784
peak=   -3.132 closest distance to " CG1 VAL A 112 " =    2.767
peak=   -3.130 closest distance to " O   HOH Z 110 " =    1.442
peak=   -3.128 closest distance to " O   VAL A 189 " =    2.608
peak=   -3.127 closest distance to " O   HOH Z  17 " =    1.496
peak=   -3.124 closest distance to " O   HOH Z 350 " =    1.727
peak=   -3.123 closest distance to " O   HOH Z 136 " =    2.436
peak=   -3.122 closest distance to " O   ASP A 107 " =    1.908
peak=   -3.118 closest distance to " NH2AARG A 275 " =    5.263
peak=   -3.118 closest distance to " OH  TYR A 247 " =    1.754
peak=   -3.118 closest distance to " CG2 VAL A 112 " =    2.561
peak=   -3.118 closest distance to " CD1 LEU A  25 " =    2.488
peak=   -3.115 closest distance to " CH2 TRP A 150 " =    1.093
peak=   -3.114 closest distance to " O   HOH Z 396 " =    1.833
peak=   -3.113 closest distance to " O   GLY A  75 " =    2.185
peak=   -3.111 closest distance to " CD2 HIS A 207 " =    2.277
peak=   -3.109 closest distance to " C   THR A 264 " =    1.414
peak=   -3.100 closest distance to " C   MET A 188 " =    1.422
peak=   -3.097 closest distance to " CB  ALA A  43 " =    2.678
peak=   -3.096 closest distance to " O   SER A   3 " =    1.155
peak=   -3.096 closest distance to " O   HOH Z  17 " =    1.446
peak=   -3.096 closest distance to " O   HOH Z 290 " =    1.230
peak=   -3.089 closest distance to " CG  PRO A 198 " =    1.978
peak=   -3.079 closest distance to " O   HOH Z 154 " =    1.328
peak=   -3.070 closest distance to " O   HOH Z 259 " =    2.032
peak=   -3.064 closest distance to " SD  MET A  40 " =    2.032
peak=   -3.063 closest distance to " O   HOH Z 241 " =    1.421
peak=   -3.061 closest distance to " O   HOH Z 196 " =    2.010
peak=   -3.055 closest distance to " O   GLY A  98 " =    2.218
peak=   -3.053 closest distance to " CG1 VAL A  78 " =    2.659
peak=   -3.047 closest distance to " CD2 LEU A 300 " =    2.617
peak=   -3.038 closest distance to " O   PRO A 243 " =    1.857

================= 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    :  0.4927 0.4835   6.289453e+00   6.274515e+00
   1_bss:  0.4857 0.4736   6.283713e+00   6.268414e+00
   1_xyz:  0.4061 0.4284   6.185166e+00   6.208224e+00
   1_adp:  0.3638 0.4140   6.112722e+00   6.182844e+00
   1_occ:  0.3631 0.4138   6.111966e+00   6.183708e+00
   2_bss:  0.3610 0.4093   6.113512e+00   6.182867e+00
   2_xyz:  0.2588 0.3143   5.843894e+00   5.992638e+00
   2_adp:  0.2270 0.2815   5.739281e+00   5.907752e+00
   2_occ:  0.2267 0.2818   5.738870e+00   5.908406e+00
   3_bss:  0.2241 0.2796   5.738863e+00   5.907275e+00
   3_xyz:  0.1694 0.2123   5.481835e+00   5.675148e+00
   3_adp:  0.1623 0.2052   5.444611e+00   5.645535e+00
   3_occ:  0.1621 0.2052   5.444364e+00   5.646147e+00
   4_bss:  0.1619 0.2057   5.445361e+00   5.646589e+00
   4_xyz:  0.1405 0.1875   5.334956e+00   5.553802e+00
   4_adp:  0.1296 0.1806   5.276760e+00   5.510538e+00
   4_occ:  0.1295 0.1806   5.276492e+00   5.510615e+00
   5_bss:  0.1296 0.1807   5.277118e+00   5.511173e+00
   5_xyz:  0.1258 0.1758   5.250372e+00   5.486124e+00
   5_adp:  0.1246 0.1755   5.243445e+00   5.481174e+00
   5_occ:  0.1246 0.1755   5.243182e+00   5.480971e+00
   5_bss:  0.1244 0.1752   5.243282e+00   5.481020e+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:  0.297  20.001   6.595   9.360  10.587   0.000   0.000   0.000
   1_xyz:  0.297  20.001   6.595   9.360  10.587   0.000   0.000   0.000
   1_adp:  0.297  20.001   6.595   9.360  10.587   0.000   0.000   0.000
   1_occ:  0.297  20.001   6.595   9.360  10.587   0.000   0.000   0.000
   2_bss:  0.317  50.001   3.750   6.233   7.075   0.000   0.000   0.000
   2_xyz:  0.317  50.001   3.750   6.233   7.075   0.000   0.000   0.000
   2_adp:  0.317  50.001   3.750   6.233   7.075   0.000   0.000   0.000
   2_occ:  0.317  50.001   3.750   6.233   7.075   0.000   0.000   0.000
   3_bss:  0.341  77.530   2.114   3.362   4.198   0.000   0.000   0.000
   3_xyz:  0.341  77.530   2.114   3.362   4.198   0.000   0.000   0.000
   3_adp:  0.341  77.530   2.114   3.362   4.198   0.000   0.000   0.000
   3_occ:  0.341  77.530   2.114   3.362   4.198   0.000   0.000   0.000
   4_bss:  0.334  68.420   1.499   2.403   3.383   0.000   0.000   0.000
   4_xyz:  0.334  68.420   1.499   2.403   3.383   0.000   0.000   0.000
   4_adp:  0.334  68.420   1.499   2.403   3.383   0.000   0.000   0.000
   4_occ:  0.334  68.420   1.499   2.403   3.383   0.000   0.000   0.000
   5_bss:  0.325  68.420   1.578   2.220   3.371   0.000   0.000   0.000
   5_xyz:  0.325  68.420   1.578   2.220   3.371   0.000   0.000   0.000
   5_adp:  0.325  68.420   1.578   2.220   3.371   0.000   0.000   0.000
   5_occ:  0.325  68.420   1.578   2.220   3.371   0.000   0.000   0.000
   5_bss:  0.325  71.087  -0.746  -0.220   0.965   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  59.201 0.4035  0.4535    69601.821
   1_bss:  58.133 0.4168  0.6068    68679.755
   1_xyz:  49.396 0.5266  0.7472    51833.070
   1_adp:  46.019 0.5693  0.8609    47466.081
   1_occ:  46.030 0.5691  0.8598    47532.361
   2_bss:  45.905 0.5707  0.7752    47378.230
   2_xyz:  33.302 0.7199  0.9613    26503.905
   2_adp:  28.933 0.7696  0.9918    21129.483
   2_occ:  28.976 0.7691  0.9905    21141.570
   3_bss:  28.855 0.7706  0.9099    21075.403
   3_xyz:  20.763 0.8540  0.9691    11667.146
   3_adp:  19.759 0.8642  0.9765    11028.641
   3_occ:  19.775 0.8641  0.9763    11045.875
   4_bss:  19.787 0.8640  0.9488    11072.773
   4_xyz:  17.498 0.8853  0.9603     8969.810
   4_adp:  16.562 0.8936  0.9538     8148.945
   4_occ:  16.566 0.8935  0.9537     8151.012
   5_bss:  16.584 0.8934  0.9522     8178.222
   5_xyz:  15.955 0.8990  0.9547     7724.161
   5_adp:  15.825 0.9002  0.9449     7644.529
   5_occ:  15.819 0.9003  0.9450     7641.778
   5_bss:  15.820 0.9003  0.9543     7644.243
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.093   5.4636e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.093   5.4636e+01
   1_xyz:   1.756  0.014  0.111 18.159  0.007  4.112   1.5068e-01
   1_adp:   1.756  0.014  0.111 18.159  0.007  4.112   1.5068e-01
   1_occ:   1.756  0.014  0.111 18.159  0.007  4.112   1.5068e-01
   2_bss:   1.756  0.014  0.111 18.159  0.007  4.112   1.5068e-01
   2_xyz:   1.438  0.012  0.091 16.525  0.006  4.118   1.1179e-01
   2_adp:   1.438  0.012  0.091 16.525  0.006  4.118   1.1179e-01
   2_occ:   1.438  0.012  0.091 16.525  0.006  4.118   1.1179e-01
   3_bss:   1.438  0.012  0.091 16.525  0.006  4.118   1.1179e-01
   3_xyz:   1.101  0.009  0.080 15.889  0.004  4.144   7.6637e-02
   3_adp:   1.101  0.009  0.080 15.889  0.004  4.144   7.6637e-02
   3_occ:   1.101  0.009  0.080 15.889  0.004  4.144   7.6637e-02
   4_bss:   1.101  0.009  0.080 15.889  0.004  4.144   7.6637e-02
   4_xyz:   1.145  0.010  0.088 15.570  0.004  4.118   7.6895e-02
   4_adp:   1.145  0.010  0.088 15.570  0.004  4.118   7.6895e-02
   4_occ:   1.145  0.010  0.088 15.570  0.004  4.118   7.6895e-02
   5_bss:   1.145  0.010  0.088 15.570  0.004  4.118   7.6895e-02
   5_xyz:   1.037  0.009  0.081 15.260  0.003  4.121   6.5822e-02
   5_adp:   1.037  0.009  0.081 15.260  0.003  4.121   6.5822e-02
   5_occ:   1.037  0.009  0.081 15.260  0.003  4.121   6.5822e-02
   5_bss:   1.037  0.009  0.081 15.260  0.003  4.121   6.5822e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0839e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0839e+00
   1_xyz:  14.958  0.177  0.465 87.697  0.042  2.259   1.1118e-01
   1_adp:  14.958  0.177  0.465 87.697  0.042  2.259   1.1118e-01
   1_occ:  14.958  0.177  0.465 87.697  0.042  2.259   1.1118e-01
   2_bss:  14.958  0.177  0.465 87.697  0.042  2.259   1.1118e-01
   2_xyz:  10.066  0.103  0.326 88.697  0.035  2.126   8.5516e-02
   2_adp:  10.066  0.103  0.326 88.697  0.035  2.126   8.5516e-02
   2_occ:  10.066  0.103  0.326 88.697  0.035  2.126   8.5516e-02
   3_bss:  10.066  0.103  0.326 88.697  0.035  2.126   8.5516e-02
   3_xyz:   8.212  0.056  0.263 85.083  0.046  2.298   1.2512e-01
   3_adp:   8.212  0.056  0.263 85.083  0.046  2.298   1.2512e-01
   3_occ:   8.212  0.056  0.263 85.083  0.046  2.298   1.2512e-01
   4_bss:   8.212  0.056  0.263 85.083  0.046  2.298   1.2512e-01
   4_xyz:   7.724  0.053  0.428 83.241  0.029  2.258   5.9064e-02
   4_adp:   7.724  0.053  0.428 83.241  0.029  2.258   5.9064e-02
   4_occ:   7.724  0.053  0.428 83.241  0.029  2.258   5.9064e-02
   5_bss:   7.724  0.053  0.428 83.241  0.029  2.258   5.9064e-02
   5_xyz:   7.342  0.046  0.388 81.784  0.036  2.409   3.9840e-02
   5_adp:   7.342  0.046  0.388 81.784  0.036  2.409   3.9840e-02
   5_occ:   7.342  0.046  0.388 81.784  0.036  2.409   3.9840e-02
   5_bss:   7.342  0.046  0.388 81.784  0.036  2.409   3.9840e-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: 117.56   0.00  14.62  77.59   0.00  12.08 117.56   0.00  28.45
   1_occ: 117.56   0.00  14.62  77.59   0.00  12.08 117.56   0.00  28.45
   2_bss: 117.56   0.00  14.62  77.59   0.00  12.08 117.56   0.00  28.45
   2_xyz: 117.56   0.00  14.62  77.59   0.00  12.08 117.56   0.00  28.45
   2_adp: 116.68   0.00  13.45  68.05   0.00   9.65 116.68   0.00  34.14
   2_occ: 116.68   0.00  13.45  68.05   0.00   9.65 116.68   0.00  34.14
   3_bss: 116.68   0.00  13.45  68.05   0.00   9.65 116.68   0.00  34.14
   3_xyz: 116.68   0.00  13.45  68.05   0.00   9.65 116.68   0.00  34.14
   3_adp: 116.28   0.00  13.40  67.94   0.00   9.50 116.28   1.05  34.63
   3_occ: 116.28   0.00  13.40  67.94   0.00   9.50 116.28   1.05  34.63
   4_bss: 116.28   0.00  13.40  67.94   0.00   9.50 116.28   1.05  34.63
   4_xyz: 116.28   0.00  13.40  67.94   0.00   9.50 116.28   1.05  34.63
   4_adp: 105.38   0.00  14.00  85.17   0.00   9.22 105.38   1.23  39.98
   4_occ: 105.38   0.00  14.00  85.17   0.00   9.22 105.38   1.23  39.98
   5_bss: 105.38   0.00  14.00  85.17   0.00   9.22 105.38   1.23  39.98
   5_xyz: 105.38   0.00  14.00  85.17   0.00   9.22 105.38   1.23  39.98
   5_adp: 105.72   0.00  13.82  91.02   0.00   8.97 105.72   1.17  40.21
   5_occ: 105.72   0.00  13.82  91.02   0.00   8.97 105.72   1.17  40.21
   5_bss: 108.38   2.67  16.48  93.69   2.67  11.64 108.38   3.84  42.88
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.263    0.025    0.415
   1_adp:    1.263    0.025    0.415
   1_occ:    1.263    0.025    0.415
   2_bss:    1.263    0.025    0.415
   2_xyz:    1.781    0.056    0.644
   2_adp:    1.781    0.056    0.644
   2_occ:    1.781    0.056    0.644
   3_bss:    1.781    0.056    0.644
   3_xyz:    1.763    0.036    0.717
   3_adp:    1.763    0.036    0.717
   3_occ:    1.763    0.036    0.717
   4_bss:    1.763    0.036    0.717
   4_xyz:    1.818    0.067    0.762
   4_adp:    1.818    0.067    0.762
   4_occ:    1.818    0.067    0.762
   5_bss:    1.818    0.067    0.762
   5_xyz:    1.977    0.053    0.776
   5_adp:    1.977    0.053    0.776
   5_occ:    1.977    0.053    0.776
   5_bss:    1.977    0.053    0.776
------------------------------------------------------------------------

CPU time actual refinement: 354.92


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/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_944/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_944/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 354.77 
  Macro-tasks:
    bulk solvent and scale       = 49.49  
    individual site refinement   = 149.98 
    weights calculation          = 32.75  
    collect and process          = 6.62   
    model show statistics        = 0.15   
    TOTAL for macro-tasks        = 238.99 
  Micro-tasks:
    mask                            = 2.34   
    f_calc                          = 106.76 
    alpha_beta                      = 8.42   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 118.96 
    fmodel                         = 8.67   
    r_factors                      = 0.31   
    phase_errors                   = 10.60  
    foms                           = 0.29   
    TOTAL for micro-tasks          = 257.56 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.888 micro seconds
Total CPU time: 6.14 minutes
from_scatterers_fft:    664 calls, 106.48 s
gradients_fft:          608 calls, 105.01 s

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

# Date 2008-01-16 Time 02:49:02 PST -0800 (1200480542.07 s)
Start R-work = 0.4927, R-free = 0.4835 (no bulk solvent and anisotropic scale)
Final R-work = 0.1404, R-free = 0.1887 (no bulk solvent and anisotropic scale)

Start R-work = 0.4857, R-free = 0.4736
Final R-work = 0.1244, R-free = 0.1752