# Date 2008-01-16 Time 03:35:25 PST -0800 (1200483325.11 s)
#phil __OFF__

Command line arguments: "../1299.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 24844
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1299

-------------------------------------------------------------------------------
  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: (72.0062, 47.6339, 84.6622, 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: (72.0062, 47.6339, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1768 1.96147
Completeness in resolution range: 0.913837
Completeness with d_max=infinity: 0.911159

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1768
                             d_min =   1.9615

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: (72.0062, 47.6339, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1768 1.96147
Completeness in resolution range: 0.913837
Completeness with d_max=infinity: 0.911159

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1772 -  4.1988 [2261/2290]  2038   223   9.9%
  bin  2:  4.1988 -  3.3445 [2147/2170]  1932   215  10.0%
  bin  3:  3.3445 -  2.9251 [2133/2158]  1912   221  10.4%
  bin  4:  2.9251 -  2.6593 [2120/2136]  1911   209   9.9%
  bin  5:  2.6593 -  2.4695 [2086/2130]  1886   200   9.6%
  bin  6:  2.4695 -  2.3245 [2086/2114]  1869   217  10.4%
  bin  7:  2.3245 -  2.2084 [2089/2125]  1879   210  10.1%
  bin  8:  2.2084 -  2.1125 [2063/2105]  1861   202   9.8%
  bin  9:  2.1125 -  2.0314 [1996/2117]  1794   202  10.1%
  bin 10:  2.0314 -  1.9615 [ 608/2091]   548    60   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.53 -     2.20: 21
        2.20 -     2.88: 1255
        2.88 -     3.55: 4427
        3.55 -     4.23: 9167
        4.23 -     4.90: 13270
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.531 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.670 3.120 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.767 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.810 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28135 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_1299/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/model_refine_001.geo

CPU time processing inputs: 9.70


============================ 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 = 72.00625 47.63395 84.6622 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5046   r_free= 0.5014   ksol= 0.00   Bsol= 0.00   scale= 0.769    |
|                                                                             |
| 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:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.304145                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6840 0.99   1464  166 0.4171 0.4074       6.641      6.6176|
|  2:  4.6840 -  3.7361 0.99   1400  153 0.4305 0.4537      6.8477      6.9118|
|  3:  3.7361 -  3.2692 0.99   1380  149 0.4815 0.4345      6.7007      6.6742|
|  4:  3.2692 -  2.9727 0.99   1367  157 0.4997 0.5056      6.5304      6.5329|
|  5:  2.9727 -  2.7610 0.98   1361  148 0.5357 0.5501      6.3795      6.3716|
|  6:  2.7610 -  2.5991 0.99   1357  156 0.5364 0.5301      6.2938      6.2254|
|  7:  2.5991 -  2.4695 0.98   1350  139 0.5402 0.4630      6.2501      6.1927|
|  8:  2.4695 -  2.3624 0.99   1345  155 0.5506 0.5596      6.1515      6.1895|
|  9:  2.3624 -  2.2718 0.99   1348  154 0.5532 0.5563      6.1578      6.1331|
| 10:  2.2718 -  2.1936 0.98   1326  150 0.5174 0.5203      6.0719      6.1151|
| 11:  2.1936 -  2.1252 0.97   1328  140 0.5413 0.5662      6.0369      5.9994|
| 12:  2.1252 -  2.0646 0.99   1325  151 0.5477 0.5435      5.9365      5.9615|
| 13:  2.0646 -  2.0104 0.75   1023  119 0.5602 0.5520      5.8664      5.8388|
| 14:  2.0104 -  1.9615 0.19    256   22 0.5768 0.4990      5.8122      5.8727|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6840  1464   166  0.68  36.47   0.78     0.71      79857.18|
|  2:  4.6840 -  3.7361  1400   153  0.66  39.04   0.86     0.72     124066.63|
|  3:  3.7361 -  3.2692  1380   149  0.51  51.17   0.79     0.62     137947.33|
|  4:  3.2692 -  2.9727  1367   157  0.38  61.26   0.77     0.49     127640.09|
|  5:  2.9727 -  2.7610  1361   148  0.28  69.25   0.71     0.35     102743.05|
|  6:  2.7610 -  2.5991  1357   156  0.28  68.96   0.71     0.35      84170.96|
|  7:  2.5991 -  2.4695  1350   139  0.29  68.45   0.71     0.33      69308.37|
|  8:  2.4695 -  2.3624  1345   155  0.29  68.66   0.68     0.35      63790.47|
|  9:  2.3624 -  2.2718  1348   154  0.22  73.25   0.72     0.27      61397.44|
| 10:  2.2718 -  2.1936  1326   150  0.19  76.14   0.74     0.23      59672.81|
| 11:  2.1936 -  2.1252  1328   140  0.13  80.10   0.75     0.17      55920.35|
| 12:  2.1252 -  2.0646  1325   151  0.12  80.96   0.71     0.17      51117.00|
| 13:  2.0646 -  2.0104  1023   119  0.13  80.70   0.70     0.17      43776.24|
| 14:  2.0104 -  1.9615   256    22  0.14  79.94   0.66     0.17      36243.98|
|alpha:            min =        0.17 max =            0.72 mean =         0.38|
|beta:             min =    36243.98 max =       137947.33 mean =     82065.62|
|figures of merit: min =        0.00 max =            1.00 mean =         0.32|
|phase err.(work): min =        0.00 max =           89.97 mean =        65.31|
|phase err.(test): min =        0.00 max =           89.91 mean =        65.35|
|-----------------------------------------------------------------------------|

============================== 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 = 22.481594             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.040   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.306840              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.492   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       31 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      172 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      693 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1489 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2630 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3892 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5027 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6526 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7736 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.925 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       2.048 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    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 = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5078   r_free= 0.5058   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:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.304669                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4976   r_free= 0.4897   ksol= 0.30   Bsol= 20.00   scale= 0.953   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.47,8.81,7.25,0.00,0.00,0.00); trace/3= 8.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.10 A                  |
| x-ray target function (ml) for work reflections: 6.303664                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.299671             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.951   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.653366              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.410   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4976      final r-factor (work) = 0.4405          |
| start r-factor (free) = 0.4897      final r-factor (free) = 0.4647          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 108.4216 = 17.30 * 0.50 * 6.3003 + 1.00 * 53.9252                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 54.1611 = 17.30 * 0.50 * 6.2426 + 1.00 * 0.1637                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4405      final r-factor (work) = 0.4061          |
| start r-factor (free) = 0.4647      final r-factor (free) = 0.4567          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.3357 = 1.65 * 1.00 * 6.2426 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.5380 = 1.65 * 1.00 * 5.7563 + 1.00 * 0.0208                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.97  16.05    None  None   None       |
|    all(noH): 2823   0      0.00    108.97  16.05    None  None   None       |
|    Sol.    : 438    0      0.00    108.97  26.78    None  None   None       |
|    Mac.    : 2385   0      0.00    89.40   14.07    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 -  10.897: 1210   |   5:    54.483 -  65.379:   40        |
|      1:    10.897 -  21.793:  894   |   6:    65.379 -  76.276:   17        |
|      2:    21.793 -  32.690:  413   |   7:    76.276 -  87.172:    1        |
|      3:    32.690 -  43.586:  167   |   8:    87.172 -  98.069:    5        |
|      4:    43.586 -  54.483:   74   |   9:    98.069 - 108.966:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4061 r_free = 0.4567             target_work(ml) = 6.190         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4059 r_free = 0.4579             target_work(ml) = 6.189         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4059   r_free= 0.4579   ksol= 0.30   Bsol= 20.00   scale= 1.093   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.47,8.81,7.25,0.00,0.00,0.00); trace/3= 8.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.189455                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4052   r_free= 0.4538   ksol= 0.33   Bsol= 43.88   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.31,5.76,5.21,0.00,0.00,0.00); trace/3= 5.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.190998                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.670879             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.829  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.793858              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 133.237  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4052      final r-factor (work) = 0.3291          |
| start r-factor (free) = 0.4538      final r-factor (free) = 0.4013          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.2467 = 15.67 * 0.50 * 5.7537 + 1.00 * 0.1637                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 48.0578 = 15.67 * 0.50 * 6.1180 + 1.00 * 0.1204                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3291      final r-factor (work) = 0.3077          |
| start r-factor (free) = 0.4013      final r-factor (free) = 0.3820          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8782 = 0.79 * 1.00 * 6.1180 + 1.00 * 0.0213                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7998 = 0.79 * 1.00 * 6.0310 + 1.00 * 0.0121                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.23   15.20    None  None   None       |
|    all(noH): 2823   0      0.00    98.23   15.20    None  None   None       |
|    Sol.    : 438    0      0.00    98.23   31.68    None  None   None       |
|    Mac.    : 2385   0      0.00    81.06   12.17    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.823: 1228   |   5:    49.113 -  58.935:   47        |
|      1:     9.823 -  19.645:  864   |   6:    58.935 -  68.758:   23        |
|      2:    19.645 -  29.468:  376   |   7:    68.758 -  78.580:    6        |
|      3:    29.468 -  39.290:  179   |   8:    78.580 -  88.403:    3        |
|      4:    39.290 -  49.113:   94   |   9:    88.403 -  98.225:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3077 r_free = 0.3820             target_work(ml) = 6.005         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3075 r_free = 0.3819             target_work(ml) = 6.004         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3075   r_free= 0.3819   ksol= 0.33   Bsol= 43.88   scale= 1.073   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.31,5.76,5.21,0.00,0.00,0.00); trace/3= 5.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.004371                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3047   r_free= 0.3790   ksol= 0.31   Bsol= 63.86   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.77,2.90,2.56,0.00,0.00,0.00); trace/3= 2.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.004680                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.323629              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.215   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.748619              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.132  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3047      final r-factor (work) = 0.2297          |
| start r-factor (free) = 0.3790      final r-factor (free) = 0.2890          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.2232 = 8.32 * 0.50 * 6.0317 + 1.00 * 0.1204                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.7134 = 8.32 * 0.50 * 5.9173 + 1.00 * 0.0868                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2297      final r-factor (work) = 0.2059          |
| start r-factor (free) = 0.2890      final r-factor (free) = 0.2665          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4419 = 0.75 * 1.00 * 5.9173 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2876 = 0.75 * 1.00 * 5.7086 + 1.00 * 0.0140                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.23   16.11    None  None   None       |
|    all(noH): 2823   0      0.00    91.23   16.11    None  None   None       |
|    Sol.    : 438    0      2.51    91.23   41.08    None  None   None       |
|    Mac.    : 2385   0      0.00    88.37   11.53    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.123: 1231   |   5:    45.614 -  54.736:   87        |
|      1:     9.123 -  18.246:  840   |   6:    54.736 -  63.859:   68        |
|      2:    18.246 -  27.368:  280   |   7:    63.859 -  72.982:   39        |
|      3:    27.368 -  36.491:  147   |   8:    72.982 -  82.105:   16        |
|      4:    36.491 -  45.614:  105   |   9:    82.105 -  91.227:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2059 r_free = 0.2665             target_work(ml) = 5.670         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2056 r_free = 0.2663             target_work(ml) = 5.669         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2056   r_free= 0.2663   ksol= 0.31   Bsol= 63.86   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.77,2.90,2.56,0.00,0.00,0.00); trace/3= 2.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.669422                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2042   r_free= 0.2638   ksol= 0.32   Bsol= 59.43   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.13,1.40,0.89,0.00,0.00,0.00); trace/3= 1.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.668146                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.331755              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.439  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.306149              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.345  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2042      final r-factor (work) = 0.1654          |
| start r-factor (free) = 0.2638      final r-factor (free) = 0.2212          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.6077 = 3.33 * 0.50 * 5.7153 + 1.00 * 0.0868                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.3760 = 3.33 * 0.50 * 5.5873 + 1.00 * 0.0682                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1654      final r-factor (work) = 0.1574          |
| start r-factor (free) = 0.2212      final r-factor (free) = 0.2120          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7246 = 0.31 * 1.00 * 5.5873 + 1.00 * 0.0140                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6895 = 0.31 * 1.00 * 5.4649 + 1.00 * 0.0165                               |
|-----------------------------------------------------------------------------|
| number of iterations = 10      |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.33   15.85    None  None   None       |
|    all(noH): 2823   0      0.00    89.33   15.85    None  None   None       |
|    Sol.    : 438    0      2.80    89.24   41.37    None  None   None       |
|    Mac.    : 2385   0      0.00    89.33   11.16    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.933: 1250   |   5:    44.665 -  53.598:   78        |
|      1:     8.933 -  17.866:  872   |   6:    53.598 -  62.531:   72        |
|      2:    17.866 -  26.799:  233   |   7:    62.531 -  71.464:   47        |
|      3:    26.799 -  35.732:  121   |   8:    71.464 -  80.397:   14        |
|      4:    35.732 -  44.665:  125   |   9:    80.397 -  89.330:   11        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1574 r_free = 0.2120             target_work(ml) = 5.445         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1572 r_free = 0.2118             target_work(ml) = 5.444         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1572   r_free= 0.2118   ksol= 0.32   Bsol= 59.43   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.13,1.40,0.89,0.00,0.00,0.00); trace/3= 1.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.444362                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1574   r_free= 0.2121   ksol= 0.33   Bsol= 61.00   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.37,0.65,0.41,0.00,0.00,0.00); trace/3= 0.47                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.446376                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.965245              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.454  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.297705              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 96.947   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1574      final r-factor (work) = 0.1327          |
| start r-factor (free) = 0.2121      final r-factor (free) = 0.1824          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.6426 = 4.97 * 0.50 * 5.4677 + 1.00 * 0.0684                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.4470 = 4.97 * 0.50 * 5.3791 + 1.00 * 0.0928                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1327      final r-factor (work) = 0.1270          |
| start r-factor (free) = 0.1824      final r-factor (free) = 0.1769          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6201 = 0.30 * 1.00 * 5.3791 + 1.00 * 0.0188                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5832 = 0.30 * 1.00 * 5.2834 + 1.00 * 0.0103                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.34    94.76   15.46    None  None   None       |
|    all(noH): 2823   0      0.34    94.76   15.46    None  None   None       |
|    Sol.    : 438    0      3.31    90.77   40.60    None  None   None       |
|    Mac.    : 2385   0      0.34    94.76   10.84    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:     0.339 -   9.782: 1440   |   5:    47.552 -  56.995:   78        |
|      1:     9.782 -  19.225:  788   |   6:    56.995 -  66.437:   64        |
|      2:    19.225 -  28.667:  183   |   7:    66.437 -  75.880:   23        |
|      3:    28.667 -  38.110:  119   |   8:    75.880 -  85.322:   11        |
|      4:    38.110 -  47.552:  112   |   9:    85.322 -  94.765:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1270 r_free = 0.1769             target_work(ml) = 5.270         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1270 r_free = 0.1768             target_work(ml) = 5.269         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1270   r_free= 0.1768   ksol= 0.33   Bsol= 61.00   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.37,0.65,0.41,0.00,0.00,0.00); trace/3= 0.47                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.269089                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6840 0.99   1464  166 0.0955 0.1275        5.37       5.591|
|  2:  4.6840 -  3.7361 0.99   1400  153 0.0892 0.1179      5.4788      5.7204|
|  3:  3.7361 -  3.2692 0.99   1380  149 0.1222 0.1864      5.5827      5.9783|
|  4:  3.2692 -  2.9727 0.99   1367  157 0.1487 0.1822      5.5908      5.7628|
|  5:  2.9727 -  2.7610 0.98   1361  148 0.1562 0.2026      5.4834      5.6858|
|  6:  2.7610 -  2.5991 0.99   1357  156 0.1468 0.2264       5.369      5.5759|
|  7:  2.5991 -  2.4695 0.98   1350  139 0.1442 0.1869      5.2943      5.5013|
|  8:  2.4695 -  2.3624 0.99   1345  155 0.1392 0.1773      5.1805      5.3406|
|  9:  2.3624 -  2.2718 0.99   1348  154 0.1309 0.2120      5.1119      5.3851|
| 10:  2.2718 -  2.1936 0.98   1326  150 0.1318 0.1951      5.0901      5.3874|
| 11:  2.1936 -  2.1252 0.97   1328  140 0.1332 0.2005      5.0455      5.3281|
| 12:  2.1252 -  2.0646 0.99   1325  151 0.1316 0.2009      4.9883      5.2232|
| 13:  2.0646 -  2.0104 0.75   1023  119 0.1323 0.1880      4.8757      5.0822|
| 14:  2.0104 -  1.9615 0.19    256   22 0.1182 0.1812      4.7404      5.0562|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6840  1464   166  0.93   9.71   0.97     0.96       7913.61|
|  2:  4.6840 -  3.7361  1400   153  0.95   8.88   1.01     0.99      10197.74|
|  3:  3.7361 -  3.2692  1380   149  0.92  13.79   1.03     1.03      13133.57|
|  4:  3.2692 -  2.9727  1367   157  0.88  17.73   1.00     0.97      14072.77|
|  5:  2.9727 -  2.7610  1361   148  0.86  19.89   1.00     0.98      11996.24|
|  6:  2.7610 -  2.5991  1357   156  0.87  19.64   0.98     0.95      10010.55|
|  7:  2.5991 -  2.4695  1350   139  0.88  18.92   0.99     0.96       8356.47|
|  8:  2.4695 -  2.3624  1345   155  0.88  18.12   0.99     0.95       6740.41|
|  9:  2.3624 -  2.2718  1348   154  0.88  18.34   1.01     0.96       5887.91|
| 10:  2.2718 -  2.1936  1326   150  0.89  17.77   1.00     0.97       5748.50|
| 11:  2.1936 -  2.1252  1328   140  0.88  19.01   0.99     0.95       5533.66|
| 12:  2.1252 -  2.0646  1325   151  0.87  19.55   1.00     0.99       5244.85|
| 13:  2.0646 -  2.0104  1023   119  0.87  19.33   1.00     0.97       4102.54|
| 14:  2.0104 -  1.9615   256    22  0.88  18.09   0.98     0.97       3192.78|
|alpha:            min =        0.95 max =            1.03 mean =         0.97|
|beta:             min =     3192.78 max =        14072.77 mean =      8414.87|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.96 mean =        16.87|
|phase err.(test): min =        0.00 max =           89.11 mean =        16.10|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1276   r_free= 0.1778   ksol= 0.32   Bsol= 57.54   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,0.06,0.02,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.273562                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1276   r_free= 0.1778   ksol= 0.32   Bsol= 57.54   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,0.06,0.02,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.273562                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6840 0.99   1464  166 0.0982 0.1326      5.3989      5.6212|
|  2:  4.6840 -  3.7361 0.99   1400  153 0.0906 0.1190      5.4946      5.7311|
|  3:  3.7361 -  3.2692 0.99   1380  149 0.1224 0.1861      5.5903      5.9745|
|  4:  3.2692 -  2.9727 0.99   1367  157 0.1489 0.1818      5.5917       5.761|
|  5:  2.9727 -  2.7610 0.98   1361  148 0.1566 0.2031      5.4851      5.6885|
|  6:  2.7610 -  2.5991 0.99   1357  156 0.1468 0.2259      5.3689      5.5752|
|  7:  2.5991 -  2.4695 0.98   1350  139 0.1444 0.1870      5.2952      5.5026|
|  8:  2.4695 -  2.3624 0.99   1345  155 0.1390 0.1772      5.1803      5.3412|
|  9:  2.3624 -  2.2718 0.99   1348  154 0.1308 0.2118      5.1118      5.3845|
| 10:  2.2718 -  2.1936 0.98   1326  150 0.1317 0.1952      5.0893      5.3885|
| 11:  2.1936 -  2.1252 0.97   1328  140 0.1331 0.2004      5.0453       5.328|
| 12:  2.1252 -  2.0646 0.99   1325  151 0.1316 0.2013       4.989      5.2251|
| 13:  2.0646 -  2.0104 0.75   1023  119 0.1323 0.1881       4.876      5.0816|
| 14:  2.0104 -  1.9615 0.19    256   22 0.1182 0.1803      4.7396      5.0536|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6840  1464   166  0.93  10.04   0.96     0.95       8396.54|
|  2:  4.6840 -  3.7361  1400   153  0.94   9.14   1.00     0.99      10669.19|
|  3:  3.7361 -  3.2692  1380   149  0.91  13.97   1.02     1.03      13447.25|
|  4:  3.2692 -  2.9727  1367   157  0.88  17.73   1.00     0.97      14070.32|
|  5:  2.9727 -  2.7610  1361   148  0.86  19.89   0.99     0.97      12008.78|
|  6:  2.7610 -  2.5991  1357   156  0.87  19.66   0.98     0.94      10012.14|
|  7:  2.5991 -  2.4695  1350   139  0.88  18.96   0.98     0.95       8385.68|
|  8:  2.4695 -  2.3624  1345   155  0.88  18.11   0.99     0.95       6742.89|
|  9:  2.3624 -  2.2718  1348   154  0.88  18.35   1.00     0.95       5897.55|
| 10:  2.2718 -  2.1936  1326   150  0.89  17.75   0.99     0.96       5740.13|
| 11:  2.1936 -  2.1252  1328   140  0.88  19.01   0.98     0.94       5539.85|
| 12:  2.1252 -  2.0646  1325   151  0.87  19.56   0.99     0.98       5254.28|
| 13:  2.0646 -  2.0104  1023   119  0.87  19.33   0.98     0.96       4102.67|
| 14:  2.0104 -  1.9615   256    22  0.88  18.08   0.97     0.96       3185.42|
|alpha:            min =        0.94 max =            1.03 mean =         0.96|
|beta:             min =     3185.42 max =        14070.32 mean =      8521.48|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.76 mean =        16.93|
|phase err.(test): min =        0.00 max =           89.62 mean =        16.21|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.100)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.60    95.03   15.72    None  None   None       |
|    all(noH): 2823   0      0.60    95.03   15.72    None  None   None       |
|    Sol.    : 438    0      3.57    91.03   40.86    None  None   None       |
|    Mac.    : 2385   0      0.60    95.03   11.10    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:     0.601 -  10.044: 1440   |   5:    47.814 -  57.256:   78        |
|      1:    10.044 -  19.486:  788   |   6:    57.256 -  66.699:   64        |
|      2:    19.486 -  28.929:  183   |   7:    66.699 -  76.142:   23        |
|      3:    28.929 -  38.371:  119   |   8:    76.142 -  85.584:   11        |
|      4:    38.371 -  47.814:  112   |   9:    85.584 -  95.027:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 345         
Filter by distance & map next to the model:
   mapped sites are within: 0.513 - 5.789
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 342 from: 345
   mapped sites are within: 0.706 - 5.789

peak=    8.373 closest distance to " CB  VAL A 230 " =    1.451
peak=    8.251 closest distance to " CG2 VAL A 296 " =    1.354
peak=    7.415 closest distance to " O   HOH Z  37 " =    1.781
peak=    6.219 closest distance to " CG  ARG A 138 " =    1.162
peak=    6.130 closest distance to " O   HOH Z 120 " =    1.175
peak=    6.012 closest distance to " O   HOH Z 277 " =    1.648
peak=    5.908 closest distance to " O   HOH Z  11 " =    1.373
peak=    5.891 closest distance to " CG  LEU A   5 " =    1.279
peak=    5.524 closest distance to " O   HOH Z 111 " =    1.965
peak=    5.395 closest distance to " CD2 LEU A   5 " =    1.163
peak=    5.236 closest distance to " O   HOH Z 291 " =    1.551
peak=    5.125 closest distance to " O   HOH Z 186 " =    1.694
peak=    5.081 closest distance to " NH2BARG A 102 " =    1.049
peak=    5.043 closest distance to " O   HOH Z 124 " =    1.463
peak=    5.032 closest distance to " CB  SER A  63 " =    1.329
peak=    4.928 closest distance to " O   HOH Z 112 " =    1.403
peak=    4.902 closest distance to " O  BHOH Z 338 " =    1.233
peak=    4.826 closest distance to " O   HOH Z  61 " =    1.476
peak=    4.785 closest distance to " O   HOH Z 279 " =    1.224
peak=    4.773 closest distance to " CB  GLN A 223 " =    1.539
peak=    4.705 closest distance to " O   HOH Z  80 " =    2.182
peak=    4.687 closest distance to " O   HOH Z 182 " =    1.254
peak=    4.677 closest distance to " O   HOH Z 411 " =    2.921
peak=    4.644 closest distance to " O   HOH Z 278 " =    1.063
peak=    4.608 closest distance to " O   HOH Z 394 " =    1.764
peak=    4.587 closest distance to " CG  PRO A  54 " =    1.217
peak=    4.574 closest distance to " O   HOH Z 247 " =    1.589
peak=    4.569 closest distance to " CB  VAL A 230 " =    1.348
peak=    4.548 closest distance to " O   HOH Z  63 " =    1.518
peak=    4.525 closest distance to " O   HOH Z 183 " =    1.485
peak=    4.503 closest distance to " O   HOH Z  15 " =    2.023
peak=    4.490 closest distance to " O   HOH Z 102 " =    1.326
peak=    4.435 closest distance to " CG2 THR A 221 " =    0.981
peak=    4.428 closest distance to " O   HOH Z 221 " =    1.412
peak=    4.382 closest distance to " O   HOH Z  49 " =    1.000
peak=    4.360 closest distance to " NH1 ARG A  56 " =    1.220
peak=    4.342 closest distance to " CG  PRO A 280 " =    0.902
peak=    4.340 closest distance to " O   HOH Z 178 " =    1.106
peak=    4.338 closest distance to " O   HOH Z 210 " =    1.279
peak=    4.303 closest distance to " O   ASP A 132 " =    3.792
peak=    4.296 closest distance to " CG  PRO A 243 " =    1.206
peak=    4.296 closest distance to " O   HOH Z 410 " =    1.331
peak=    4.274 closest distance to " O   HOH Z 236 " =    1.819
peak=    4.268 closest distance to " O   HOH Z 126 " =    1.940
peak=    4.265 closest distance to " O   HOH Z  68 " =    1.774
peak=    4.265 closest distance to " CD1AILE A 234 " =    1.025
peak=    4.247 closest distance to " O   HOH Z  47 " =    1.819
peak=    4.244 closest distance to " O   HOH Z 163 " =    1.928
peak=    4.236 closest distance to " NH1 ARG A 138 " =    1.030
peak=    4.221 closest distance to " O   HOH Z 276 " =    1.474
peak=    4.220 closest distance to " O   HOH Z   4 " =    1.646
peak=    4.190 closest distance to " O   HOH Z 117 " =    1.103
peak=    4.187 closest distance to " O   HOH Z 374 " =    1.063
peak=    4.186 closest distance to " O   HOH Z 126 " =    2.025
peak=    4.172 closest distance to " O   HOH Z 260 " =    1.347
peak=    4.162 closest distance to " O   HOH Z 272 " =    1.995
peak=    4.161 closest distance to " O   HOH Z 108 " =    1.655
peak=    4.151 closest distance to " O   HOH Z 404 " =    1.478
peak=    4.145 closest distance to " O   HOH Z 389 " =    2.066
peak=    4.144 closest distance to " O   HOH Z  97 " =    1.822
peak=    4.142 closest distance to " O   HOH Z 303 " =    2.288
peak=    4.135 closest distance to " O   HOH Z  92 " =    1.229
peak=    4.113 closest distance to " O   HOH Z 403 " =    1.941
peak=    4.103 closest distance to " O   HOH Z 368 " =    2.345
peak=    4.090 closest distance to " O   PRO A 198 " =    1.492
peak=    4.084 closest distance to " O   HOH Z  78 " =    2.112
peak=    4.052 closest distance to " CB  GLU A 152 " =    1.204
peak=    4.045 closest distance to " O   HOH Z 193 " =    1.853
peak=    4.042 closest distance to " O   HOH Z 386 " =    2.265
peak=    4.041 closest distance to " O   HOH Z 433 " =    1.597
peak=    4.033 closest distance to " O   HOH Z 215 " =    1.581
peak=    4.032 closest distance to " CB  GLN A 183 " =    1.246
peak=    4.030 closest distance to " OE1 GLN A  11 " =    1.893
peak=    4.027 closest distance to " CB  ALA A 100 " =    1.515
peak=    4.022 closest distance to " O   HOH Z 132 " =    1.093
peak=    4.013 closest distance to " O   HOH Z  88 " =    3.233
peak=    4.012 closest distance to " O   SER A  87 " =    2.384
peak=    4.003 closest distance to " O   HOH Z  30 " =    1.767
peak=    4.003 closest distance to " CB  LEU A 228 " =    1.313
peak=    3.991 closest distance to " O   HOH Z 118 " =    1.900
peak=    3.982 closest distance to " O   HOH Z  47 " =    1.551
peak=    3.979 closest distance to " O   HOH Z 134 " =    1.742
peak=    3.975 closest distance to " O   HOH Z 217 " =    1.668
peak=    3.968 closest distance to " CG AARG A 275 " =    1.187
peak=    3.953 closest distance to " CD2 LEU A 228 " =    1.204
peak=    3.952 closest distance to " CG  LEU A 228 " =    1.271
peak=    3.931 closest distance to " OE1 GLN A  58 " =    1.366
peak=    3.930 closest distance to " CD  ARG A 269 " =    0.924
peak=    3.927 closest distance to " CG1 VAL A 153 " =    1.074
peak=    3.920 closest distance to " O   HOH Z  54 " =    1.526
peak=    3.916 closest distance to " CE  LYS A 119 " =    1.116
peak=    3.914 closest distance to " CB  ASN A 187 " =    1.115
peak=    3.908 closest distance to " CB  PRO A  54 " =    0.768
peak=    3.901 closest distance to " O   HOH Z 371 " =    3.082
peak=    3.901 closest distance to " O   HOH Z  40 " =    1.773
peak=    3.893 closest distance to " NE2 GLN A  11 " =    1.155
peak=    3.891 closest distance to " O   HOH Z 232 " =    2.123
peak=    3.885 closest distance to " CB  TYR A 169 " =    0.902
peak=    3.882 closest distance to " CB  LEU A 143 " =    1.117
peak=    3.866 closest distance to " O   HOH Z 368 " =    1.274
peak=    3.850 closest distance to " O   HOH Z 192 " =    1.571
peak=    3.832 closest distance to " O   HOH Z  13 " =    1.978
peak=    3.831 closest distance to " O   HOH Z 281 " =    4.015
peak=    3.829 closest distance to " O   HOH Z  53 " =    2.703
peak=    3.828 closest distance to " CZ  PHE A 192 " =    1.142
peak=    3.823 closest distance to " CA  TYR A  30 " =    1.042
peak=    3.806 closest distance to " OD2 ASP A 286 " =    2.993
peak=    3.805 closest distance to " CB  ASP A 124 " =    0.844
peak=    3.790 closest distance to " CA  ALA A  21 " =    1.350
peak=    3.784 closest distance to " CD1 LEU A 300 " =    1.176
peak=    3.775 closest distance to " CG1 ILE A  33 " =    1.280
peak=    3.775 closest distance to " CB  TRP A 266 " =    1.087
peak=    3.775 closest distance to " O   HOH Z 369 " =    2.008
peak=    3.771 closest distance to " O   HOH Z 400 " =    0.897
peak=    3.768 closest distance to " CD  ARG A  66 " =    2.770
peak=    3.761 closest distance to " CB  VAL A 202 " =    1.480
peak=    3.758 closest distance to " CA  GLY A 196 " =    0.918
peak=    3.751 closest distance to " O   HOH Z 368 " =    2.620
peak=    3.741 closest distance to " N   HIS A 108 " =    1.941
peak=    3.734 closest distance to " O   HOH Z 104 " =    3.353
peak=    3.729 closest distance to " NZ  LYS A 117 " =    3.297
peak=    3.729 closest distance to " CA  ALA A 160 " =    0.999
peak=    3.719 closest distance to " CB  ASN A 148 " =    1.166
peak=    3.714 closest distance to " CD  ARG A 159 " =    0.870
peak=    3.710 closest distance to " O   HOH Z  43 " =    1.659
peak=    3.705 closest distance to " C   SER A  32 " =    1.084
peak=    3.700 closest distance to " O   HOH Z 184 " =    1.582
peak=    3.699 closest distance to " O   ASP A 124 " =    1.183
peak=    3.698 closest distance to " OD1 ASN A  69 " =    2.413
peak=    3.698 closest distance to " O   HOH Z 174 " =    2.140
peak=    3.697 closest distance to " OD1 ASN A 217 " =    1.587
peak=    3.694 closest distance to " CA  LYS A 117 " =    1.205
peak=    3.687 closest distance to " NH1BARG A 145 " =    1.401
peak=    3.683 closest distance to " CD  LYS A 166 " =    1.477
peak=    3.675 closest distance to " CB  ALA A 256 " =    1.271
peak=    3.672 closest distance to " O   HOH Z 243 " =    1.309
peak=    3.670 closest distance to " CG1 ILE A  49 " =    1.618
peak=    3.668 closest distance to " O   HOH Z 284 " =    3.039
peak=    3.666 closest distance to " O   HOH Z  87 " =    1.075
peak=    3.665 closest distance to " O   HOH Z 402 " =    1.461
peak=    3.656 closest distance to " CB  TRP A 179 " =    1.346
peak=    3.656 closest distance to " O   HOH Z 180 " =    2.177
peak=    3.654 closest distance to " O   HOH Z 128 " =    2.205
peak=    3.649 closest distance to " CG  GLN A  88 " =    1.022
peak=    3.643 closest distance to " O   ASN A 301 " =    2.564
peak=    3.634 closest distance to " O   HOH Z 133 " =    2.083
peak=    3.634 closest distance to " O   HOH Z 422 " =    2.570
peak=    3.633 closest distance to " CB  GLU A 128 " =    1.261
peak=    3.628 closest distance to " CB  PRO A 198 " =    0.983
peak=    3.627 closest distance to " O   HOH Z 411 " =    1.390
peak=    3.625 closest distance to " O   HOH Z 240 " =    1.944
peak=    3.625 closest distance to " O   HOH Z 135 " =    1.975
peak=    3.622 closest distance to " O   HOH Z 196 " =    1.340
peak=    3.617 closest distance to " O   HOH Z 329 " =    3.754
peak=    3.617 closest distance to " CG  PRO A 198 " =    1.626
peak=    3.609 closest distance to " O   HOH Z 427 " =    3.265
peak=    3.608 closest distance to " O   HOH Z 131 " =    2.390
peak=    3.605 closest distance to " OE1 GLN A  58 " =    5.661
peak=    3.600 closest distance to " O   HOH Z  99 " =    2.605
peak=    3.599 closest distance to " O   HOH Z 118 " =    1.693
peak=    3.585 closest distance to " O   HOH Z  58 " =    1.773
peak=    3.579 closest distance to " CA  ALA A 295 " =    1.049
peak=    3.573 closest distance to " CB  ARG A 275 " =    0.884
peak=    3.566 closest distance to " CG2BVAL A  41 " =    1.184
peak=    3.560 closest distance to " CB  GLU A 277 " =    3.748
peak=    3.557 closest distance to " CA  GLU A 152 " =    0.900
peak=    3.553 closest distance to " O   HOH Z  44 " =    1.794
peak=    3.549 closest distance to " O   HOH Z 149 " =    1.491
peak=    3.548 closest distance to " NH2 ARG A 156 " =    1.155
peak=    3.543 closest distance to " O   HOH Z 203 " =    1.658
peak=    3.543 closest distance to " N   ASN A  39 " =    1.294
peak=    3.542 closest distance to " O   ALA A 165 " =    1.288
peak=    3.541 closest distance to " O   HOH Z 136 " =    1.376
peak=    3.536 closest distance to " CD1 LEU A   5 " =    1.474
peak=    3.535 closest distance to " CG2 THR A  42 " =    0.889
peak=    3.532 closest distance to " CG1BVAL A 121 " =    1.294
peak=    3.529 closest distance to " CB  GLN A 194 " =    0.857
peak=    3.526 closest distance to " O   HOH Z  21 " =    1.919
peak=    3.525 closest distance to " O   HOH Z 392 " =    1.192
peak=    3.525 closest distance to " O   HOH Z 197 " =    2.161
peak=    3.524 closest distance to " O   HOH Z 132 " =    2.477
peak=    3.518 closest distance to " CD1 TRP A 266 " =    1.064
peak=    3.510 closest distance to " O   HOH Z 279 " =    2.253
peak=    3.506 closest distance to " CA  ASP A 140 " =    1.285
peak=    3.504 closest distance to " O   HOH Z  54 " =    2.477
peak=    3.502 closest distance to " NH2BARG A 145 " =    2.079
peak=    3.499 closest distance to " CB  SER A 141 " =    0.983
peak=    3.497 closest distance to " O   HOH Z 150 " =    3.242
peak=    3.493 closest distance to " N   TYR A  15 " =    0.886
peak=    3.480 closest distance to " CA  LEU A 101 " =    1.600
peak=    3.477 closest distance to " CA  ILE A  33 " =    1.581
peak=    3.472 closest distance to " O   HOH Z  48 " =    1.853
peak=    3.470 closest distance to " CG  PRO A 213 " =    1.299
peak=    3.467 closest distance to " O   HOH Z  69 " =    1.301
peak=    3.466 closest distance to " O   HOH Z 416 " =    1.155
peak=    3.465 closest distance to " CB  ASP A 140 " =    0.715
peak=    3.453 closest distance to " O   HOH Z 431 " =    1.228
peak=    3.453 closest distance to " O   HOH Z 426 " =    1.435
peak=    3.450 closest distance to " O   HOH Z 374 " =    3.092
peak=    3.450 closest distance to " CG2 THR A 220 " =    0.895
peak=    3.445 closest distance to " O   HOH Z  50 " =    2.055
peak=    3.444 closest distance to " O   HOH Z 346 " =    1.467
peak=    3.439 closest distance to " CB  ARG A 259 " =    1.860
peak=    3.433 closest distance to " O   HOH Z 387 " =    2.543
peak=    3.429 closest distance to " O   HOH Z  44 " =    2.520
peak=    3.428 closest distance to " CG2 ILE A 234 " =    1.003
peak=    3.425 closest distance to " O   HOH Z 177 " =    1.186
peak=    3.421 closest distance to " OG BSER A 164 " =    2.002
peak=    3.419 closest distance to " CG2AVAL A  72 " =    1.802
peak=    3.414 closest distance to " O   HOH Z 116 " =    1.645
peak=    3.405 closest distance to " CD2 LEU A 255 " =    1.459
peak=    3.392 closest distance to " O   HOH Z 359 " =    1.994
peak=    3.391 closest distance to " O   HOH Z 174 " =    1.403
peak=    3.391 closest distance to " O   HOH Z  78 " =    1.296
peak=    3.390 closest distance to " CB  VAL A 265 " =    1.330
peak=    3.387 closest distance to " O   HOH Z 263 " =    1.497
peak=    3.383 closest distance to " CB  SER A   3 " =    1.559
peak=    3.382 closest distance to " O   VAL A  72 " =    3.414
peak=    3.378 closest distance to " O   HOH Z 193 " =    1.577
peak=    3.376 closest distance to " CD  LYS A  76 " =    2.008
peak=    3.370 closest distance to " CD  LYS A 119 " =    1.303
peak=    3.369 closest distance to " CA  ARG A  66 " =    0.785
peak=    3.367 closest distance to " O   HOH Z  89 " =    3.799
peak=    3.365 closest distance to " O   HOH Z 344 " =    2.807
peak=    3.363 closest distance to " O   HOH Z  59 " =    2.161
peak=    3.357 closest distance to " O   HOH Z 327 " =    2.581
peak=    3.357 closest distance to " O   HOH Z 119 " =    2.275
peak=    3.357 closest distance to " CG2 THR A 264 " =    0.874
peak=    3.356 closest distance to " O   HOH Z 395 " =    1.261
peak=    3.352 closest distance to " O   HOH Z 173 " =    2.066
peak=    3.346 closest distance to " O   GLN A 278 " =    1.128
peak=    3.343 closest distance to " CB  TRP A 179 " =    1.589
peak=    3.342 closest distance to " CZ3 TRP A  92 " =    1.221
peak=    3.339 closest distance to " O   HOH Z 409 " =    3.079
peak=    3.336 closest distance to " O   HOH Z 316 " =    2.964
peak=    3.335 closest distance to " O   HOH Z 109 " =    2.318
peak=    3.334 closest distance to " O   HOH Z 298 " =    1.737
peak=    3.333 closest distance to " O   HOH Z 261 " =    1.777
peak=    3.325 closest distance to " NH2BARG A 190 " =    1.703
peak=    3.324 closest distance to " CD  ARG A 138 " =    1.215
peak=    3.319 closest distance to " O   ALA A 158 " =    1.214
peak=    3.316 closest distance to " CB  MET A  47 " =    1.150
peak=    3.316 closest distance to " CB  TYR A  30 " =    1.123
peak=    3.314 closest distance to " CB  ALA A  71 " =    1.366
peak=    3.313 closest distance to " OE1 GLU A   2 " =    2.162
peak=    3.310 closest distance to " O   HOH Z 151 " =    1.922
peak=    3.306 closest distance to " NZ  LYS A 193 " =    1.433
peak=    3.305 closest distance to " O   GLY A  91 " =    1.288
peak=    3.304 closest distance to " CD  PRO A  54 " =    1.086
peak=    3.303 closest distance to " CA  SER A  87 " =    0.797
peak=    3.302 closest distance to " CA  ARG A  36 " =    1.167
peak=    3.301 closest distance to " O   HOH Z 172 " =    2.156
peak=    3.301 closest distance to " CA  TYR A 116 " =    1.608
peak=    3.299 closest distance to " O   HOH Z 172 " =    5.789
peak=    3.298 closest distance to " O   HOH Z 345 " =    3.628
peak=    3.298 closest distance to " O   HOH Z   1 " =    2.520
peak=    3.298 closest distance to " NE AARG A 275 " =    1.416
peak=    3.295 closest distance to " CA  THR A 221 " =    0.920
peak=    3.295 closest distance to " O   HOH Z 423 " =    3.302
peak=    3.293 closest distance to " CB  GLN A  58 " =    0.782
peak=    3.286 closest distance to " CA  MET A  40 " =    1.120
peak=    3.285 closest distance to " CE1 PHE A 208 " =    1.078
peak=    3.285 closest distance to " CG  LEU A 167 " =    1.171
peak=    3.284 closest distance to " CG2AVAL A 121 " =    2.156
peak=    3.280 closest distance to " O   HOH Z 374 " =    2.539
peak=    3.278 closest distance to " O   HOH Z 313 " =    1.966
peak=    3.276 closest distance to " O   HOH Z 272 " =    2.504
peak=    3.273 closest distance to " O   HOH Z 271 " =    2.160
peak=    3.273 closest distance to " O   HOH Z 145 " =    1.800
peak=    3.269 closest distance to " C   VAL A 265 " =    1.208
peak=    3.269 closest distance to " O   HOH Z 108 " =    2.058
peak=    3.267 closest distance to " NE AARG A 102 " =    1.361
peak=    3.264 closest distance to " O   HOH Z 290 " =    1.426
peak=    3.262 closest distance to " CB  ALA A 104 " =    1.033
peak=    3.262 closest distance to " O   HOH Z 425 " =    1.508
peak=    3.260 closest distance to " NH1AARG A 145 " =    0.999
peak=    3.258 closest distance to " O   HOH Z 355 " =    1.891
peak=    3.257 closest distance to " CA  LEU A 282 " =    1.084
peak=    3.255 closest distance to " O   HOH Z  48 " =    1.768
peak=    3.254 closest distance to " O   HOH Z 225 " =    2.027
peak=    3.252 closest distance to " O   THR A  31 " =    1.499
peak=    3.252 closest distance to " OG  SER A  97 " =    3.357
peak=    3.251 closest distance to " O   HOH Z 189 " =    2.620
peak=    3.251 closest distance to " O   HOH Z 423 " =    1.797
peak=    3.248 closest distance to " CA  GLN A 223 " =    0.840
peak=    3.244 closest distance to " CB  GLU A 277 " =    0.837
peak=    3.242 closest distance to " CB  ALA A 248 " =    1.029
peak=    3.235 closest distance to " O   HOH Z 377 " =    1.610
peak=    3.234 closest distance to " O   HOH Z 128 " =    1.770
peak=    3.231 closest distance to " CB  THR A 235 " =    1.280
peak=    3.225 closest distance to " O   HOH Z 156 " =    3.023
peak=    3.223 closest distance to " CB  LYS A 193 " =    1.150
peak=    3.221 closest distance to " CA  GLY A  75 " =    1.321
peak=    3.216 closest distance to " O   HOH Z 207 " =    2.643
peak=    3.203 closest distance to " CB  ARG A  56 " =    0.964
peak=    3.200 closest distance to " CA  ASN A 284 " =    1.097
peak=    3.195 closest distance to " CE BMET A  47 " =    1.350
peak=    3.193 closest distance to " CA  ALA A 291 " =    1.005
peak=    3.190 closest distance to " CA  THR A 246 " =    1.184
peak=    3.175 closest distance to " NE2 HIS A 115 " =    0.880
peak=    3.168 closest distance to " CB  ARG A  79 " =    1.574
peak=    3.168 closest distance to " CA  ASP A 162 " =    1.115
peak=    3.159 closest distance to " CB  PHE A  59 " =    1.068
peak=    3.156 closest distance to " CA  ALA A  51 " =    1.087
peak=    3.152 closest distance to " O   HOH Z 155 " =    1.552
peak=    3.148 closest distance to " OG  SER A  22 " =    2.948
peak=    3.145 closest distance to " CD ALYS A 290 " =    1.076
peak=    3.141 closest distance to " CB  ALA A 248 " =    1.361
peak=    3.140 closest distance to " CA  LYS A 181 " =    1.013
peak=    3.132 closest distance to " N   LYS A 166 " =    0.849
peak=    3.131 closest distance to " CG1 VAL A 174 " =    1.187
peak=    3.130 closest distance to " NH1 ARG A 269 " =    0.850
peak=    3.129 closest distance to " CG2 VAL A 112 " =    1.556
peak=    3.129 closest distance to " O   HOH Z 132 " =    2.632
peak=    3.128 closest distance to " O   HOH Z 434 " =    2.739
peak=    3.124 closest distance to " ND2 ASN A  45 " =    1.589
peak=    3.123 closest distance to " O   HOH Z 189 " =    1.496
peak=    3.119 closest distance to " N   SER A 164 " =    1.029
peak=    3.118 closest distance to " CG BARG A 275 " =    1.543
peak=    3.116 closest distance to " CB  ALA A  34 " =    0.897
peak=    3.104 closest distance to " CA  ASP A 191 " =    0.836
peak=    3.098 closest distance to " O   HOH Z 303 " =    1.635
peak=    3.094 closest distance to " O   HOH Z 244 " =    1.613
peak=    3.090 closest distance to " O   HOH Z   1 " =    2.355
peak=    3.085 closest distance to " O   HOH Z 417 " =    1.145
peak=    3.082 closest distance to " CA  ILE A 263 " =    0.958
peak=    3.078 closest distance to " O   HOH Z 213 " =    1.761
peak=    3.076 closest distance to " O   HOH Z 175 " =    3.590
peak=    3.075 closest distance to " O   HOH Z 185 " =    1.817
peak=    3.073 closest distance to " O   HOH Z 407 " =    3.401
peak=    3.073 closest distance to " CD1 LEU A 228 " =    1.207
peak=    3.067 closest distance to " CD1 LEU A 101 " =    1.196
peak=    3.066 closest distance to " O   HOH Z 368 " =    3.681
peak=    3.066 closest distance to " CD  ARG A  14 " =    1.323
peak=    3.062 closest distance to " CB  MET A 105 " =    1.208
peak=    3.038 closest distance to " CG  GLN A  77 " =    0.706
peak=    3.033 closest distance to " CB  ASP A 107 " =    1.081
peak=    3.032 closest distance to " O   HOH Z 140 " =    4.723
peak=    3.032 closest distance to " CD2 TYR A  15 " =    1.542
peak=    3.022 closest distance to " O   HOH Z 234 " =    1.711
peak=    3.019 closest distance to " O   HOH Z 407 " =    2.777
peak=    3.018 closest distance to " O   HOH Z  93 " =    2.917

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 229         
Filter by distance & map next to the model:
   mapped sites are within: 0.540 - 5.372
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 225 from: 229
   mapped sites are within: 0.728 - 5.372

peak=   -5.035 closest distance to " CG2 VAL A 230 " =    0.902
peak=   -4.653 closest distance to " O   HOH Z 231 " =    1.253
peak=   -4.549 closest distance to " O   HOH Z 221 " =    1.050
peak=   -4.532 closest distance to " O   HOH Z 210 " =    0.792
peak=   -4.413 closest distance to " O   HOH Z 151 " =    1.165
peak=   -4.411 closest distance to " O   HOH Z 177 " =    1.053
peak=   -4.400 closest distance to " CG2 VAL A 112 " =    2.461
peak=   -4.367 closest distance to " O   HOH Z  52 " =    2.212
peak=   -4.313 closest distance to " O   HOH Z 184 " =    0.932
peak=   -4.290 closest distance to " O   HOH Z  19 " =    1.884
peak=   -4.264 closest distance to " CD  ARG A 138 " =    1.452
peak=   -4.236 closest distance to " OG ASER A 134 " =    1.236
peak=   -4.208 closest distance to " O   HOH Z 290 " =    0.992
peak=   -4.182 closest distance to " O   HOH Z  37 " =    3.637
peak=   -4.134 closest distance to " O   HOH Z  13 " =    1.276
peak=   -4.076 closest distance to " O   HOH Z  92 " =    1.346
peak=   -4.071 closest distance to " CG  ASP A 231 " =    0.791
peak=   -4.063 closest distance to " O   HOH Z 166 " =    1.850
peak=   -3.997 closest distance to " O   HOH Z  71 " =    0.831
peak=   -3.984 closest distance to " CB  GLN A  55 " =    1.356
peak=   -3.971 closest distance to " O   HOH Z  17 " =    1.245
peak=   -3.963 closest distance to " NE2 GLN A  88 " =    0.951
peak=   -3.957 closest distance to " N   ALA A 226 " =    2.155
peak=   -3.932 closest distance to " CD  LYS A 289 " =    2.404
peak=   -3.892 closest distance to " O   HOH Z 103 " =    2.302
peak=   -3.877 closest distance to " C   ASN A 187 " =    1.788
peak=   -3.872 closest distance to " O   HOH Z 274 " =    2.762
peak=   -3.867 closest distance to " N   GLN A  58 " =    1.514
peak=   -3.854 closest distance to " O   HOH Z 241 " =    1.060
peak=   -3.844 closest distance to " CD2 LEU A 237 " =    2.738
peak=   -3.841 closest distance to " O   HOH Z 243 " =    1.731
peak=   -3.829 closest distance to " O   HOH Z 266 " =    4.251
peak=   -3.817 closest distance to " NE2 GLN A  55 " =    2.169
peak=   -3.813 closest distance to " OG1 THR A  82 " =    2.089
peak=   -3.813 closest distance to " NH2 ARG A  66 " =    1.389
peak=   -3.794 closest distance to " CG  ARG A 138 " =    0.979
peak=   -3.789 closest distance to " O   HOH Z  38 " =    1.059
peak=   -3.788 closest distance to " O   HOH Z 416 " =    0.870
peak=   -3.785 closest distance to " CD1 PHE A  59 " =    1.868
peak=   -3.772 closest distance to " OG  SER A  63 " =    1.303
peak=   -3.771 closest distance to " CE  MET A  93 " =    1.215
peak=   -3.763 closest distance to " CZ  ARG A  66 " =    0.728
peak=   -3.762 closest distance to " OE1 GLN A  88 " =    0.979
peak=   -3.762 closest distance to " O   HOH Z 377 " =    1.770
peak=   -3.743 closest distance to " CD2 LEU A 143 " =    2.502
peak=   -3.737 closest distance to " CG  MET A 105 " =    0.908
peak=   -3.736 closest distance to " O   ILE A 109 " =    2.756
peak=   -3.704 closest distance to " O   GLY A 118 " =    2.295
peak=   -3.673 closest distance to " O   HOH Z 380 " =    4.477
peak=   -3.661 closest distance to " CG  ARG A 269 " =    2.293
peak=   -3.641 closest distance to " OE2 GLU A   2 " =    1.393
peak=   -3.613 closest distance to " O   HOH Z 179 " =    2.251
peak=   -3.594 closest distance to " OG1 THR A   4 " =    1.961
peak=   -3.584 closest distance to " O   HOH Z 222 " =    1.164
peak=   -3.579 closest distance to " O   HOH Z  55 " =    2.535
peak=   -3.569 closest distance to " N   ALA A  43 " =    2.514
peak=   -3.568 closest distance to " C   ALA A 158 " =    1.282
peak=   -3.561 closest distance to " OD2 ASP A 171 " =    1.803
peak=   -3.557 closest distance to " O   HOH Z 132 " =    1.031
peak=   -3.557 closest distance to " CD1 LEU A 101 " =    2.592
peak=   -3.553 closest distance to " O   HOH Z 189 " =    2.347
peak=   -3.552 closest distance to " CD2 LEU A 167 " =    1.814
peak=   -3.541 closest distance to " O   HOH Z  10 " =    1.615
peak=   -3.532 closest distance to " O   HOH Z  60 " =    2.004
peak=   -3.518 closest distance to " OD1 ASN A  39 " =    2.238
peak=   -3.515 closest distance to " O   HOH Z  94 " =    2.378
peak=   -3.510 closest distance to " O   HOH Z 385 " =    3.970
peak=   -3.504 closest distance to " O   GLY A 211 " =    1.579
peak=   -3.497 closest distance to " CG  GLU A  53 " =    1.539
peak=   -3.494 closest distance to " C   GLY A 133 " =    1.218
peak=   -3.482 closest distance to " CA  SER A 164 " =    2.025
peak=   -3.466 closest distance to " OG  SER A  87 " =    1.559
peak=   -3.464 closest distance to " O   HOH Z 156 " =    1.551
peak=   -3.462 closest distance to " O   HOH Z  37 " =    1.563
peak=   -3.458 closest distance to " O   HOH Z 124 " =    1.345
peak=   -3.452 closest distance to " C   LEU A 101 " =    0.954
peak=   -3.448 closest distance to " O   HOH Z 423 " =    0.975
peak=   -3.442 closest distance to " OG  SER A  97 " =    2.253
peak=   -3.436 closest distance to " CD  ARG A 195 " =    5.106
peak=   -3.432 closest distance to " CG  ASN A  45 " =    1.745
peak=   -3.428 closest distance to " O   HOH Z 120 " =    3.905
peak=   -3.427 closest distance to " O   HOH Z 283 " =    2.094
peak=   -3.416 closest distance to " O   HOH Z 336 " =    5.372
peak=   -3.415 closest distance to " CD2 LEU A 300 " =    2.742
peak=   -3.415 closest distance to " CA  GLY A  98 " =    2.159
peak=   -3.408 closest distance to " O   HOH Z 377 " =    0.782
peak=   -3.406 closest distance to " CG  ARG A 219 " =    2.471
peak=   -3.405 closest distance to " O   HOH Z  97 " =    1.255
peak=   -3.404 closest distance to " CD  GLN A 223 " =    0.781
peak=   -3.404 closest distance to " NH2AARG A 275 " =    5.370
peak=   -3.403 closest distance to " O   MET A  47 " =    2.528
peak=   -3.401 closest distance to " OG BSER A 134 " =    1.927
peak=   -3.400 closest distance to " CB  GLU A 277 " =    1.321
peak=   -3.396 closest distance to " CB  ALA A 227 " =    2.413
peak=   -3.390 closest distance to " O   HOH Z 292 " =    1.699
peak=   -3.390 closest distance to " N   LEU A 261 " =    1.301
peak=   -3.388 closest distance to " ND2 ASN A  45 " =    1.029
peak=   -3.387 closest distance to " O   HOH Z 231 " =    0.993
peak=   -3.387 closest distance to " CZ  TYR A 172 " =    1.732
peak=   -3.380 closest distance to " O   HOH Z 221 " =    1.634
peak=   -3.379 closest distance to " O   HOH Z  98 " =    1.454
peak=   -3.378 closest distance to " CD  ARG A 156 " =    1.936
peak=   -3.374 closest distance to " O   PRO A 198 " =    1.352
peak=   -3.373 closest distance to " O   HOH Z  39 " =    2.097
peak=   -3.372 closest distance to " CE2 TYR A  30 " =    2.804
peak=   -3.368 closest distance to " O   HOH Z  43 " =    1.666
peak=   -3.366 closest distance to " OG  SER A  26 " =    1.293
peak=   -3.365 closest distance to " O   HOH Z  69 " =    0.934
peak=   -3.358 closest distance to " O   HOH Z 392 " =    0.782
peak=   -3.358 closest distance to " O   SER A 135 " =    1.496
peak=   -3.357 closest distance to " CG2 THR A 221 " =    2.351
peak=   -3.355 closest distance to " O   HOH Z  11 " =    1.590
peak=   -3.354 closest distance to " O   HOH Z 275 " =    1.580
peak=   -3.352 closest distance to " CA  ASP A 286 " =    2.756
peak=   -3.349 closest distance to " CD1 TRP A 179 " =    1.111
peak=   -3.349 closest distance to " O   HOH Z 435 " =    2.525
peak=   -3.346 closest distance to " CA  ASN A 127 " =    1.017
peak=   -3.343 closest distance to " O   HOH Z 120 " =    1.108
peak=   -3.340 closest distance to " NH1 ARG A 195 " =    1.073
peak=   -3.334 closest distance to " O   LEU A 255 " =    1.777
peak=   -3.333 closest distance to " CG1 VAL A 296 " =    1.401
peak=   -3.329 closest distance to " O   HOH Z 246 " =    1.186
peak=   -3.328 closest distance to " N   THR A 235 " =    1.260
peak=   -3.325 closest distance to " O   HOH Z 351 " =    1.589
peak=   -3.324 closest distance to " O   HOH Z 156 " =    3.692
peak=   -3.310 closest distance to " O   HOH Z 402 " =    1.042
peak=   -3.309 closest distance to " CG  TYR A 172 " =    2.244
peak=   -3.303 closest distance to " CD1 TYR A 247 " =    2.354
peak=   -3.300 closest distance to " NE1 TRP A 274 " =    1.245
peak=   -3.292 closest distance to " O   HOH Z 117 " =    1.525
peak=   -3.289 closest distance to " CE2 TYR A 293 " =    2.642
peak=   -3.287 closest distance to " O   ALA A 100 " =    2.341
peak=   -3.272 closest distance to " O   ALA A 161 " =    1.653
peak=   -3.269 closest distance to " O   HOH Z 147 " =    2.079
peak=   -3.268 closest distance to " CE3 TRP A 150 " =    2.002
peak=   -3.266 closest distance to " CB  SER A  63 " =    3.284
peak=   -3.265 closest distance to " CB  PRO A 163 " =    2.729
peak=   -3.264 closest distance to " O   HOH Z 252 " =    0.879
peak=   -3.264 closest distance to " C   GLY A  23 " =    2.288
peak=   -3.262 closest distance to " CA  GLY A 203 " =    2.304
peak=   -3.262 closest distance to " NE2 GLN A  73 " =    1.584
peak=   -3.252 closest distance to " CZ3 TRP A  92 " =    1.174
peak=   -3.248 closest distance to " N   THR A 157 " =    1.635
peak=   -3.248 closest distance to " CE  MET A 105 " =    2.304
peak=   -3.246 closest distance to " C   HIS A 108 " =    1.125
peak=   -3.245 closest distance to " CB  CYS A 254 " =    2.263
peak=   -3.244 closest distance to " CD1 LEU A 228 " =    2.584
peak=   -3.242 closest distance to " O   HOH Z 396 " =    1.687
peak=   -3.239 closest distance to " OE1 GLN A 278 " =    1.272
peak=   -3.237 closest distance to " O   HOH Z 306 " =    2.991
peak=   -3.236 closest distance to " CB  ALA A 114 " =    2.192
peak=   -3.235 closest distance to " NE2 GLN A  58 " =    0.766
peak=   -3.231 closest distance to " O   HOH Z 213 " =    1.512
peak=   -3.231 closest distance to " CG1 VAL A  78 " =    2.377
peak=   -3.230 closest distance to " CG  ARG A 259 " =    2.894
peak=   -3.229 closest distance to " CA  GLY A 133 " =    2.276
peak=   -3.228 closest distance to " CG2 VAL A 296 " =    0.815
peak=   -3.227 closest distance to " O   HOH Z  92 " =    1.245
peak=   -3.225 closest distance to " O   HOH Z 186 " =    1.421
peak=   -3.224 closest distance to " CA  TYR A  68 " =    2.834
peak=   -3.224 closest distance to " O   ASN A 301 " =    1.278
peak=   -3.222 closest distance to " CA  VAL A 232 " =    2.327
peak=   -3.220 closest distance to " O   ALA A 160 " =    1.163
peak=   -3.218 closest distance to " O   HOH Z 345 " =    4.652
peak=   -3.218 closest distance to " NH1 ARG A  56 " =    2.321
peak=   -3.211 closest distance to " O   HOH Z 259 " =    0.781
peak=   -3.208 closest distance to " O   SER A 276 " =    1.545
peak=   -3.208 closest distance to " CA  ASP A 298 " =    1.087
peak=   -3.206 closest distance to " N   THR A 220 " =    2.275
peak=   -3.203 closest distance to " O   HOH Z 325 " =    1.515
peak=   -3.201 closest distance to " O   HOH Z 109 " =    0.873
peak=   -3.201 closest distance to " O   HOH Z 234 " =    4.350
peak=   -3.196 closest distance to " O   HOH Z 227 " =    1.136
peak=   -3.196 closest distance to " CD  ARG A  14 " =    3.133
peak=   -3.195 closest distance to " CG  GLN A  58 " =    1.106
peak=   -3.189 closest distance to " O   HOH Z 265 " =    1.523
peak=   -3.189 closest distance to " O   HOH Z 108 " =    2.350
peak=   -3.188 closest distance to " O   HOH Z 430 " =    1.403
peak=   -3.184 closest distance to " CD2 TYR A 293 " =    2.109
peak=   -3.183 closest distance to " O   HOH Z 402 " =    1.332
peak=   -3.182 closest distance to " O   HOH Z 427 " =    1.311
peak=   -3.180 closest distance to " O   HOH Z 367 " =    1.487
peak=   -3.179 closest distance to " O   HOH Z  48 " =    0.855
peak=   -3.173 closest distance to " OD2 ASP A 286 " =    2.671
peak=   -3.172 closest distance to " O   HOH Z 423 " =    2.153
peak=   -3.172 closest distance to " O   HOH Z 208 " =    1.384
peak=   -3.171 closest distance to " O   VAL A  67 " =    2.658
peak=   -3.171 closest distance to " O   HOH Z  56 " =    1.146
peak=   -3.170 closest distance to " CG1 VAL A 112 " =    2.764
peak=   -3.159 closest distance to " O   GLY A 196 " =    1.262
peak=   -3.158 closest distance to " CD1 ILE A  33 " =    2.392
peak=   -3.154 closest distance to " CD1 ILE A 151 " =    2.192
peak=   -3.147 closest distance to " O   HOH Z 185 " =    2.070
peak=   -3.143 closest distance to " NE  ARG A 259 " =    1.228
peak=   -3.142 closest distance to " CD2 LEU A 237 " =    2.779
peak=   -3.140 closest distance to " OD1 ASN A 148 " =    1.514
peak=   -3.138 closest distance to " N   GLN A  77 " =    1.630
peak=   -3.133 closest distance to " CA  GLY A 133 " =    1.917
peak=   -3.132 closest distance to " O   ALA A   1 " =    1.865
peak=   -3.132 closest distance to " O   VAL A 121 " =    0.966
peak=   -3.132 closest distance to " CD2 LEU A 237 " =    2.740
peak=   -3.126 closest distance to " CB  PRO A 243 " =    2.805
peak=   -3.124 closest distance to " CG  TRP A 266 " =    1.779
peak=   -3.121 closest distance to " NE2 HIS A  86 " =    0.970
peak=   -3.119 closest distance to " CH2 TRP A 179 " =    1.078
peak=   -3.117 closest distance to " O   HOH Z 191 " =    5.257
peak=   -3.112 closest distance to " O   HOH Z  16 " =    2.412
peak=   -3.112 closest distance to " SG  CYS A 168 " =    1.077
peak=   -3.109 closest distance to " ND2 ASN A  60 " =    1.613
peak=   -3.100 closest distance to " CB  ALA A 100 " =    2.115
peak=   -3.099 closest distance to " OE2 GLU A  44 " =    1.009
peak=   -3.086 closest distance to " O   VAL A 174 " =    2.114
peak=   -3.083 closest distance to " NZ  LYS A 117 " =    1.698
peak=   -3.077 closest distance to " O   HOH Z 250 " =    1.599
peak=   -3.077 closest distance to " CD1 ILE A 263 " =    2.372
peak=   -3.070 closest distance to " OG  SER A  62 " =    4.561
peak=   -3.059 closest distance to " O   HOH Z 171 " =    2.364
peak=   -3.055 closest distance to " O   HOH Z 416 " =    1.607
peak=   -3.052 closest distance to " ND2 ASN A  60 " =    1.595
peak=   -3.045 closest distance to " O   HOH Z  30 " =    0.864
peak=   -3.040 closest distance to " O   ALA A  34 " =    2.090
peak=   -3.037 closest distance to " CD  LYS A 119 " =    0.994
peak=   -3.031 closest distance to " CD2 LEU A   5 " =    1.066
peak=   -3.027 closest distance to " CB  PRO A  54 " =    2.379
peak=   -3.019 closest distance to " O   HOH Z  88 " =    2.047

================= 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    :  0.5046 0.5014   6.304145e+00   6.297270e+00
   1_bss:  0.4976 0.4897   6.303664e+00   6.292363e+00
   1_xyz:  0.4405 0.4647   5.788021e+00   5.807337e+00
   1_adp:  0.4061 0.4567   6.190293e+00   6.253080e+00
   1_occ:  0.4059 0.4579   6.189455e+00   6.253261e+00
   2_bss:  0.4052 0.4538   6.190998e+00   6.252669e+00
   2_xyz:  0.3291 0.4013   6.053474e+00   6.184044e+00
   2_adp:  0.3077 0.3820   6.005256e+00   6.150417e+00
   2_occ:  0.3075 0.3819   6.004371e+00   6.150250e+00
   3_bss:  0.3047 0.3790   6.004680e+00   6.150010e+00
   3_xyz:  0.2297 0.2890   5.758644e+00   5.946228e+00
   3_adp:  0.2059 0.2665   5.670103e+00   5.875666e+00
   3_occ:  0.2056 0.2663   5.669422e+00   5.874952e+00
   4_bss:  0.2042 0.2638   5.668146e+00   5.870902e+00
   4_xyz:  0.1654 0.2212   5.484059e+00   5.704440e+00
   4_adp:  0.1574 0.2120   5.444926e+00   5.665599e+00
   4_occ:  0.1572 0.2118   5.444362e+00   5.664774e+00
   5_bss:  0.1574 0.2121   5.446376e+00   5.665838e+00
   5_xyz:  0.1327 0.1824   5.299140e+00   5.534273e+00
   5_adp:  0.1270 0.1769   5.269686e+00   5.509195e+00
   5_occ:  0.1270 0.1768   5.269089e+00   5.508299e+00
   5_bss:  0.1276 0.1778   5.273562e+00   5.511658e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   8.472   8.808   7.252   0.000   0.000   0.000
   1_xyz:  0.300  20.000   8.472   8.808   7.252   0.000   0.000   0.000
   1_adp:  0.300  20.000   8.472   8.808   7.252   0.000   0.000   0.000
   1_occ:  0.300  20.000   8.472   8.808   7.252   0.000   0.000   0.000
   2_bss:  0.326  43.881   5.313   5.761   5.213   0.000   0.000   0.000
   2_xyz:  0.326  43.881   5.313   5.761   5.213   0.000   0.000   0.000
   2_adp:  0.326  43.881   5.313   5.761   5.213   0.000   0.000   0.000
   2_occ:  0.326  43.881   5.313   5.761   5.213   0.000   0.000   0.000
   3_bss:  0.312  63.863   2.766   2.895   2.563   0.000   0.000   0.000
   3_xyz:  0.312  63.863   2.766   2.895   2.563   0.000   0.000   0.000
   3_adp:  0.312  63.863   2.766   2.895   2.563   0.000   0.000   0.000
   3_occ:  0.312  63.863   2.766   2.895   2.563   0.000   0.000   0.000
   4_bss:  0.322  59.434   1.132   1.395   0.886   0.000   0.000   0.000
   4_xyz:  0.322  59.434   1.132   1.395   0.886   0.000   0.000   0.000
   4_adp:  0.322  59.434   1.132   1.395   0.886   0.000   0.000   0.000
   4_occ:  0.322  59.434   1.132   1.395   0.886   0.000   0.000   0.000
   5_bss:  0.328  60.998   0.366   0.649   0.406   0.000   0.000   0.000
   5_xyz:  0.328  60.998   0.366   0.649   0.406   0.000   0.000   0.000
   5_adp:  0.328  60.998   0.366   0.649   0.406   0.000   0.000   0.000
   5_occ:  0.328  60.998   0.366   0.649   0.406   0.000   0.000   0.000
   5_bss:  0.323  57.538  -0.082   0.062   0.021   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.310 0.3238  0.3846    82059.702
   1_bss:  65.417 0.3203  0.4697    79258.870
   1_xyz:  61.854 0.3648  0.5182    69168.547
   1_adp:  59.477 0.3952  0.6194    64719.180
   1_occ:  59.384 0.3965  0.6216    64794.739
   2_bss:  59.534 0.3942  0.5701    64543.101
   2_xyz:  47.308 0.5509  0.8204    48631.613
   2_adp:  43.316 0.6006  0.8922    42524.379
   2_occ:  43.268 0.6011  0.8932    42442.587
   3_bss:  43.088 0.6033  0.8175    42292.129
   3_xyz:  30.045 0.7557  0.9684    22513.492
   3_adp:  27.099 0.7882  0.9877    18913.097
   3_occ:  27.080 0.7884  0.9875    18892.230
   4_bss:  26.957 0.7896  0.9345    18727.089
   4_xyz:  21.660 0.8441  0.9720    12558.345
   4_adp:  20.492 0.8563  0.9771    11640.773
   4_occ:  20.470 0.8566  0.9767    11629.616
   5_bss:  20.484 0.8565  0.9548    11678.286
   5_xyz:  17.419 0.8853  0.9715     8857.747
   5_adp:  16.805 0.8911  0.9714     8421.795
   5_occ:  16.790 0.8913  0.9714     8414.519
   5_bss:  16.861 0.8908  0.9639     8521.058
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3925e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3925e+01
   1_xyz:   1.831  0.014  0.114 18.319  0.008  4.109   1.6368e-01
   1_adp:   1.831  0.014  0.114 18.319  0.008  4.109   1.6368e-01
   1_occ:   1.831  0.014  0.114 18.319  0.008  4.109   1.6368e-01
   2_bss:   1.831  0.014  0.114 18.319  0.008  4.109   1.6368e-01
   2_xyz:   1.390  0.011  0.092 16.943  0.006  4.113   1.2039e-01
   2_adp:   1.390  0.011  0.092 16.943  0.006  4.113   1.2039e-01
   2_occ:   1.390  0.011  0.092 16.943  0.006  4.113   1.2039e-01
   3_bss:   1.390  0.011  0.092 16.943  0.006  4.113   1.2039e-01
   3_xyz:   1.246  0.009  0.087 16.059  0.005  4.115   8.6802e-02
   3_adp:   1.246  0.009  0.087 16.059  0.005  4.115   8.6802e-02
   3_occ:   1.246  0.009  0.087 16.059  0.005  4.115   8.6802e-02
   4_bss:   1.246  0.009  0.087 16.059  0.005  4.115   8.6802e-02
   4_xyz:   1.044  0.008  0.074 15.499  0.004  4.129   6.8208e-02
   4_adp:   1.044  0.008  0.074 15.499  0.004  4.129   6.8208e-02
   4_occ:   1.044  0.008  0.074 15.499  0.004  4.129   6.8208e-02
   5_bss:   1.044  0.008  0.074 15.499  0.004  4.129   6.8208e-02
   5_xyz:   1.276  0.011  0.093 15.802  0.004  4.132   9.2790e-02
   5_adp:   1.276  0.011  0.093 15.802  0.004  4.132   9.2790e-02
   5_occ:   1.276  0.011  0.093 15.802  0.004  4.132   9.2790e-02
   5_bss:   1.276  0.011  0.093 15.802  0.004  4.132   9.2790e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9889e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9889e+00
   1_xyz:  15.975  0.188  0.512 86.210  0.052  2.168   1.0949e-01
   1_adp:  15.975  0.188  0.512 86.210  0.052  2.168   1.0949e-01
   1_occ:  15.975  0.188  0.512 86.210  0.052  2.168   1.0949e-01
   2_bss:  15.975  0.188  0.512 86.210  0.052  2.168   1.0949e-01
   2_xyz:   8.802  0.099  0.280 87.618  0.044  2.090   1.1483e-01
   2_adp:   8.802  0.099  0.280 87.618  0.044  2.090   1.1483e-01
   2_occ:   8.802  0.099  0.280 87.618  0.044  2.090   1.1483e-01
   3_bss:   8.802  0.099  0.280 87.618  0.044  2.090   1.1483e-01
   3_xyz:   8.897  0.053  0.286 81.920  0.048  2.265   7.1979e-02
   3_adp:   8.897  0.053  0.286 81.920  0.048  2.265   7.1979e-02
   3_occ:   8.897  0.053  0.286 81.920  0.048  2.265   7.1979e-02
   4_bss:   8.897  0.053  0.286 81.920  0.048  2.265   7.1979e-02
   4_xyz:   8.509  0.048  0.271 81.188  0.042  2.275   8.3764e-02
   4_adp:   8.509  0.048  0.271 81.188  0.042  2.275   8.3764e-02
   4_occ:   8.509  0.048  0.271 81.188  0.042  2.275   8.3764e-02
   5_bss:   8.509  0.048  0.271 81.188  0.042  2.275   8.3764e-02
   5_xyz:  10.739  0.059  0.548 81.918  0.034  2.243   1.1323e-01
   5_adp:  10.739  0.059  0.548 81.918  0.034  2.243   1.1323e-01
   5_occ:  10.739  0.059  0.548 81.918  0.034  2.243   1.1323e-01
   5_bss:  10.739  0.059  0.548 81.918  0.034  2.243   1.1323e-01
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 108.97   0.00  16.05  89.40   0.00  14.07 108.97   0.00  26.78
   1_occ: 108.97   0.00  16.05  89.40   0.00  14.07 108.97   0.00  26.78
   2_bss: 108.97   0.00  16.05  89.40   0.00  14.07 108.97   0.00  26.78
   2_xyz: 108.97   0.00  16.05  89.40   0.00  14.07 108.97   0.00  26.78
   2_adp:  98.23   0.00  15.20  81.06   0.00  12.17  98.23   0.00  31.68
   2_occ:  98.23   0.00  15.20  81.06   0.00  12.17  98.23   0.00  31.68
   3_bss:  98.23   0.00  15.20  81.06   0.00  12.17  98.23   0.00  31.68
   3_xyz:  98.23   0.00  15.20  81.06   0.00  12.17  98.23   0.00  31.68
   3_adp:  91.23   0.00  16.11  88.37   0.00  11.53  91.23   2.51  41.08
   3_occ:  91.23   0.00  16.11  88.37   0.00  11.53  91.23   2.51  41.08
   4_bss:  91.23   0.00  16.11  88.37   0.00  11.53  91.23   2.51  41.08
   4_xyz:  91.23   0.00  16.11  88.37   0.00  11.53  91.23   2.51  41.08
   4_adp:  89.33   0.00  15.85  89.33   0.00  11.16  89.24   2.80  41.37
   4_occ:  89.33   0.00  15.85  89.33   0.00  11.16  89.24   2.80  41.37
   5_bss:  89.33   0.00  15.85  89.33   0.00  11.16  89.24   2.80  41.37
   5_xyz:  89.33   0.00  15.85  89.33   0.00  11.16  89.24   2.80  41.37
   5_adp:  94.76   0.34  15.46  94.76   0.34  10.84  90.77   3.31  40.60
   5_occ:  94.76   0.34  15.46  94.76   0.34  10.84  90.77   3.31  40.60
   5_bss:  95.03   0.60  15.72  95.03   0.60  11.10  91.03   3.57  40.86
------------------------------------------------------------------------
 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:    1.184    0.025    0.419
   1_adp:    1.184    0.025    0.419
   1_occ:    1.184    0.025    0.419
   2_bss:    1.184    0.025    0.419
   2_xyz:    1.822    0.055    0.628
   2_adp:    1.822    0.055    0.628
   2_occ:    1.822    0.055    0.628
   3_bss:    1.822    0.055    0.628
   3_xyz:    1.922    0.036    0.759
   3_adp:    1.922    0.036    0.759
   3_occ:    1.922    0.036    0.759
   4_bss:    1.922    0.036    0.759
   4_xyz:    1.836    0.052    0.831
   4_adp:    1.836    0.052    0.831
   4_occ:    1.836    0.052    0.831
   5_bss:    1.836    0.052    0.831
   5_xyz:    1.911    0.055    0.881
   5_adp:    1.911    0.055    0.881
   5_occ:    1.911    0.055    0.881
   5_bss:    1.911    0.055    0.881
------------------------------------------------------------------------

CPU time actual refinement: 362.13


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/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_1299/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1299/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 361.98 
  Macro-tasks:
    bulk solvent and scale       = 43.57  
    individual site refinement   = 150.55 
    weights calculation          = 33.42  
    collect and process          = 6.30   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 233.97 
  Micro-tasks:
    mask                            = 3.22   
    f_calc                          = 116.94 
    alpha_beta                      = 8.21   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 124.54 
    fmodel                         = 7.09   
    r_factors                      = 0.22   
    phase_errors                   = 9.70   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 271.27 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.149 micro seconds
Total CPU time: 6.27 minutes
from_scatterers_fft:    625 calls, 116.62 s
gradients_fft:          569 calls, 111.77 s

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

# Date 2008-01-16 Time 03:41:40 PST -0800 (1200483700.50 s)
Start R-work = 0.5046, R-free = 0.5014 (no bulk solvent and anisotropic scale)
Final R-work = 0.1431, R-free = 0.1938 (no bulk solvent and anisotropic scale)

Start R-work = 0.4976, R-free = 0.4897
Final R-work = 0.1276, R-free = 0.1778