# Date 2008-01-16 Time 02:43:29 PST -0800 (1200480209.36 s)
#phil __OFF__

Command line arguments: "../947.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 2001
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 947

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.8686, 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: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.96151
Completeness in resolution range: 0.921749
Completeness with d_max=infinity: 0.919024

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0179
                             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: (70.9525, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.96151
Completeness in resolution range: 0.921749
Completeness with d_max=infinity: 0.919024

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0183 -  4.1981 [2235/2264]  2012   223  10.0%
  bin  2:  4.1981 -  3.3442 [2130/2153]  1917   213  10.0%
  bin  3:  3.3442 -  2.9250 [2111/2136]  1898   213  10.1%
  bin  4:  2.9250 -  2.6592 [2090/2107]  1888   202   9.7%
  bin  5:  2.6592 -  2.4695 [2088/2131]  1876   212  10.2%
  bin  6:  2.4695 -  2.3245 [2063/2091]  1861   202   9.8%
  bin  7:  2.3245 -  2.2084 [2055/2091]  1846   209  10.2%
  bin  8:  2.2084 -  2.1126 [2057/2099]  1851   206  10.0%
  bin  9:  2.1126 -  2.0315 [2014/2074]  1812   202  10.0%
  bin 10:  2.0315 -  1.9615 [ 746/2106]   669    77  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/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:
        1.57 -     2.24: 22
        2.24 -     2.90: 1389
        2.90 -     3.57: 4433
        3.57 -     4.23: 9176
        4.23 -     4.90: 13215
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.569 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.582 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.625 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.652 3.120 -x+1/2,-y+1,z-1/2
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.715 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28230 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_947/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/model_refine_001.geo

CPU time processing inputs: 9.17


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 47.8686 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 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4980   r_free= 0.4933   ksol= 0.00   Bsol= 0.00   scale= 0.777    |
|                                                                             |
| 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:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.300545                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6827 0.99   1449  164 0.4113 0.4137      6.6338      6.6253|
|  2:  4.6827 -  3.7357 0.99   1386  147 0.4262 0.4411      6.8389      6.8637|
|  3:  3.7357 -  3.2690 0.99   1373  155 0.4718 0.4157      6.7002      6.7036|
|  4:  3.2690 -  2.9726 0.99   1349  151 0.4883 0.4739      6.5317      6.5172|
|  5:  2.9726 -  2.7610 0.99   1343  149 0.5299 0.5557       6.381      6.3717|
|  6:  2.7610 -  2.5991 0.99   1349  151 0.5232 0.4958      6.2849      6.2057|
|  7:  2.5991 -  2.4695 0.98   1342  146 0.5261 0.4586      6.2683      6.1718|
|  8:  2.4695 -  2.3624 0.98   1317  144 0.5410 0.5696      6.1517      6.2019|
|  9:  2.3624 -  2.2718 0.99   1329  149 0.5525 0.5500      6.1426      6.1312|
| 10:  2.2718 -  2.1937 0.98   1328  148 0.5238 0.5646      6.0863      6.1274|
| 11:  2.1937 -  2.1253 0.97   1307  143 0.5311 0.5279      6.0347      5.9983|
| 12:  2.1253 -  2.0647 0.99   1322  149 0.5477 0.5470      5.9395      5.9922|
| 13:  2.0647 -  2.0105 0.85   1131  131 0.5509 0.5513      5.8842      5.8298|
| 14:  2.0105 -  1.9615 0.22    305   32 0.5766 0.5911      5.8189      5.7672|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6827  1449   164  0.67  37.21   0.79     0.70      82149.83|
|  2:  4.6827 -  3.7357  1386   147  0.66  38.65   0.86     0.73     119810.22|
|  3:  3.7357 -  3.2690  1373   155  0.54  48.34   0.80     0.66     129483.34|
|  4:  3.2690 -  2.9726  1349   151  0.45  56.09   0.79     0.55     113685.99|
|  5:  2.9726 -  2.7610  1343   149  0.36  62.58   0.71     0.46      91428.10|
|  6:  2.7610 -  2.5991  1349   151  0.37  62.24   0.71     0.44      73991.01|
|  7:  2.5991 -  2.4695  1342   146  0.37  62.09   0.73     0.42      64793.89|
|  8:  2.4695 -  2.3624  1317   144  0.30  67.39   0.70     0.37      62946.94|
|  9:  2.3624 -  2.2718  1329   149  0.21  74.34   0.72     0.26      62085.55|
| 10:  2.2718 -  2.1937  1328   148  0.14  79.56   0.74     0.17      61072.03|
| 11:  2.1937 -  2.1253  1307   143  0.13  79.99   0.78     0.17      55178.62|
| 12:  2.1253 -  2.0647  1322   149  0.14  79.70   0.72     0.19      50516.62|
| 13:  2.0647 -  2.0105  1131   131  0.13  80.70   0.72     0.17      43122.01|
| 14:  2.0105 -  1.9615   305    32  0.06  85.49   0.67     0.08      38802.38|
|alpha:            min =        0.08 max =            0.73 mean =         0.41|
|beta:             min =    38802.38 max =       129483.34 mean =     77811.34|
|figures of merit: min =        0.00 max =            1.00 mean =         0.35|
|phase err.(work): min =        0.00 max =           90.00 mean =        63.60|
|phase err.(test): min =        0.00 max =           89.97 mean =        63.84|
|-----------------------------------------------------------------------------|

============================== 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 = 18.365335             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.215   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.793472              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.829   (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 |  1.012 -  1.400:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.400 -  1.789:       10 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.789 -  2.178:       93 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.178 -  2.567:      525 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.567 -  2.956:     1299 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.956 -  3.345:     2413 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.345 -  3.733:     3927 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.733 -  4.122:     5161 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.122 -  4.511:     6765 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.511 -  4.900:     8066 |
|-----------------------------------------------------------------------------|
|-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 |       53.837 |
| 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  1.012 |       2.128 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    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 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5023   r_free= 0.4979   ksol= 0.00   Bsol= 0.00   scale= 0.748    |
|                                                                             |
| 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:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.301205                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4903   r_free= 0.4816   ksol= 0.30   Bsol= 20.00   scale= 0.957   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.33,10.39,7.50,0.00,0.00,0.00); trace/3= 8.08                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.197748                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.190763             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.057   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.443106              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.236   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4903      final r-factor (work) = 0.4330          |
| start r-factor (free) = 0.4816      final r-factor (free) = 0.4554          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 101.6627 = 15.19 * 0.50 * 6.2967 + 1.00 * 53.8369                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.7558 = 15.19 * 0.50 * 6.1358 + 1.00 * 0.1521                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4330      final r-factor (work) = 0.3942          |
| start r-factor (free) = 0.4554      final r-factor (free) = 0.4475          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.8693 = 1.44 * 1.00 * 6.1358 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.9498 = 1.44 * 1.00 * 6.1880 + 1.00 * 0.0199                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    129.85  15.63    None  None   None       |
|    all(noH): 2823   0      0.00    129.85  15.63    None  None   None       |
|    Sol.    : 438    0      0.00    129.85  26.99    None  None   None       |
|    Mac.    : 2385   0      0.00    88.84   13.54    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.985: 1470   |   5:    64.926 -  77.912:   20        |
|      1:    12.985 -  25.971:  873   |   6:    77.912 -  90.897:    8        |
|      2:    25.971 -  38.956:  313   |   7:    90.897 - 103.882:    2        |
|      3:    38.956 -  51.941:  101   |   8:   103.882 - 116.868:    0        |
|      4:    51.941 -  64.926:   35   |   9:   116.868 - 129.853:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3942 r_free = 0.4475             target_work(ml) = 6.179         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3938 r_free = 0.4484             target_work(ml) = 6.179         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3938   r_free= 0.4484   ksol= 0.30   Bsol= 20.00   scale= 1.096   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.33,10.39,7.50,0.00,0.00,0.00); trace/3= 8.08                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.178767                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3919   r_free= 0.4429   ksol= 0.31   Bsol= 35.24   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.96,6.34,4.62,0.00,0.00,0.00); trace/3= 4.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.179759                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.442955             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.472  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.689419              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.465  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3919      final r-factor (work) = 0.3231          |
| start r-factor (free) = 0.4429      final r-factor (free) = 0.3935          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.6272 = 12.44 * 0.50 * 6.1844 + 1.00 * 0.1514                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.0691 = 12.44 * 0.50 * 6.1018 + 1.00 * 0.1071                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3231      final r-factor (work) = 0.3054          |
| start r-factor (free) = 0.3935      final r-factor (free) = 0.3791          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2264 = 0.69 * 1.00 * 6.1018 + 1.00 * 0.0197                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1675 = 0.69 * 1.00 * 6.0249 + 1.00 * 0.0138                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    120.53  15.12    None  None   None       |
|    all(noH): 2823   0      0.00    120.53  15.12    None  None   None       |
|    Sol.    : 438    0      0.00    120.53  30.37    None  None   None       |
|    Mac.    : 2385   0      0.00    83.56   12.32    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.053: 1477   |   5:    60.266 -  72.319:   17        |
|      1:    12.053 -  24.106:  810   |   6:    72.319 -  84.372:    5        |
|      2:    24.106 -  36.159:  334   |   7:    84.372 -  96.425:    2        |
|      3:    36.159 -  48.213:  127   |   8:    96.425 - 108.478:    0        |
|      4:    48.213 -  60.266:   50   |   9:   108.478 - 120.531:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3054 r_free = 0.3791             target_work(ml) = 6.008         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3053 r_free = 0.3790             target_work(ml) = 6.008         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3053   r_free= 0.3790   ksol= 0.31   Bsol= 35.24   scale= 1.057   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.96,6.34,4.62,0.00,0.00,0.00); trace/3= 4.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.007722                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3037   r_free= 0.3762   ksol= 0.30   Bsol= 52.38   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.51,3.59,2.30,0.00,0.00,0.00); trace/3= 2.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.006909                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.914390              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.769  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.445197              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.213  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3037      final r-factor (work) = 0.2311          |
| start r-factor (free) = 0.3762      final r-factor (free) = 0.2890          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.9531 = 7.91 * 0.50 * 6.0260 + 1.00 * 0.1071                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.4877 = 7.91 * 0.50 * 5.9132 + 1.00 * 0.0879                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2311      final r-factor (work) = 0.2130          |
| start r-factor (free) = 0.2890      final r-factor (free) = 0.2748          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6458 = 0.45 * 1.00 * 5.9132 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5749 = 0.45 * 1.00 * 5.7298 + 1.00 * 0.0240                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 16     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    144.30  15.08    None  None   None       |
|    all(noH): 2823   0      0.00    144.30  15.08    None  None   None       |
|    Sol.    : 438    0      2.31    119.72  33.23    None  None   None       |
|    Mac.    : 2385   0      0.00    144.30  11.74    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  14.430: 1772   |   5:    72.150 -  86.580:    5        |
|      1:    14.430 -  28.860:  646   |   6:    86.580 - 101.011:    1        |
|      2:    28.860 -  43.290:  293   |   7:   101.011 - 115.441:    0        |
|      3:    43.290 -  57.720:   76   |   8:   115.441 - 129.871:    1        |
|      4:    57.720 -  72.150:   28   |   9:   129.871 - 144.301:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2130 r_free = 0.2748             target_work(ml) = 5.707         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2127 r_free = 0.2747             target_work(ml) = 5.707         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2127   r_free= 0.2747   ksol= 0.30   Bsol= 52.38   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.51,3.59,2.30,0.00,0.00,0.00); trace/3= 2.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.707075                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2117   r_free= 0.2736   ksol= 0.32   Bsol= 51.67   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.56,2.11,1.02,0.00,0.00,0.00); trace/3= 1.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.705564                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.016929              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.328   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.844766              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 99.481   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2117      final r-factor (work) = 0.1647          |
| start r-factor (free) = 0.2736      final r-factor (free) = 0.2182          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.3335 = 6.02 * 0.50 * 5.7324 + 1.00 * 0.0879                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.9676 = 6.02 * 0.50 * 5.6132 + 1.00 * 0.0806                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1647      final r-factor (work) = 0.1443          |
| start r-factor (free) = 0.2182      final r-factor (free) = 0.1944          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7539 = 0.84 * 1.00 * 5.6132 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6006 = 0.84 * 1.00 * 5.4305 + 1.00 * 0.0131                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.54  15.75    None  None   None       |
|    all(noH): 2823   0      0.00    105.54  15.75    None  None   None       |
|    Sol.    : 438    0      3.65    102.52  41.65    None  None   None       |
|    Mac.    : 2385   0      0.00    105.54  11.00    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:     0.000 -  10.554: 1534   |   5:    52.770 -  63.323:   87        |
|      1:    10.554 -  21.108:  720   |   6:    63.323 -  73.877:   42        |
|      2:    21.108 -  31.662:  172   |   7:    73.877 -  84.431:   21        |
|      3:    31.662 -  42.216:  134   |   8:    84.431 -  94.985:    9        |
|      4:    42.216 -  52.770:  101   |   9:    94.985 - 105.539:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1443 r_free = 0.1944             target_work(ml) = 5.367         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1440 r_free = 0.1943             target_work(ml) = 5.367         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1440   r_free= 0.1943   ksol= 0.32   Bsol= 51.67   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.56,2.11,1.02,0.00,0.00,0.00); trace/3= 1.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.366593                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1441   r_free= 0.1953   ksol= 0.32   Bsol= 51.67   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.17,1.21,0.72,0.00,0.00,0.00); trace/3= 0.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.368552                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.250345              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 124.599  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.246523              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.723  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1441      final r-factor (work) = 0.1320          |
| start r-factor (free) = 0.1953      final r-factor (free) = 0.1797          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1930 = 2.25 * 0.50 * 5.4325 + 1.00 * 0.0806                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0650 = 2.25 * 0.50 * 5.3344 + 1.00 * 0.0628                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1320      final r-factor (work) = 0.1297          |
| start r-factor (free) = 0.1797      final r-factor (free) = 0.1749          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3281 = 0.25 * 1.00 * 5.3344 + 1.00 * 0.0130                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3138 = 0.25 * 1.00 * 5.2862 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 33     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.57    104.92  15.25    None  None   None       |
|    all(noH): 2823   0      0.57    104.92  15.25    None  None   None       |
|    Sol.    : 438    0      3.08    98.11   40.37    None  None   None       |
|    Mac.    : 2385   0      0.57    104.92  10.64    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.573 -  11.008: 1694   |   5:    52.747 -  63.182:   69        |
|      1:    11.008 -  21.443:  607   |   6:    63.182 -  73.617:   42        |
|      2:    21.443 -  31.878:  153   |   7:    73.617 -  84.052:   10        |
|      3:    31.878 -  42.312:  127   |   8:    84.052 -  94.486:   10        |
|      4:    42.312 -  52.747:  108   |   9:    94.486 - 104.921:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1297 r_free = 0.1749             target_work(ml) = 5.273         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1295 r_free = 0.1747             target_work(ml) = 5.273         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1295   r_free= 0.1747   ksol= 0.32   Bsol= 51.67   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.17,1.21,0.72,0.00,0.00,0.00); trace/3= 0.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.272644                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6827 0.99   1449  164 0.0988 0.1250      5.3924      5.5573|
|  2:  4.6827 -  3.7357 0.99   1386  147 0.0922 0.1153      5.4827      5.6774|
|  3:  3.7357 -  3.2690 0.99   1373  155 0.1189 0.1780      5.5646        5.96|
|  4:  3.2690 -  2.9726 0.99   1349  151 0.1494 0.1754      5.5904      5.7348|
|  5:  2.9726 -  2.7610 0.99   1343  149 0.1576 0.1863      5.4626      5.6169|
|  6:  2.7610 -  2.5991 0.99   1349  151 0.1503 0.2218      5.3695      5.6055|
|  7:  2.5991 -  2.4695 0.98   1342  146 0.1460 0.1889      5.3074      5.4806|
|  8:  2.4695 -  2.3624 0.98   1317  144 0.1427 0.1858      5.2038      5.3977|
|  9:  2.3624 -  2.2718 0.99   1329  149 0.1354 0.1987      5.1417      5.3746|
| 10:  2.2718 -  2.1937 0.98   1328  148 0.1365 0.1987      5.1058      5.4046|
| 11:  2.1937 -  2.1253 0.97   1307  143 0.1355 0.2008      5.0405      5.3014|
| 12:  2.1253 -  2.0647 0.99   1322  149 0.1367 0.1958        4.99      5.1919|
| 13:  2.0647 -  2.0105 0.85   1131  131 0.1400 0.2032      4.9098      5.1458|
| 14:  2.0105 -  1.9615 0.22    305   32 0.1230 0.1908      4.7707      5.0507|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6827  1449   164  0.94   9.48   0.97     0.95       7524.09|
|  2:  4.6827 -  3.7357  1386   147  0.95   8.83   1.01     1.00       9817.38|
|  3:  3.7357 -  3.2690  1373   155  0.92  13.34   1.03     1.02      12597.04|
|  4:  3.2690 -  2.9726  1349   151  0.90  16.53   1.01     0.98      12925.68|
|  5:  2.9726 -  2.7610  1343   149  0.87  19.41   1.00     0.97      11123.33|
|  6:  2.7610 -  2.5991  1349   151  0.88  19.03   0.99     0.97       9555.88|
|  7:  2.5991 -  2.4695  1342   146  0.88  18.34   0.99     0.96       8212.51|
|  8:  2.4695 -  2.3624  1317   144  0.87  19.20   1.01     0.97       7202.09|
|  9:  2.3624 -  2.2718  1329   149  0.88  18.29   1.00     0.97       6324.87|
| 10:  2.2718 -  2.1937  1328   148  0.89  17.93   1.00     0.96       5809.75|
| 11:  2.1937 -  2.1253  1307   143  0.88  18.53   1.00     0.95       5265.76|
| 12:  2.1253 -  2.0647  1322   149  0.88  18.46   0.99     0.98       4936.64|
| 13:  2.0647 -  2.0105  1131   131  0.87  19.09   1.00     0.98       4182.89|
| 14:  2.0105 -  1.9615   305    32  0.87  18.95   0.98     0.96       3360.02|
|alpha:            min =        0.95 max =            1.02 mean =         0.97|
|beta:             min =     3360.02 max =        12925.68 mean =      8103.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.98 mean =        16.58|
|phase err.(test): min =        0.00 max =           89.45 mean =        15.81|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1295   r_free= 0.1746   ksol= 0.32   Bsol= 51.97   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.48,0.40,0.08,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.272596                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1295   r_free= 0.1746   ksol= 0.32   Bsol= 51.97   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.48,0.40,0.08,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.272596                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6827 0.99   1449  164 0.0989 0.1252      5.3931      5.5572|
|  2:  4.6827 -  3.7357 0.99   1386  147 0.0921 0.1152      5.4822      5.6764|
|  3:  3.7357 -  3.2690 0.99   1373  155 0.1189 0.1780      5.5644      5.9609|
|  4:  3.2690 -  2.9726 0.99   1349  151 0.1494 0.1754      5.5905      5.7342|
|  5:  2.9726 -  2.7610 0.99   1343  149 0.1576 0.1862      5.4626      5.6167|
|  6:  2.7610 -  2.5991 0.99   1349  151 0.1503 0.2215      5.3693      5.6053|
|  7:  2.5991 -  2.4695 0.98   1342  146 0.1460 0.1891      5.3071      5.4804|
|  8:  2.4695 -  2.3624 0.98   1317  144 0.1426 0.1858      5.2037      5.3978|
|  9:  2.3624 -  2.2718 0.99   1329  149 0.1353 0.1988      5.1415      5.3751|
| 10:  2.2718 -  2.1937 0.98   1328  148 0.1365 0.1988       5.106      5.4051|
| 11:  2.1937 -  2.1253 0.97   1307  143 0.1355 0.2009      5.0402      5.3009|
| 12:  2.1253 -  2.0647 0.99   1322  149 0.1368 0.1960      4.9904      5.1927|
| 13:  2.0647 -  2.0105 0.85   1131  131 0.1400 0.2030      4.9099      5.1457|
| 14:  2.0105 -  1.9615 0.22    305   32 0.1231 0.1905      4.7702      5.0486|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.6827  1449   164  0.94   9.48   0.97     0.95       7536.44|
|  2:  4.6827 -  3.7357  1386   147  0.95   8.82   1.01     0.99       9809.85|
|  3:  3.7357 -  3.2690  1373   155  0.92  13.33   1.02     1.02      12578.78|
|  4:  3.2690 -  2.9726  1349   151  0.90  16.53   1.00     0.97      12924.84|
|  5:  2.9726 -  2.7610  1343   149  0.87  19.39   0.99     0.97      11112.05|
|  6:  2.7610 -  2.5991  1349   151  0.88  19.01   0.99     0.96       9546.00|
|  7:  2.5991 -  2.4695  1342   146  0.88  18.33   0.98     0.95       8207.52|
|  8:  2.4695 -  2.3624  1317   144  0.87  19.20   1.00     0.96       7202.64|
|  9:  2.3624 -  2.2718  1329   149  0.88  18.29   1.00     0.96       6331.50|
| 10:  2.2718 -  2.1937  1328   148  0.89  17.94   0.99     0.95       5814.31|
| 11:  2.1937 -  2.1253  1307   143  0.88  18.53   0.99     0.95       5265.68|
| 12:  2.1253 -  2.0647  1322   149  0.88  18.46   0.98     0.97       4940.60|
| 13:  2.0647 -  2.0105  1131   131  0.87  19.08   0.99     0.97       4180.35|
| 14:  2.0105 -  1.9615   305    32  0.87  18.94   0.98     0.95       3353.03|
|alpha:            min =        0.95 max =            1.02 mean =         0.97|
|beta:             min =     3353.03 max =        12924.84 mean =      8101.23|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.98 mean =        16.58|
|phase err.(test): min =        0.00 max =           89.24 mean =        15.81|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.991)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.11    105.46  15.79    None  None   None       |
|    all(noH): 2823   0      1.11    105.46  15.79    None  None   None       |
|    Sol.    : 438    0      3.61    98.65   40.91    None  None   None       |
|    Mac.    : 2385   0      1.11    105.46  11.18    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.110 -  11.545: 1694   |   5:    53.284 -  63.719:   69        |
|      1:    11.545 -  21.980:  607   |   6:    63.719 -  74.154:   42        |
|      2:    21.980 -  32.415:  153   |   7:    74.154 -  84.589:   10        |
|      3:    32.415 -  42.849:  127   |   8:    84.589 -  95.023:   10        |
|      4:    42.849 -  53.284:  108   |   9:    95.023 - 105.458:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 359         
Filter by distance & map next to the model:
   mapped sites are within: 0.605 - 5.918
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 355 from: 359
   mapped sites are within: 0.765 - 5.918

peak=    8.962 closest distance to " O   HOH Z 120 " =    1.993
peak=    7.827 closest distance to " CG2 VAL A 230 " =    1.300
peak=    7.806 closest distance to " CG2 VAL A 296 " =    1.270
peak=    6.446 closest distance to " O   HOH Z  37 " =    1.256
peak=    6.044 closest distance to " CD1AILE A 234 " =    1.218
peak=    6.014 closest distance to " O   HOH Z 279 " =    1.293
peak=    5.990 closest distance to " CG  LEU A   5 " =    1.400
peak=    5.779 closest distance to " NH2 ARG A  56 " =    2.265
peak=    5.584 closest distance to " O   HOH Z 210 " =    1.478
peak=    5.558 closest distance to " O   HOH Z  11 " =    1.410
peak=    5.554 closest distance to " O   HOH Z 246 " =    1.700
peak=    5.513 closest distance to " O   HOH Z 278 " =    1.168
peak=    5.288 closest distance to " O   HOH Z  47 " =    1.960
peak=    5.015 closest distance to " O  BHOH Z 338 " =    1.330
peak=    4.974 closest distance to " CG  PRO A  54 " =    1.258
peak=    4.940 closest distance to " O   HOH Z 221 " =    1.466
peak=    4.890 closest distance to " O   HOH Z 126 " =    1.917
peak=    4.856 closest distance to " CD2 LEU A   5 " =    1.211
peak=    4.829 closest distance to " CB  VAL A 230 " =    1.327
peak=    4.735 closest distance to " O   PRO A 198 " =    1.572
peak=    4.723 closest distance to " O   HOH Z 137 " =    2.127
peak=    4.720 closest distance to " O   HOH Z 412 " =    3.335
peak=    4.694 closest distance to " O   HOH Z 433 " =    1.889
peak=    4.689 closest distance to " CG  PRO A 280 " =    0.865
peak=    4.665 closest distance to " CG  GLN A  77 " =    0.807
peak=    4.646 closest distance to " CB  GLN A 223 " =    1.422
peak=    4.642 closest distance to " CG  PRO A 198 " =    1.312
peak=    4.614 closest distance to " CB  SER A  63 " =    1.341
peak=    4.611 closest distance to " O   HOH Z  49 " =    1.100
peak=    4.606 closest distance to " O   HOH Z 395 " =    1.493
peak=    4.579 closest distance to " CA  TYR A  30 " =    1.005
peak=    4.549 closest distance to " O   HOH Z 156 " =    3.414
peak=    4.548 closest distance to " O   HOH Z 137 " =    2.008
peak=    4.530 closest distance to " CD2 LEU A 228 " =    1.247
peak=    4.511 closest distance to " O   HOH Z  69 " =    1.320
peak=    4.494 closest distance to " O   HOH Z 134 " =    2.205
peak=    4.488 closest distance to " CE  LYS A 119 " =    1.212
peak=    4.427 closest distance to " O   HOH Z 394 " =    1.866
peak=    4.406 closest distance to " CB  PRO A  54 " =    0.806
peak=    4.399 closest distance to " O   HOH Z 163 " =    1.838
peak=    4.397 closest distance to " O   HOH Z 124 " =    1.616
peak=    4.381 closest distance to " O   HOH Z 431 " =    1.448
peak=    4.286 closest distance to " CB  ARG A 275 " =    0.940
peak=    4.276 closest distance to " O   GLY A  91 " =    1.240
peak=    4.250 closest distance to " CB  TRP A 179 " =    1.262
peak=    4.250 closest distance to " O   HOH Z 132 " =    1.191
peak=    4.241 closest distance to " O   HOH Z  97 " =    2.004
peak=    4.236 closest distance to " O   HOH Z  43 " =    1.738
peak=    4.220 closest distance to " NH2BARG A 102 " =    0.934
peak=    4.219 closest distance to " O   HOH Z 108 " =    1.425
peak=    4.217 closest distance to " O   HOH Z 277 " =    1.110
peak=    4.199 closest distance to " CG2 THR A 221 " =    1.108
peak=    4.168 closest distance to " CB  PRO A 198 " =    1.068
peak=    4.147 closest distance to " O   HOH Z  39 " =    1.910
peak=    4.143 closest distance to " CG  PRO A 213 " =    1.308
peak=    4.103 closest distance to " O   HOH Z 155 " =    1.830
peak=    4.099 closest distance to " C   SER A  32 " =    1.124
peak=    4.099 closest distance to " CG1 VAL A 153 " =    1.078
peak=    4.088 closest distance to " O   HOH Z  30 " =    1.617
peak=    4.078 closest distance to " OG ASER A 134 " =    1.365
peak=    4.077 closest distance to " O   HOH Z 136 " =    1.554
peak=    4.068 closest distance to " CB  GLN A  58 " =    0.813
peak=    4.064 closest distance to " CB  VAL A 296 " =    1.192
peak=    4.058 closest distance to " OE1 GLN A  11 " =    1.900
peak=    4.039 closest distance to " O   HOH Z 196 " =    1.974
peak=    4.011 closest distance to " CB  ASN A 187 " =    1.095
peak=    4.004 closest distance to " CD  ARG A 269 " =    0.908
peak=    4.003 closest distance to " O   HOH Z 234 " =    3.827
peak=    4.003 closest distance to " O   HOH Z 193 " =    1.813
peak=    3.994 closest distance to " CG  PRO A 243 " =    1.171
peak=    3.976 closest distance to " CB  TYR A 169 " =    0.988
peak=    3.954 closest distance to " CB  GLN A 183 " =    1.270
peak=    3.950 closest distance to " O   HOH Z 185 " =    1.813
peak=    3.946 closest distance to " CB  ALA A 100 " =    1.509
peak=    3.933 closest distance to " O   HOH Z 389 " =    1.963
peak=    3.930 closest distance to " O   HOH Z 225 " =    1.970
peak=    3.922 closest distance to " O   HOH Z 301 " =    1.545
peak=    3.922 closest distance to " O   HOH Z  15 " =    2.301
peak=    3.918 closest distance to " O   HOH Z  67 " =    2.015
peak=    3.899 closest distance to " O   HOH Z 272 " =    2.024
peak=    3.897 closest distance to " NZ  LYS A 117 " =    3.086
peak=    3.884 closest distance to " CD BLYS A 290 " =    1.052
peak=    3.879 closest distance to " N   ASN A  39 " =    1.267
peak=    3.872 closest distance to " O   HOH Z  80 " =    1.992
peak=    3.863 closest distance to " O   HOH Z 263 " =    1.479
peak=    3.857 closest distance to " O   HOH Z  63 " =    1.784
peak=    3.853 closest distance to " O   HOH Z 243 " =    0.969
peak=    3.844 closest distance to " O   HOH Z 402 " =    1.548
peak=    3.843 closest distance to " NH1 ARG A  14 " =    1.139
peak=    3.841 closest distance to " O   HOH Z 232 " =    2.277
peak=    3.837 closest distance to " O   HOH Z 373 " =    1.661
peak=    3.831 closest distance to " CA  ALA A  21 " =    1.326
peak=    3.830 closest distance to " O   HOH Z 386 " =    2.199
peak=    3.796 closest distance to " O   HOH Z 427 " =    3.306
peak=    3.795 closest distance to " OE1 GLN A  58 " =    5.918
peak=    3.794 closest distance to " CB  SER A  62 " =    0.840
peak=    3.774 closest distance to " CB  LEU A 228 " =    1.347
peak=    3.770 closest distance to " OG ASER A 164 " =    0.783
peak=    3.770 closest distance to " O   HOH Z 133 " =    1.750
peak=    3.753 closest distance to " O   HOH Z  47 " =    1.493
peak=    3.748 closest distance to " CG  LEU A 228 " =    1.449
peak=    3.747 closest distance to " NE2 GLN A  11 " =    1.080
peak=    3.743 closest distance to " O   HOH Z 130 " =    2.924
peak=    3.739 closest distance to " O   HOH Z  61 " =    1.444
peak=    3.735 closest distance to " O   HOH Z 236 " =    1.786
peak=    3.733 closest distance to " O   HOH Z 112 " =    1.491
peak=    3.728 closest distance to " CD1 LEU A 300 " =    1.202
peak=    3.727 closest distance to " N   LYS A 166 " =    0.896
peak=    3.726 closest distance to " O   HOH Z 426 " =    1.404
peak=    3.724 closest distance to " NE2 HIS A 115 " =    0.849
peak=    3.724 closest distance to " O   HOH Z 316 " =    2.866
peak=    3.724 closest distance to " CD2 LEU A 255 " =    1.169
peak=    3.723 closest distance to " CA  VAL A  41 " =    0.793
peak=    3.718 closest distance to " CA  LEU A 282 " =    1.181
peak=    3.712 closest distance to " CB  GLU A 152 " =    1.081
peak=    3.706 closest distance to " O   HOH Z  39 " =    1.742
peak=    3.699 closest distance to " CA  ALA A 160 " =    0.894
peak=    3.693 closest distance to " CA  ALA A 295 " =    1.038
peak=    3.688 closest distance to " O   HOH Z  44 " =    1.806
peak=    3.683 closest distance to " O   HOH Z 280 " =    2.861
peak=    3.672 closest distance to " O   HOH Z  88 " =    2.934
peak=    3.670 closest distance to " O   HOH Z 128 " =    2.065
peak=    3.667 closest distance to " CD  LYS A 166 " =    1.618
peak=    3.664 closest distance to " O   HOH Z 416 " =    1.204
peak=    3.663 closest distance to " O   HOH Z 133 " =    1.663
peak=    3.662 closest distance to " CD  PRO A  54 " =    1.008
peak=    3.657 closest distance to " CG AARG A 275 " =    0.964
peak=    3.655 closest distance to " CB  GLN A  88 " =    1.199
peak=    3.649 closest distance to " CA  GLU A 152 " =    0.923
peak=    3.646 closest distance to " CA  ARG A  66 " =    1.213
peak=    3.643 closest distance to " CB AVAL A  41 " =    1.076
peak=    3.642 closest distance to " O   HOH Z  14 " =    2.296
peak=    3.641 closest distance to " NH2 ARG A 156 " =    1.224
peak=    3.640 closest distance to " OD2 ASP A 286 " =    2.974
peak=    3.633 closest distance to " CB  ALA A 137 " =    1.220
peak=    3.633 closest distance to " CG1 ILE A  33 " =    1.365
peak=    3.629 closest distance to " CA  ASP A 191 " =    0.828
peak=    3.628 closest distance to " CB  ASN A 148 " =    1.210
peak=    3.628 closest distance to " O   HOH Z 174 " =    2.009
peak=    3.625 closest distance to " CB  VAL A 202 " =    1.465
peak=    3.624 closest distance to " CB  ALA A 256 " =    1.032
peak=    3.623 closest distance to " CD1 LEU A 222 " =    0.926
peak=    3.619 closest distance to " CB  SER A 141 " =    1.083
peak=    3.616 closest distance to " O   HOH Z  21 " =    1.981
peak=    3.614 closest distance to " CD  LYS A 119 " =    1.381
peak=    3.607 closest distance to " CA  THR A 246 " =    1.101
peak=    3.597 closest distance to " O   HOH Z 404 " =    1.595
peak=    3.596 closest distance to " O   HOH Z 118 " =    1.672
peak=    3.593 closest distance to " O   SER A  87 " =    2.426
peak=    3.591 closest distance to " O   HOH Z 189 " =    2.623
peak=    3.584 closest distance to " OE1 GLU A   2 " =    1.891
peak=    3.562 closest distance to " O   HOH Z 369 " =    2.070
peak=    3.554 closest distance to " NE1 TRP A 274 " =    0.857
peak=    3.553 closest distance to " CG1BVAL A  72 " =    1.756
peak=    3.552 closest distance to " CD  ARG A 159 " =    0.812
peak=    3.547 closest distance to " CB  SER A   3 " =    1.474
peak=    3.544 closest distance to " O   HOH Z 142 " =    1.579
peak=    3.543 closest distance to " CB  ALA A  71 " =    1.326
peak=    3.542 closest distance to " CA  ILE A 263 " =    0.948
peak=    3.536 closest distance to " CG AARG A 275 " =    1.188
peak=    3.535 closest distance to " O   HOH Z 277 " =    2.135
peak=    3.532 closest distance to " NH1 ARG A 269 " =    0.868
peak=    3.526 closest distance to " N   SER A 164 " =    0.983
peak=    3.526 closest distance to " O   HOH Z 214 " =    1.063
peak=    3.524 closest distance to " O   HOH Z 132 " =    2.540
peak=    3.523 closest distance to " CB  PHE A 204 " =    1.019
peak=    3.522 closest distance to " O   HOH Z 192 " =    1.569
peak=    3.522 closest distance to " O   HOH Z 150 " =    3.370
peak=    3.519 closest distance to " O   HOH Z 182 " =    1.043
peak=    3.510 closest distance to " CB  SER A  28 " =    1.014
peak=    3.507 closest distance to " CB  TRP A 266 " =    0.924
peak=    3.490 closest distance to " O   HOH Z 291 " =    1.403
peak=    3.485 closest distance to " O   HOH Z 109 " =    2.496
peak=    3.483 closest distance to " O   HOH Z 240 " =    2.064
peak=    3.482 closest distance to " O   HOH Z 276 " =    1.425
peak=    3.481 closest distance to " O   HOH Z  78 " =    2.426
peak=    3.476 closest distance to " CD2 LEU A 297 " =    0.879
peak=    3.475 closest distance to " CA  SER A  87 " =    0.874
peak=    3.463 closest distance to " CB  ALA A 291 " =    1.288
peak=    3.461 closest distance to " CB  GLU A 277 " =    3.651
peak=    3.458 closest distance to " CA  GLY A  75 " =    1.202
peak=    3.456 closest distance to " N   HIS A 108 " =    1.898
peak=    3.454 closest distance to " CB  GLN A  73 " =    1.021
peak=    3.451 closest distance to " O   ASN A 301 " =    2.685
peak=    3.444 closest distance to " NH1AARG A 145 " =    1.031
peak=    3.443 closest distance to " CG1 VAL A 296 " =    1.134
peak=    3.442 closest distance to " CB  ASP A 124 " =    0.902
peak=    3.440 closest distance to " CB  ILE A 199 " =    1.211
peak=    3.439 closest distance to " ND1 HIS A  81 " =    1.371
peak=    3.437 closest distance to " OD1 ASP A 238 " =    0.842
peak=    3.436 closest distance to " O   HOH Z 359 " =    2.062
peak=    3.431 closest distance to " CG2 THR A 220 " =    0.774
peak=    3.429 closest distance to " CZ  PHE A 218 " =    1.117
peak=    3.427 closest distance to " CB  PHE A  16 " =    1.341
peak=    3.426 closest distance to " O   HOH Z 403 " =    1.971
peak=    3.420 closest distance to " O   HOH Z  93 " =    2.662
peak=    3.416 closest distance to " CB  VAL A 265 " =    1.269
peak=    3.415 closest distance to " CG1 ILE A  49 " =    1.790
peak=    3.407 closest distance to " C   GLY A  80 " =    1.179
peak=    3.406 closest distance to " CD1 TRP A 266 " =    1.132
peak=    3.405 closest distance to " O   HOH Z 102 " =    1.321
peak=    3.402 closest distance to " OD1 ASN A 217 " =    1.651
peak=    3.400 closest distance to " O   HOH Z 377 " =    1.393
peak=    3.400 closest distance to " O   HOH Z 403 " =    1.464
peak=    3.397 closest distance to " CG2 THR A  42 " =    0.865
peak=    3.395 closest distance to " O   HOH Z  94 " =    1.999
peak=    3.393 closest distance to " CB  ALA A   1 " =    1.218
peak=    3.391 closest distance to " O   HOH Z 363 " =    1.007
peak=    3.388 closest distance to " O   HOH Z 346 " =    1.516
peak=    3.387 closest distance to " O   HOH Z 130 " =    1.276
peak=    3.385 closest distance to " CB  GLN A 194 " =    0.847
peak=    3.381 closest distance to " CA  ILE A  33 " =    1.584
peak=    3.379 closest distance to " O   HOH Z 154 " =    2.604
peak=    3.378 closest distance to " O   HOH Z 261 " =    1.784
peak=    3.376 closest distance to " O   HOH Z  22 " =    2.390
peak=    3.373 closest distance to " CA  ILE A 106 " =    0.810
peak=    3.372 closest distance to " O   HOH Z   4 " =    1.605
peak=    3.372 closest distance to " CB  LEU A 261 " =    1.182
peak=    3.371 closest distance to " CA  GLY A 196 " =    0.913
peak=    3.370 closest distance to " O   HOH Z 273 " =    2.518
peak=    3.370 closest distance to " O   HOH Z  89 " =    3.484
peak=    3.368 closest distance to " CB  GLU A 128 " =    1.145
peak=    3.367 closest distance to " NH2BARG A 145 " =    2.109
peak=    3.367 closest distance to " O   HOH Z 215 " =    1.450
peak=    3.363 closest distance to " O   HOH Z 217 " =    2.591
peak=    3.361 closest distance to " O   HOH Z 327 " =    2.912
peak=    3.357 closest distance to " O   HOH Z 336 " =    1.769
peak=    3.355 closest distance to " O   HOH Z  62 " =    1.899
peak=    3.353 closest distance to " O   HOH Z 368 " =    2.896
peak=    3.353 closest distance to " OD1 ASN A  60 " =    1.097
peak=    3.348 closest distance to " O   HOH Z 203 " =    1.661
peak=    3.339 closest distance to " O   HOH Z 149 " =    1.477
peak=    3.339 closest distance to " CB  ASN A 285 " =    0.878
peak=    3.334 closest distance to " CG2 THR A 251 " =    1.165
peak=    3.333 closest distance to " O   HOH Z 252 " =    1.540
peak=    3.325 closest distance to " OG  SER A  62 " =    3.592
peak=    3.323 closest distance to " O   HOH Z 123 " =    2.122
peak=    3.317 closest distance to " O   PHE A 155 " =    1.158
peak=    3.314 closest distance to " O   HOH Z 217 " =    1.474
peak=    3.313 closest distance to " CB  LEU A 143 " =    1.113
peak=    3.311 closest distance to " CG2 ILE A 120 " =    1.233
peak=    3.309 closest distance to " O   ALA A 158 " =    1.221
peak=    3.307 closest distance to " C   VAL A 265 " =    1.205
peak=    3.305 closest distance to " O   HOH Z 104 " =    3.272
peak=    3.305 closest distance to " O   HOH Z 331 " =    1.247
peak=    3.304 closest distance to " CB  LYS A 193 " =    1.075
peak=    3.302 closest distance to " CG2 VAL A 265 " =    1.225
peak=    3.297 closest distance to " CD2 HIS A  81 " =    1.408
peak=    3.296 closest distance to " CB  MET A  40 " =    0.765
peak=    3.289 closest distance to " CB  THR A  31 " =    1.484
peak=    3.288 closest distance to " O   ALA A 165 " =    1.240
peak=    3.285 closest distance to " O   HOH Z   1 " =    3.073
peak=    3.284 closest distance to " CE BMET A  47 " =    1.491
peak=    3.275 closest distance to " O   HOH Z 200 " =    1.470
peak=    3.274 closest distance to " CG1 ILE A 120 " =    1.092
peak=    3.271 closest distance to " O   HOH Z 423 " =    1.799
peak=    3.267 closest distance to " NZ  LYS A 166 " =    3.173
peak=    3.266 closest distance to " O   HOH Z 155 " =    2.493
peak=    3.264 closest distance to " O   GLY A  23 " =    2.375
peak=    3.263 closest distance to " NZ  LYS A 119 " =    1.181
peak=    3.261 closest distance to " O   HOH Z 408 " =    1.442
peak=    3.260 closest distance to " O   HOH Z 425 " =    1.383
peak=    3.259 closest distance to " O   HOH Z 174 " =    1.409
peak=    3.256 closest distance to " CB  MET A 105 " =    1.264
peak=    3.251 closest distance to " O   HOH Z 387 " =    2.601
peak=    3.251 closest distance to " CA  SER A  12 " =    1.484
peak=    3.250 closest distance to " O   HOH Z 209 " =    1.063
peak=    3.248 closest distance to " O   HOH Z 345 " =    3.241
peak=    3.246 closest distance to " O   HOH Z 180 " =    2.116
peak=    3.245 closest distance to " O   HOH Z 279 " =    2.338
peak=    3.240 closest distance to " O   HOH Z 374 " =    2.596
peak=    3.239 closest distance to " CA  ASP A 140 " =    1.269
peak=    3.238 closest distance to " O   HOH Z 383 " =    1.926
peak=    3.233 closest distance to " CE1 TYR A 186 " =    1.291
peak=    3.228 closest distance to " CA  ASN A 284 " =    1.087
peak=    3.228 closest distance to " O   HOH Z 128 " =    1.600
peak=    3.226 closest distance to " O   HOH Z 146 " =    1.442
peak=    3.226 closest distance to " O   HOH Z  54 " =    1.483
peak=    3.224 closest distance to " CD  ARG A 195 " =    0.968
peak=    3.224 closest distance to " O   HOH Z 424 " =    3.607
peak=    3.222 closest distance to " O   HOH Z  99 " =    1.819
peak=    3.222 closest distance to " OG1 THR A 294 " =    1.649
peak=    3.220 closest distance to " O   HOH Z 298 " =    1.803
peak=    3.220 closest distance to " O   HOH Z 211 " =    2.354
peak=    3.219 closest distance to " O   HOH Z 434 " =    2.991
peak=    3.219 closest distance to " OG BSER A 258 " =    3.135
peak=    3.215 closest distance to " O   HOH Z 108 " =    2.224
peak=    3.215 closest distance to " CG ALYS A 290 " =    1.070
peak=    3.212 closest distance to " CZ  PHE A 192 " =    0.941
peak=    3.207 closest distance to " O   HOH Z 344 " =    3.023
peak=    3.207 closest distance to " O   HOH Z 423 " =    3.143
peak=    3.205 closest distance to " CG2 VAL A 197 " =    1.258
peak=    3.204 closest distance to " O   GLN A 278 " =    1.249
peak=    3.199 closest distance to " O   HOH Z 426 " =    3.156
peak=    3.198 closest distance to " O   HOH Z 184 " =    0.905
peak=    3.198 closest distance to " O   HOH Z 244 " =    1.653
peak=    3.196 closest distance to " OG  SER A 206 " =    1.253
peak=    3.195 closest distance to " O   HOH Z 393 " =    3.726
peak=    3.190 closest distance to " O   HOH Z  50 " =    3.582
peak=    3.181 closest distance to " O   HOH Z 435 " =    1.967
peak=    3.178 closest distance to " CB  ASN A 215 " =    1.220
peak=    3.175 closest distance to " N   ARG A 156 " =    1.406
peak=    3.172 closest distance to " CB  ALA A 248 " =    1.093
peak=    3.170 closest distance to " CD2 TYR A 186 " =    1.039
peak=    3.169 closest distance to " CA  ASN A  74 " =    1.199
peak=    3.169 closest distance to " CA  LYS A 117 " =    1.304
peak=    3.168 closest distance to " O   HOH Z 415 " =    3.518
peak=    3.167 closest distance to " O   HOH Z 260 " =    1.265
peak=    3.166 closest distance to " O   HOH Z 281 " =    3.935
peak=    3.166 closest distance to " O   HOH Z 409 " =    3.766
peak=    3.165 closest distance to " CA  LEU A  83 " =    1.538
peak=    3.164 closest distance to " CA  ALA A 100 " =    1.174
peak=    3.164 closest distance to " O   HOH Z 152 " =    1.625
peak=    3.162 closest distance to " O   HOH Z 145 " =    2.132
peak=    3.157 closest distance to " CA  ASN A 110 " =    1.224
peak=    3.157 closest distance to " CG2 VAL A  78 " =    1.054
peak=    3.155 closest distance to " CA  LEU A 101 " =    1.480
peak=    3.155 closest distance to " CA  ARG A 195 " =    1.268
peak=    3.154 closest distance to " NH1 ARG A  56 " =    1.123
peak=    3.149 closest distance to " O   HOH Z 339 " =    1.111
peak=    3.148 closest distance to " CH2 TRP A 274 " =    2.121
peak=    3.146 closest distance to " CA  GLN A 223 " =    0.851
peak=    3.146 closest distance to " N   ALA A 256 " =    1.007
peak=    3.145 closest distance to " CG  LEU A 167 " =    1.079
peak=    3.144 closest distance to " CZ3 TRP A  92 " =    1.097
peak=    3.143 closest distance to " CB  LYS A  76 " =    0.933
peak=    3.140 closest distance to " O   HOH Z 227 " =    1.741
peak=    3.140 closest distance to " OG  SER A  97 " =    3.429
peak=    3.127 closest distance to " CG AARG A 190 " =    1.171
peak=    3.125 closest distance to " O   HOH Z 148 " =    1.898
peak=    3.125 closest distance to " O   HOH Z 149 " =    2.000
peak=    3.121 closest distance to " CB  GLN A  89 " =    1.083
peak=    3.112 closest distance to " CG  GLN A  11 " =    1.299
peak=    3.112 closest distance to " CB  ARG A  79 " =    0.962
peak=    3.104 closest distance to " CA  ARG A 102 " =    1.440
peak=    3.099 closest distance to " O   HOH Z 199 " =    2.107
peak=    3.096 closest distance to " CE  MET A  93 " =    1.459
peak=    3.085 closest distance to " CA  ALA A 248 " =    1.216
peak=    3.085 closest distance to " O   HOH Z 234 " =    1.891
peak=    3.084 closest distance to " O   HOH Z 358 " =    1.381
peak=    3.082 closest distance to " O   HOH Z 366 " =    3.048
peak=    3.082 closest distance to " CA  PRO A  90 " =    1.059
peak=    3.080 closest distance to " O   HOH Z  13 " =    1.501
peak=    3.080 closest distance to " N   VAL A 296 " =    1.664
peak=    3.074 closest distance to " OD1 ASN A  69 " =    2.292
peak=    3.066 closest distance to " CA  LYS A  48 " =    1.400
peak=    3.062 closest distance to " NZ  LYS A  76 " =    1.685
peak=    3.057 closest distance to " CA  GLU A 152 " =    1.519
peak=    3.053 closest distance to " O   HOH Z 345 " =    1.709
peak=    3.046 closest distance to " CD2 TRP A 179 " =    1.327
peak=    3.044 closest distance to " CA  VAL A 126 " =    0.977
peak=    3.039 closest distance to " NZ  LYS A 181 " =    1.002
peak=    3.032 closest distance to " O   HOH Z 334 " =    1.613
peak=    3.029 closest distance to " CB  ARG A  79 " =    1.282
peak=    3.021 closest distance to " O   HOH Z 369 " =    2.177

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 215         
Filter by distance & map next to the model:
   mapped sites are within: 0.368 - 5.094
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 213 from: 215
   mapped sites are within: 0.710 - 5.094

peak=   -4.547 closest distance to " O   HOH Z  13 " =    1.411
peak=   -4.541 closest distance to " NH2 ARG A  66 " =    1.193
peak=   -4.527 closest distance to " CG2 VAL A 230 " =    0.923
peak=   -4.448 closest distance to " O   HOH Z 166 " =    1.635
peak=   -4.321 closest distance to " O   HOH Z  52 " =    2.231
peak=   -4.300 closest distance to " CG  ASP A 231 " =    0.815
peak=   -4.184 closest distance to " OG ASER A 134 " =    1.191
peak=   -4.146 closest distance to " O   HOH Z 407 " =    3.463
peak=   -4.114 closest distance to " O   HOH Z 221 " =    1.164
peak=   -4.075 closest distance to " O   HOH Z 184 " =    1.057
peak=   -4.070 closest distance to " OG  SER A  32 " =    1.116
peak=   -4.048 closest distance to " N   ALA A 226 " =    2.015
peak=   -4.009 closest distance to " O   HOH Z 120 " =    0.841
peak=   -4.000 closest distance to " OG1 THR A   4 " =    1.856
peak=   -3.974 closest distance to " CA  SER A 164 " =    1.813
peak=   -3.972 closest distance to " O   HOH Z 290 " =    0.996
peak=   -3.965 closest distance to " C   ASN A 285 " =    2.456
peak=   -3.957 closest distance to " CB  ALA A 161 " =    2.583
peak=   -3.922 closest distance to " O   HOH Z  71 " =    0.867
peak=   -3.915 closest distance to " CG2BVAL A  41 " =    2.626
peak=   -3.908 closest distance to " OXT GLY A 302 " =    2.852
peak=   -3.891 closest distance to " O   HOH Z  92 " =    1.167
peak=   -3.874 closest distance to " CG2 VAL A 112 " =    2.545
peak=   -3.872 closest distance to " O   HOH Z 103 " =    2.273
peak=   -3.869 closest distance to " CB  GLN A  55 " =    1.570
peak=   -3.825 closest distance to " O   HOH Z 151 " =    1.357
peak=   -3.816 closest distance to " CD2 LEU A 237 " =    2.521
peak=   -3.807 closest distance to " CD1 PHE A  59 " =    1.876
peak=   -3.781 closest distance to " OG  SER A  97 " =    2.264
peak=   -3.775 closest distance to " O   HOH Z  10 " =    1.578
peak=   -3.769 closest distance to " O   HOH Z 210 " =    0.881
peak=   -3.767 closest distance to " C   THR A 279 " =    1.184
peak=   -3.767 closest distance to " O   GLY A 118 " =    2.200
peak=   -3.765 closest distance to " OE2 GLU A   2 " =    1.577
peak=   -3.762 closest distance to " C   ASN A 187 " =    1.896
peak=   -3.727 closest distance to " O   HOH Z 266 " =    4.441
peak=   -3.725 closest distance to " CA  SER A 276 " =    1.384
peak=   -3.720 closest distance to " N   GLN A  58 " =    1.656
peak=   -3.718 closest distance to " OG1 THR A  82 " =    1.853
peak=   -3.717 closest distance to " O   VAL A  67 " =    2.688
peak=   -3.697 closest distance to " O   HOH Z 166 " =    2.026
peak=   -3.678 closest distance to " O   HOH Z 222 " =    1.145
peak=   -3.678 closest distance to " O   HOH Z 351 " =    1.532
peak=   -3.672 closest distance to " OH  TYR A 169 " =    1.039
peak=   -3.670 closest distance to " O   HOH Z  17 " =    1.298
peak=   -3.651 closest distance to " O   HOH Z  19 " =    2.422
peak=   -3.649 closest distance to " O   HOH Z 208 " =    1.409
peak=   -3.639 closest distance to " CH2 TRP A 179 " =    1.161
peak=   -3.635 closest distance to " O   HOH Z  37 " =    1.387
peak=   -3.629 closest distance to " O   HOH Z 380 " =    4.295
peak=   -3.614 closest distance to " O   HOH Z 234 " =    4.333
peak=   -3.595 closest distance to " CD2 LEU A 300 " =    2.576
peak=   -3.585 closest distance to " O   HOH Z 385 " =    3.858
peak=   -3.576 closest distance to " O   HOH Z  49 " =    0.924
peak=   -3.576 closest distance to " O   HOH Z 396 " =    1.478
peak=   -3.576 closest distance to " O   HOH Z  93 " =    1.249
peak=   -3.572 closest distance to " OG  SER A  26 " =    1.464
peak=   -3.569 closest distance to " O   HOH Z 377 " =    0.900
peak=   -3.568 closest distance to " CA  SER A 271 " =    2.297
peak=   -3.566 closest distance to " CE2 TYR A  30 " =    2.684
peak=   -3.560 closest distance to " CA  GLY A 203 " =    2.226
peak=   -3.560 closest distance to " OE1 GLN A  88 " =    1.006
peak=   -3.553 closest distance to " O   ALA A   1 " =    1.921
peak=   -3.549 closest distance to " O   HOH Z 423 " =    1.104
peak=   -3.543 closest distance to " CD  ARG A 156 " =    1.903
peak=   -3.529 closest distance to " CB  ALA A 291 " =    2.569
peak=   -3.524 closest distance to " O   HOH Z  11 " =    1.424
peak=   -3.521 closest distance to " O   VAL A 197 " =    1.335
peak=   -3.520 closest distance to " O   HOH Z 246 " =    1.211
peak=   -3.517 closest distance to " O   HOH Z 384 " =    1.939
peak=   -3.516 closest distance to " O   HOH Z 252 " =    1.008
peak=   -3.515 closest distance to " O   HOH Z 423 " =    2.235
peak=   -3.514 closest distance to " C   GLY A  91 " =    1.599
peak=   -3.514 closest distance to " CG  GLU A   2 " =    1.555
peak=   -3.514 closest distance to " CG2 THR A 221 " =    2.415
peak=   -3.509 closest distance to " NH2AARG A 275 " =    5.094
peak=   -3.503 closest distance to " CA  VAL A 197 " =    0.973
peak=   -3.500 closest distance to " O   ALA A 161 " =    1.606
peak=   -3.495 closest distance to " O   HOH Z  15 " =    1.611
peak=   -3.494 closest distance to " CE  LYS A 119 " =    0.963
peak=   -3.488 closest distance to " O   HOH Z 353 " =    2.608
peak=   -3.485 closest distance to " CA  ASP A 298 " =    1.070
peak=   -3.479 closest distance to " CB  CYS A 254 " =    2.304
peak=   -3.477 closest distance to " CD  LYS A 289 " =    2.429
peak=   -3.463 closest distance to " O   HOH Z 189 " =    1.779
peak=   -3.461 closest distance to " O  BHOH Z 338 " =    1.450
peak=   -3.459 closest distance to " CD1 TRP A  85 " =    1.128
peak=   -3.459 closest distance to " C   VAL A 265 " =    0.897
peak=   -3.456 closest distance to " CD2 PHE A  61 " =    1.859
peak=   -3.455 closest distance to " O   HOH Z  30 " =    0.922
peak=   -3.455 closest distance to " O   HOH Z  60 " =    1.984
peak=   -3.454 closest distance to " ND2 ASN A  60 " =    1.476
peak=   -3.449 closest distance to " O   HOH Z 137 " =    1.503
peak=   -3.443 closest distance to " O   HOH Z  38 " =    1.240
peak=   -3.438 closest distance to " SG  CYS A 254 " =    3.232
peak=   -3.438 closest distance to " CD  GLU A 236 " =    1.008
peak=   -3.434 closest distance to " O   HOH Z 275 " =    1.485
peak=   -3.433 closest distance to " N   GLY A  17 " =    1.574
peak=   -3.431 closest distance to " O   HOH Z 136 " =    2.068
peak=   -3.426 closest distance to " ND2 ASN A  60 " =    1.533
peak=   -3.422 closest distance to " O   HOH Z 185 " =    2.197
peak=   -3.420 closest distance to " O   HOH Z 202 " =    0.805
peak=   -3.418 closest distance to " CG  ARG A 219 " =    2.488
peak=   -3.410 closest distance to " O   HOH Z 124 " =    1.721
peak=   -3.405 closest distance to " O   HOH Z 427 " =    1.310
peak=   -3.400 closest distance to " NH1 ARG A 195 " =    2.670
peak=   -3.397 closest distance to " O   MET A  47 " =    2.597
peak=   -3.393 closest distance to " O   HOH Z 389 " =    1.187
peak=   -3.382 closest distance to " CD1 LEU A 101 " =    2.905
peak=   -3.376 closest distance to " O   HOH Z 198 " =    1.370
peak=   -3.366 closest distance to " O   HOH Z 100 " =    0.848
peak=   -3.362 closest distance to " NE2 GLN A  88 " =    0.874
peak=   -3.361 closest distance to " CG  ARG A 269 " =    2.340
peak=   -3.361 closest distance to " O   HOH Z 163 " =    4.685
peak=   -3.358 closest distance to " CB  PHE A 208 " =    2.376
peak=   -3.357 closest distance to " O   HOH Z 231 " =    1.368
peak=   -3.354 closest distance to " OG ASER A 164 " =    0.896
peak=   -3.351 closest distance to " O   HOH Z  69 " =    0.795
peak=   -3.346 closest distance to " CG  MET A 105 " =    0.808
peak=   -3.343 closest distance to " N   ALA A  43 " =    2.732
peak=   -3.341 closest distance to " CB  ALA A 291 " =    2.314
peak=   -3.338 closest distance to " NE  ARG A 138 " =    2.232
peak=   -3.337 closest distance to " CG2 VAL A 296 " =    0.776
peak=   -3.337 closest distance to " ND2BASN A 224 " =    2.058
peak=   -3.336 closest distance to " CB  LEU A 167 " =    2.097
peak=   -3.336 closest distance to " O   ALA A 158 " =    1.044
peak=   -3.335 closest distance to " CA  TRP A 274 " =    1.432
peak=   -3.334 closest distance to " O   HOH Z 272 " =    0.838
peak=   -3.334 closest distance to " O   HOH Z 243 " =    1.537
peak=   -3.327 closest distance to " O   HOH Z 352 " =    0.978
peak=   -3.326 closest distance to " O   HOH Z 171 " =    2.301
peak=   -3.323 closest distance to " CA  ALA A 137 " =    2.583
peak=   -3.316 closest distance to " OG  SER A  62 " =    1.517
peak=   -3.312 closest distance to " CG  PRO A 243 " =    1.535
peak=   -3.306 closest distance to " OD2 ASP A 298 " =    2.075
peak=   -3.301 closest distance to " N   THR A 235 " =    1.236
peak=   -3.292 closest distance to " CA  GLY A  23 " =    2.314
peak=   -3.291 closest distance to " N   GLY A 262 " =    2.031
peak=   -3.287 closest distance to " O   HOH Z 283 " =    2.132
peak=   -3.283 closest distance to " C   ALA A 158 " =    1.251
peak=   -3.283 closest distance to " O   HOH Z  94 " =    2.207
peak=   -3.282 closest distance to " CB  ALA A 227 " =    2.380
peak=   -3.280 closest distance to " O   HOH Z 150 " =    1.237
peak=   -3.277 closest distance to " OD2 ASP A 171 " =    1.897
peak=   -3.274 closest distance to " OG BSER A 134 " =    1.866
peak=   -3.264 closest distance to " CA  ARG A  66 " =    2.010
peak=   -3.263 closest distance to " NH2 ARG A 159 " =    2.299
peak=   -3.261 closest distance to " CG  GLU A 277 " =    1.300
peak=   -3.261 closest distance to " O   HOH Z 280 " =    1.435
peak=   -3.258 closest distance to " O   HOH Z 111 " =    2.887
peak=   -3.258 closest distance to " O   HOH Z 325 " =    1.604
peak=   -3.256 closest distance to " CB  TYR A  15 " =    2.311
peak=   -3.255 closest distance to " ND2 ASN A  39 " =    1.333
peak=   -3.253 closest distance to " O   HOH Z 231 " =    1.858
peak=   -3.252 closest distance to " SG ACYS A 201 " =    1.162
peak=   -3.247 closest distance to " O   HOH Z 100 " =    0.924
peak=   -3.237 closest distance to " CG  LEU A 101 " =    2.559
peak=   -3.237 closest distance to " CD2 LEU A 167 " =    1.771
peak=   -3.237 closest distance to " OE1 GLN A 194 " =    1.327
peak=   -3.235 closest distance to " O   VAL A 121 " =    0.950
peak=   -3.233 closest distance to " O   PRO A 198 " =    1.265
peak=   -3.232 closest distance to " CD1 LEU A  25 " =    2.536
peak=   -3.230 closest distance to " CB  SER A  63 " =    3.210
peak=   -3.222 closest distance to " CE3 TRP A  70 " =    1.885
peak=   -3.221 closest distance to " CD2 TYR A 293 " =    2.183
peak=   -3.221 closest distance to " O   GLY A 211 " =    1.521
peak=   -3.219 closest distance to " C   LEU A 101 " =    0.840
peak=   -3.219 closest distance to " OH  TYR A 172 " =    1.698
peak=   -3.218 closest distance to " O   HOH Z  43 " =    1.983
peak=   -3.217 closest distance to " O   HOH Z 210 " =    2.565
peak=   -3.215 closest distance to " O   LEU A 143 " =    1.424
peak=   -3.213 closest distance to " CG1 VAL A 296 " =    1.212
peak=   -3.211 closest distance to " NH2 ARG A 219 " =    2.294
peak=   -3.209 closest distance to " O   GLY A 196 " =    1.097
peak=   -3.199 closest distance to " O   HOH Z  39 " =    1.756
peak=   -3.196 closest distance to " O   ASP A 191 " =    1.454
peak=   -3.185 closest distance to " CB  SER A 216 " =    2.377
peak=   -3.185 closest distance to " CA  ASN A 127 " =    1.013
peak=   -3.182 closest distance to " O   ALA A  34 " =    2.133
peak=   -3.181 closest distance to " C   LEU A 255 " =    1.789
peak=   -3.179 closest distance to " NE  ARG A  79 " =    1.125
peak=   -3.179 closest distance to " O   GLY A  80 " =    2.278
peak=   -3.178 closest distance to " O   HOH Z 414 " =    1.427
peak=   -3.178 closest distance to " NH1BARG A 190 " =    2.199
peak=   -3.174 closest distance to " CB  ALA A 114 " =    2.371
peak=   -3.173 closest distance to " O   HOH Z  90 " =    1.346
peak=   -3.168 closest distance to " OG1 THR A 251 " =    2.985
peak=   -3.167 closest distance to " CZ  TYR A 169 " =    1.890
peak=   -3.164 closest distance to " CE3 TRP A 150 " =    1.990
peak=   -3.163 closest distance to " CD  ARG A 139 " =    1.510
peak=   -3.160 closest distance to " CG  ASP A  50 " =    2.424
peak=   -3.159 closest distance to " CD  PRO A 198 " =    1.051
peak=   -3.155 closest distance to " CD2 HIS A 115 " =    0.965
peak=   -3.152 closest distance to " O   HOH Z 402 " =    1.173
peak=   -3.150 closest distance to " O   HOH Z 111 " =    1.167
peak=   -3.145 closest distance to " CD  GLN A  88 " =    0.862
peak=   -3.143 closest distance to " OG  SER A  87 " =    1.490
peak=   -3.141 closest distance to " OE2 GLU A 277 " =    2.847
peak=   -3.132 closest distance to " CD1 LEU A 228 " =    2.526
peak=   -3.123 closest distance to " O   HOH Z 210 " =    0.710
peak=   -3.118 closest distance to " CE BMET A  47 " =    1.939
peak=   -3.110 closest distance to " O   HOH Z 410 " =    2.242
peak=   -3.104 closest distance to " O   HOH Z 108 " =    2.330
peak=   -3.103 closest distance to " CA  TYR A  30 " =    0.963
peak=   -3.100 closest distance to " OD1 ASN A 148 " =    1.610
peak=   -3.092 closest distance to " C   MET A 113 " =    1.048
peak=   -3.089 closest distance to " O   HOH Z  98 " =    1.807
peak=   -3.085 closest distance to " CG2 VAL A 189 " =    2.010
peak=   -3.072 closest distance to " C   HIS A 108 " =    1.149
peak=   -3.062 closest distance to " NZ  LYS A 166 " =    1.382
peak=   -3.053 closest distance to " CB  TRP A  85 " =    2.481
peak=   -3.029 closest distance to " O   HOH Z 117 " =    1.902
peak=   -3.026 closest distance to " O   HOH Z 165 " =    2.056

================= 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    :  0.4980 0.4933   6.300545e+00   6.288166e+00
   1_bss:  0.4903 0.4816   6.197748e+00   6.187597e+00
   1_xyz:  0.4330 0.4554   6.226855e+00   6.250036e+00
   1_adp:  0.3942 0.4475   6.179245e+00   6.240979e+00
   1_occ:  0.3938 0.4484   6.178767e+00   6.241656e+00
   2_bss:  0.3919 0.4429   6.179759e+00   6.240843e+00
   2_xyz:  0.3231 0.3935   6.045228e+00   6.170580e+00
   2_adp:  0.3054 0.3791   6.008302e+00   6.145074e+00
   2_occ:  0.3053 0.3790   6.007722e+00   6.144582e+00
   3_bss:  0.3037 0.3762   6.006909e+00   6.143284e+00
   3_xyz:  0.2311 0.2890   5.767510e+00   5.937809e+00
   3_adp:  0.2130 0.2748   5.707413e+00   5.893592e+00
   3_occ:  0.2127 0.2747   5.707075e+00   5.893620e+00
   4_bss:  0.2117 0.2736   5.705564e+00   5.891413e+00
   4_xyz:  0.1647 0.2182   5.486658e+00   5.704932e+00
   4_adp:  0.1443 0.1944   5.367103e+00   5.595287e+00
   4_occ:  0.1440 0.1943   5.366593e+00   5.595285e+00
   5_bss:  0.1441 0.1953   5.368552e+00   5.597489e+00
   5_xyz:  0.1320 0.1797   5.291115e+00   5.519411e+00
   5_adp:  0.1297 0.1749   5.273332e+00   5.495379e+00
   5_occ:  0.1295 0.1747   5.272644e+00   5.494970e+00
   5_bss:  0.1295 0.1746   5.272596e+00   5.494919e+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   6.334  10.393   7.502   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.334  10.393   7.502   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.334  10.393   7.502   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.334  10.393   7.502   0.000   0.000   0.000
   2_bss:  0.313  35.241   2.964   6.344   4.616   0.000   0.000   0.000
   2_xyz:  0.313  35.241   2.964   6.344   4.616   0.000   0.000   0.000
   2_adp:  0.313  35.241   2.964   6.344   4.616   0.000   0.000   0.000
   2_occ:  0.313  35.241   2.964   6.344   4.616   0.000   0.000   0.000
   3_bss:  0.301  52.376   1.508   3.590   2.296   0.000   0.000   0.000
   3_xyz:  0.301  52.376   1.508   3.590   2.296   0.000   0.000   0.000
   3_adp:  0.301  52.376   1.508   3.590   2.296   0.000   0.000   0.000
   3_occ:  0.301  52.376   1.508   3.590   2.296   0.000   0.000   0.000
   4_bss:  0.320  51.672   0.556   2.110   1.023   0.000   0.000   0.000
   4_xyz:  0.320  51.672   0.556   2.110   1.023   0.000   0.000   0.000
   4_adp:  0.320  51.672   0.556   2.110   1.023   0.000   0.000   0.000
   4_occ:  0.320  51.672   0.556   2.110   1.023   0.000   0.000   0.000
   5_bss:  0.317  51.672   0.173   1.210   0.716   0.000   0.000   0.000
   5_xyz:  0.317  51.672   0.173   1.210   0.716   0.000   0.000   0.000
   5_adp:  0.317  51.672   0.173   1.210   0.716   0.000   0.000   0.000
   5_occ:  0.317  51.672   0.173   1.210   0.716   0.000   0.000   0.000
   5_bss:  0.320  51.974  -0.478   0.402   0.075   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  63.627 0.3457  0.4067    77801.439
   1_bss:  63.081 0.3510  0.5101    74841.171
   1_xyz:  56.645 0.4334  0.6252    63316.850
   1_adp:  55.105 0.4528  0.7197    60328.794
   1_occ:  55.079 0.4532  0.7206    60473.223
   2_bss:  54.806 0.4565  0.6517    59999.479
   2_xyz:  44.884 0.5821  0.8423    45748.951
   2_adp:  42.303 0.6139  0.8825    41596.334
   2_occ:  42.292 0.6139  0.8825    41527.223
   3_bss:  42.005 0.6173  0.8232    41126.774
   3_xyz:  30.317 0.7533  0.9549    22591.879
   3_adp:  28.344 0.7754  0.9665    20413.076
   3_occ:  28.358 0.7753  0.9659    20405.278
   4_bss:  28.225 0.7766  0.9259    20215.313
   4_xyz:  21.771 0.8432  0.9761    12579.997
   4_adp:  18.902 0.8715  0.9834     9943.814
   4_occ:  18.897 0.8715  0.9831     9946.908
   5_bss:  18.929 0.8713  0.9649    10009.779
   5_xyz:  17.117 0.8881  0.9714     8457.001
   5_adp:  16.523 0.8937  0.9717     8101.981
   5_occ:  16.505 0.8939  0.9716     8102.870
   5_bss:  16.500 0.8940  0.9664     8100.707
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3837e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3837e+01
   1_xyz:   1.759  0.013  0.109 18.295  0.007  4.122   1.5208e-01
   1_adp:   1.759  0.013  0.109 18.295  0.007  4.122   1.5208e-01
   1_occ:   1.759  0.013  0.109 18.295  0.007  4.122   1.5208e-01
   2_bss:   1.759  0.013  0.109 18.295  0.007  4.122   1.5208e-01
   2_xyz:   1.319  0.010  0.089 17.004  0.005  4.113   1.0709e-01
   2_adp:   1.319  0.010  0.089 17.004  0.005  4.113   1.0709e-01
   2_occ:   1.319  0.010  0.089 17.004  0.005  4.113   1.0709e-01
   3_bss:   1.319  0.010  0.089 17.004  0.005  4.113   1.0709e-01
   3_xyz:   1.223  0.009  0.086 16.056  0.005  4.113   8.7910e-02
   3_adp:   1.223  0.009  0.086 16.056  0.005  4.113   8.7910e-02
   3_occ:   1.223  0.009  0.086 16.056  0.005  4.113   8.7910e-02
   4_bss:   1.223  0.009  0.086 16.056  0.005  4.113   8.7910e-02
   4_xyz:   1.181  0.009  0.086 15.744  0.004  4.112   8.0550e-02
   4_adp:   1.181  0.009  0.086 15.744  0.004  4.112   8.0550e-02
   4_occ:   1.181  0.009  0.086 15.744  0.004  4.112   8.0550e-02
   5_bss:   1.181  0.009  0.086 15.744  0.004  4.112   8.0550e-02
   5_xyz:   1.010  0.007  0.078 15.261  0.003  4.117   6.2835e-02
   5_adp:   1.010  0.007  0.078 15.261  0.003  4.117   6.2835e-02
   5_occ:   1.010  0.007  0.078 15.261  0.003  4.117   6.2835e-02
   5_bss:   1.010  0.007  0.078 15.261  0.003  4.117   6.2835e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.012   6.9769e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.012   6.9769e+00
   1_xyz:  15.301  0.172  0.500 87.418  0.052  2.167   1.0334e-01
   1_adp:  15.301  0.172  0.500 87.418  0.052  2.167   1.0334e-01
   1_occ:  15.301  0.172  0.500 87.418  0.052  2.167   1.0334e-01
   2_bss:  15.301  0.172  0.500 87.418  0.052  2.167   1.0334e-01
   2_xyz:   8.832  0.099  0.281 84.862  0.040  2.080   7.2253e-02
   2_adp:   8.832  0.099  0.281 84.862  0.040  2.080   7.2253e-02
   2_occ:   8.832  0.099  0.281 84.862  0.040  2.080   7.2253e-02
   3_bss:   8.832  0.099  0.281 84.862  0.040  2.080   7.2253e-02
   3_xyz:   7.320  0.059  0.282 76.754  0.058  2.211   1.1475e-01
   3_adp:   7.320  0.059  0.282 76.754  0.058  2.211   1.1475e-01
   3_occ:   7.320  0.059  0.282 76.754  0.058  2.211   1.1475e-01
   4_bss:   7.320  0.059  0.282 76.754  0.058  2.211   1.1475e-01
   4_xyz:   7.561  0.062  0.481 88.597  0.036  2.205   5.2816e-02
   4_adp:   7.561  0.062  0.481 88.597  0.036  2.205   5.2816e-02
   4_occ:   7.561  0.062  0.481 88.597  0.036  2.205   5.2816e-02
   5_bss:   7.561  0.062  0.481 88.597  0.036  2.205   5.2816e-02
   5_xyz:   6.840  0.040  0.478 80.721  0.034  2.333   7.5172e-02
   5_adp:   6.840  0.040  0.478 80.721  0.034  2.333   7.5172e-02
   5_occ:   6.840  0.040  0.478 80.721  0.034  2.333   7.5172e-02
   5_bss:   6.840  0.040  0.478 80.721  0.034  2.333   7.5172e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 129.85   0.00  15.63  88.84   0.00  13.54 129.85   0.00  26.99
   1_occ: 129.85   0.00  15.63  88.84   0.00  13.54 129.85   0.00  26.99
   2_bss: 129.85   0.00  15.63  88.84   0.00  13.54 129.85   0.00  26.99
   2_xyz: 129.85   0.00  15.63  88.84   0.00  13.54 129.85   0.00  26.99
   2_adp: 120.53   0.00  15.12  83.56   0.00  12.32 120.53   0.00  30.37
   2_occ: 120.53   0.00  15.12  83.56   0.00  12.32 120.53   0.00  30.37
   3_bss: 120.53   0.00  15.12  83.56   0.00  12.32 120.53   0.00  30.37
   3_xyz: 120.53   0.00  15.12  83.56   0.00  12.32 120.53   0.00  30.37
   3_adp: 144.30   0.00  15.08 144.30   0.00  11.74 119.72   2.31  33.23
   3_occ: 144.30   0.00  15.08 144.30   0.00  11.74 119.72   2.31  33.23
   4_bss: 144.30   0.00  15.08 144.30   0.00  11.74 119.72   2.31  33.23
   4_xyz: 144.30   0.00  15.08 144.30   0.00  11.74 119.72   2.31  33.23
   4_adp: 105.54   0.00  15.75 105.54   0.00  11.00 102.52   3.65  41.65
   4_occ: 105.54   0.00  15.75 105.54   0.00  11.00 102.52   3.65  41.65
   5_bss: 105.54   0.00  15.75 105.54   0.00  11.00 102.52   3.65  41.65
   5_xyz: 105.54   0.00  15.75 105.54   0.00  11.00 102.52   3.65  41.65
   5_adp: 104.92   0.57  15.25 104.92   0.57  10.64  98.11   3.08  40.37
   5_occ: 104.92   0.57  15.25 104.92   0.57  10.64  98.11   3.08  40.37
   5_bss: 105.46   1.11  15.79 105.46   1.11  11.18  98.65   3.61  40.91
------------------------------------------------------------------------
 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:    1.142    0.039    0.412
   1_adp:    1.142    0.039    0.412
   1_occ:    1.142    0.039    0.412
   2_bss:    1.142    0.039    0.412
   2_xyz:    1.896    0.042    0.602
   2_adp:    1.896    0.042    0.602
   2_occ:    1.896    0.042    0.602
   3_bss:    1.896    0.042    0.602
   3_xyz:    1.720    0.051    0.749
   3_adp:    1.720    0.051    0.749
   3_occ:    1.720    0.051    0.749
   4_bss:    1.720    0.051    0.749
   4_xyz:    1.868    0.015    0.841
   4_adp:    1.868    0.015    0.841
   4_occ:    1.868    0.015    0.841
   5_bss:    1.868    0.015    0.841
   5_xyz:    1.843    0.007    0.870
   5_adp:    1.843    0.007    0.870
   5_occ:    1.843    0.007    0.870
   5_bss:    1.843    0.007    0.870
------------------------------------------------------------------------

CPU time actual refinement: 351.22


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/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_947/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_947/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 351.07 
  Macro-tasks:
    bulk solvent and scale       = 40.67  
    individual site refinement   = 147.90 
    weights calculation          = 32.07  
    collect and process          = 6.13   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 226.87 
  Micro-tasks:
    mask                            = 2.46   
    f_calc                          = 113.61 
    alpha_beta                      = 8.08   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 122.65 
    fmodel                         = 6.74   
    r_factors                      = 0.27   
    phase_errors                   = 10.02  
    foms                           = 0.19   
    TOTAL for micro-tasks          = 265.14 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.953 micro seconds
Total CPU time: 6.08 minutes
from_scatterers_fft:    641 calls, 113.27 s
gradients_fft:          585 calls, 109.61 s

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

# Date 2008-01-16 Time 02:49:32 PST -0800 (1200480572.62 s)
Start R-work = 0.4980, R-free = 0.4933 (no bulk solvent and anisotropic scale)
Final R-work = 0.1453, R-free = 0.1915 (no bulk solvent and anisotropic scale)

Start R-work = 0.4903, R-free = 0.4816
Final R-work = 0.1295, R-free = 0.1746