# Date 2008-01-16 Time 00:58:28 PST -0800 (1200473908.84 s)
#phil __OFF__

Command line arguments: "../242.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10014
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 242

-------------------------------------------------------------------------------
  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: (69.1963, 45.7567, 84.2302, 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: 3.32, per 1000 atoms: 1.18


================================== 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: (69.1963, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.728 1.95037
Completeness in resolution range: 0.976228
Completeness with d_max=infinity: 0.973221

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.7280
                             d_min =   1.9504

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: (69.1963, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.728 1.95037
Completeness in resolution range: 0.976228
Completeness with d_max=infinity: 0.973221

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.7284 -  4.1731 [2099/2124]  1889   210  10.0%
  bin  2:  4.1731 -  3.3248 [2032/2052]  1829   203  10.0%
  bin  3:  3.3248 -  2.9082 [1997/2016]  1795   202  10.1%
  bin  4:  2.9082 -  2.6440 [1974/2004]  1780   194   9.8%
  bin  5:  2.6440 -  2.4554 [1978/1997]  1781   197  10.0%
  bin  6:  2.4554 -  2.3112 [1956/1981]  1761   195  10.0%
  bin  7:  2.3112 -  2.1959 [1945/1973]  1745   200  10.3%
  bin  8:  2.1959 -  2.1006 [1950/1986]  1756   194   9.9%
  bin  9:  2.1006 -  2.0199 [1927/1969]  1740   187   9.7%
  bin 10:  2.0199 -  1.9504 [1731/1964]  1554   177  10.2%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/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:
        0.99 -     1.78: 11
        1.78 -     2.56: 122
        2.56 -     3.34: 4135
        3.34 -     4.12: 9732
        4.12 -     4.90: 15339
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  52 " - " O   HOH Z 183 "  0.994 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.171 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.202 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 178 " - " O   HOH Z 403 "  1.480 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  37 " - " O   HOH Z 416 "  1.526 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 29334 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_242/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/model_refine_001.geo

CPU time processing inputs: 10.11


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.19625 45.75675 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5247   r_free= 0.5352   ksol= 0.00   Bsol= 0.00   scale= 0.775    |
|                                                                             |
| 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:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.314857                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7284 -  4.6543 0.99   1372  152 0.4560 0.4815      6.6855      6.7412|
|  2:  4.6543 -  3.7138 0.99   1316  146 0.4900 0.4746      6.8966      6.8876|
|  3:  3.7138 -  3.2501 0.99   1286  144 0.5145 0.4950       6.771      6.8233|
|  4:  3.2501 -  2.9555 0.99   1279  144 0.5091 0.4841      6.5913      6.5365|
|  5:  2.9555 -  2.7451 0.99   1281  141 0.5509 0.5407      6.4167      6.4102|
|  6:  2.7451 -  2.5842 0.99   1271  139 0.5472 0.5990      6.3199      6.2646|
|  7:  2.5842 -  2.4554 0.99   1269  140 0.5385 0.5247      6.2551      6.2397|
|  8:  2.4554 -  2.3490 0.98   1256  143 0.5693 0.5687      6.2184      6.1799|
|  9:  2.3490 -  2.2589 0.98   1246  136 0.5430 0.6320      6.1323      6.1851|
| 10:  2.2589 -  2.1812 1.00   1246  142 0.5608 0.5441      6.1381      6.1624|
| 11:  2.1812 -  2.1132 0.97   1257  137 0.5473 0.5864      6.0613      6.0667|
| 12:  2.1132 -  2.0529 0.98   1235  138 0.5286 0.5691      6.0003      6.0353|
| 13:  2.0529 -  1.9990 0.99   1245  142 0.5562 0.5353      5.9085      5.8798|
| 14:  1.9990 -  1.9504 0.84   1071  115 0.5449 0.5234      5.8541      5.7623|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7284 -  4.6543  1372   152  0.52  49.45   0.77     0.58     128608.03|
|  2:  4.6543 -  3.7138  1316   146  0.54  48.13   0.82     0.63     175059.83|
|  3:  3.7138 -  3.2501  1286   144  0.43  57.29   0.83     0.58     177163.78|
|  4:  3.2501 -  2.9555  1279   144  0.35  63.37   0.79     0.46     143858.02|
|  5:  2.9555 -  2.7451  1281   141  0.26  70.20   0.72     0.34     106748.75|
|  6:  2.7451 -  2.5842  1271   139  0.22  73.28   0.72     0.26      87396.28|
|  7:  2.5842 -  2.4554  1269   140  0.15  78.44   0.73     0.18      79455.58|
|  8:  2.4554 -  2.3490  1256   143  0.14  79.89   0.74     0.17      73195.52|
|  9:  2.3490 -  2.2589  1246   136  0.13  80.54   0.72     0.15      66804.71|
| 10:  2.2589 -  2.1812  1246   142  0.14  79.88   0.74     0.17      60781.20|
| 11:  2.1812 -  2.1132  1257   137  0.10  82.35   0.77     0.14      57474.05|
| 12:  2.1132 -  2.0529  1235   138  0.13  80.36   0.78     0.17      52163.64|
| 13:  2.0529 -  1.9990  1245   142  0.18  76.39   0.75     0.24      42344.75|
| 14:  1.9990 -  1.9504  1071   115  0.31  67.05   0.75     0.35      30265.67|
|alpha:            min =        0.14 max =            0.63 mean =         0.32|
|beta:             min =    30265.67 max =       177163.78 mean =     93024.24|
|figures of merit: min =        0.00 max =            1.00 mean =         0.26|
|phase err.(work): min =        0.00 max =           90.00 mean =        70.25|
|phase err.(test): min =        0.00 max =           89.92 mean =        70.70|
|-----------------------------------------------------------------------------|

============================== 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 = 36.816833             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.178   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.754217              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 85.495   (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 |  0.579 -  1.011:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.011 -  1.443:        6 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.443 -  1.875:       31 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.875 -  2.307:      221 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.307 -  2.740:      935 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.740 -  3.172:     2204 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.172 -  3.604:     3787 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.604 -  4.036:     5616 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.036 -  4.468:     7448 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.468 -  4.900:     9140 |
|-----------------------------------------------------------------------------|
|-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 |       52.285 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.084    4.900  0.579 |       3.586 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    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 = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5268   r_free= 0.5372   ksol= 0.00   Bsol= 0.00   scale= 0.745    |
|                                                                             |
| 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:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.314691                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5176   r_free= 0.5246   ksol= 0.37   Bsol= 0.00   scale= 0.937    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.68,7.88,7.85,0.00,0.00,0.00); trace/3= 7.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.310470                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 26.913627             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.745   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.077931              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.491   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5176      final r-factor (work) = 0.4809          |
| start r-factor (free) = 0.5246      final r-factor (free) = 0.5069          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 137.2253 = 26.91 * 0.50 * 6.3120 + 1.00 * 52.2855                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 84.7414 = 26.91 * 0.50 * 6.2856 + 1.00 * 0.1579                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4809      final r-factor (work) = 0.4496          |
| start r-factor (free) = 0.5069      final r-factor (free) = 0.5066          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 19.3609 = 3.08 * 1.00 * 6.2856 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 19.2981 = 3.08 * 1.00 * 6.2612 + 1.00 * 0.0264                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.81   18.17    None  None   None       |
|    all(noH): 2823   0      0.00    95.81   18.17    None  None   None       |
|    Sol.    : 438    0      0.00    95.81   20.48    None  None   None       |
|    Mac.    : 2385   0      0.00    85.99   17.74    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 -   9.581:  807   |   5:    47.905 -  57.485:   60        |
|      1:     9.581 -  19.162:  900   |   6:    57.485 -  67.066:   25        |
|      2:    19.162 -  28.743:  563   |   7:    67.066 -  76.647:   10        |
|      3:    28.743 -  38.324:  314   |   8:    76.647 -  86.228:    3        |
|      4:    38.324 -  47.905:  139   |   9:    86.228 -  95.809:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4496 r_free = 0.5066             target_work(ml) = 6.256         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4488 r_free = 0.5067             target_work(ml) = 6.256         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4488   r_free= 0.5067   ksol= 0.37   Bsol= 0.00   scale= 1.094    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.68,7.88,7.85,0.00,0.00,0.00); trace/3= 7.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.256173                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4482   r_free= 0.5050   ksol= 0.36   Bsol= 20.00   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.38,5.16,5.82,0.00,0.00,0.00); trace/3= 4.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.256895                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.173929             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.031  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.454466              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.409  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4482      final r-factor (work) = 0.4105          |
| start r-factor (free) = 0.5050      final r-factor (free) = 0.4848          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.4328 = 21.17 * 0.50 * 6.2601 + 1.00 * 0.1579                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.0365 = 21.17 * 0.50 * 6.2271 + 1.00 * 0.1105                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4105      final r-factor (work) = 0.3993          |
| start r-factor (free) = 0.4848      final r-factor (free) = 0.4802          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.1220 = 1.45 * 1.00 * 6.2271 + 1.00 * 0.0649                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.0360 = 1.45 * 1.00 * 6.2010 + 1.00 * 0.0168                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.98  17.46    None  None   None       |
|    all(noH): 2823   0      0.00    100.98  17.46    None  None   None       |
|    Sol.    : 438    0      0.00    100.98  20.39    None  None   None       |
|    Mac.    : 2385   0      0.00    90.76   16.92    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 -  10.098:  864   |   5:    50.489 -  60.587:   35        |
|      1:    10.098 -  20.196: 1027   |   6:    60.587 -  70.685:    8        |
|      2:    20.196 -  30.294:  542   |   7:    70.685 -  80.783:    7        |
|      3:    30.294 -  40.392:  253   |   8:    80.783 -  90.881:    2        |
|      4:    40.392 -  50.489:   83   |   9:    90.881 - 100.979:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3993 r_free = 0.4802             target_work(ml) = 6.197         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3993 r_free = 0.4803             target_work(ml) = 6.196         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       32 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3993   r_free= 0.4803   ksol= 0.36   Bsol= 20.00   scale= 1.076   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.38,5.16,5.82,0.00,0.00,0.00); trace/3= 4.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.196321                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3996   r_free= 0.4816   ksol= 0.34   Bsol= 48.48   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.40,3.39,4.05,0.00,0.00,0.00); trace/3= 3.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.198393                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.035917             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.322  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 8.508550              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.785  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3996      final r-factor (work) = 0.3576          |
| start r-factor (free) = 0.4816      final r-factor (free) = 0.4474          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 65.3299 = 21.04 * 0.50 * 6.2008 + 1.00 * 0.1099                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 64.9838 = 21.04 * 0.50 * 6.1666 + 1.00 * 0.1241                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3576      final r-factor (work) = 0.3297          |
| start r-factor (free) = 0.4474      final r-factor (free) = 0.4427          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 52.4852 = 8.51 * 1.00 * 6.1666 + 1.00 * 0.0166                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 51.8947 = 8.51 * 1.00 * 6.0940 + 1.00 * 0.0435                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    129.86  20.00    None  None   None       |
|    all(noH): 2823   0      0.00    129.86  20.00    None  None   None       |
|    Sol.    : 438    0      0.00    128.02  29.58    None  None   None       |
|    Mac.    : 2385   0      0.00    129.86  18.24    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.986: 1334   |   5:    64.930 -  77.916:   78        |
|      1:    12.986 -  25.972:  641   |   6:    77.916 -  90.902:   19        |
|      2:    25.972 -  38.958:  409   |   7:    90.902 - 103.888:    6        |
|      3:    38.958 -  51.944:  200   |   8:   103.888 - 116.874:    2        |
|      4:    51.944 -  64.930:  130   |   9:   116.874 - 129.860:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3297 r_free = 0.4427             target_work(ml) = 6.088         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       32 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3297 r_free = 0.4430             target_work(ml) = 6.088         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       31 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3297   r_free= 0.4430   ksol= 0.34   Bsol= 48.48   scale= 1.056   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.40,3.39,4.05,0.00,0.00,0.00); trace/3= 3.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.087821                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3301   r_free= 0.4419   ksol= 0.34   Bsol= 48.48   scale= 1.070   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.34,3.44,4.29,0.00,0.00,0.00); trace/3= 3.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.086847                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.328947             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.014   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.463099              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.071  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3301      final r-factor (work) = 0.2943          |
| start r-factor (free) = 0.4419      final r-factor (free) = 0.3970          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.9427 = 17.33 * 0.50 * 6.0960 + 1.00 * 0.1244                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.5536 = 17.33 * 0.50 * 6.0527 + 1.00 * 0.1104                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2943      final r-factor (work) = 0.2835          |
| start r-factor (free) = 0.3970      final r-factor (free) = 0.3654          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8470 = 0.46 * 1.00 * 6.0527 + 1.00 * 0.0441                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7869 = 0.46 * 1.00 * 5.9932 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 20      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    117.80  14.76    None  None   None       |
|    all(noH): 2823   0      0.00    117.80  14.76    None  None   None       |
|    Sol.    : 438    0      0.00    117.80  28.87    None  None   None       |
|    Mac.    : 2385   0      0.00    116.90  12.17    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.780: 1499   |   5:    58.902 -  70.682:   11        |
|      1:    11.780 -  23.561:  795   |   6:    70.682 -  82.462:    7        |
|      2:    23.561 -  35.341:  323   |   7:    82.462 -  94.243:    2        |
|      3:    35.341 -  47.121:  134   |   8:    94.243 - 106.023:    2        |
|      4:    47.121 -  58.902:   47   |   9:   106.023 - 117.803:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2835 r_free = 0.3654             target_work(ml) = 5.951         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       31 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2832 r_free = 0.3657             target_work(ml) = 5.951         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2832   r_free= 0.3657   ksol= 0.34   Bsol= 48.48   scale= 1.067   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.34,3.44,4.29,0.00,0.00,0.00); trace/3= 3.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.950666                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2823   r_free= 0.3632   ksol= 0.35   Bsol= 47.44   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.79,1.95,2.61,0.00,0.00,0.00); trace/3= 2.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.947918                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.844164              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.597  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.520693              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 107.958  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2823      final r-factor (work) = 0.2367          |
| start r-factor (free) = 0.3632      final r-factor (free) = 0.3060          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.6216 = 4.84 * 0.50 * 5.9912 + 1.00 * 0.1104                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.3217 = 4.84 * 0.50 * 5.8836 + 1.00 * 0.0712                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2367      final r-factor (work) = 0.2154          |
| start r-factor (free) = 0.3060      final r-factor (free) = 0.2867          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0742 = 0.52 * 1.00 * 5.8836 + 1.00 * 0.0107                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0061 = 0.52 * 1.00 * 5.7499 + 1.00 * 0.0122                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.16  15.16    None  None   None       |
|    all(noH): 2823   0      0.00    114.16  15.16    None  None   None       |
|    Sol.    : 438    0      1.67    110.82  37.81    None  None   None       |
|    Mac.    : 2385   0      0.00    114.16  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 -  11.416: 1611   |   5:    57.079 -  68.495:   58        |
|      1:    11.416 -  22.832:  633   |   6:    68.495 -  79.911:   11        |
|      2:    22.832 -  34.248:  253   |   7:    79.911 -  91.327:    2        |
|      3:    34.248 -  45.664:  145   |   8:    91.327 - 102.743:    3        |
|      4:    45.664 -  57.079:  105   |   9:   102.743 - 114.159:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2154 r_free = 0.2867             target_work(ml) = 5.717         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2149 r_free = 0.2862             target_work(ml) = 5.715         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2149   r_free= 0.2862   ksol= 0.35   Bsol= 47.44   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.79,1.95,2.61,0.00,0.00,0.00); trace/3= 2.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.715308                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7284 -  4.6543 0.99   1372  152 0.1529 0.2089      5.8044       5.958|
|  2:  4.6543 -  3.7138 0.99   1316  146 0.1524 0.2508      6.0061      6.4001|
|  3:  3.7138 -  3.2501 0.99   1286  144 0.1956 0.2496      6.0621      6.2947|
|  4:  3.2501 -  2.9555 0.99   1279  144 0.2317 0.2906      6.0201      6.1575|
|  5:  2.9555 -  2.7451 0.99   1281  141 0.2549 0.3255      5.9018       6.079|
|  6:  2.7451 -  2.5842 0.99   1271  139 0.2340 0.3268      5.7814      5.9104|
|  7:  2.5842 -  2.4554 0.99   1269  140 0.2460 0.2871      5.7372      5.8264|
|  8:  2.4554 -  2.3490 0.98   1256  143 0.2392 0.3286       5.674      5.9046|
|  9:  2.3490 -  2.2589 0.98   1246  136 0.2351 0.2938      5.6193      5.7578|
| 10:  2.2589 -  2.1812 1.00   1246  142 0.2336 0.3259      5.5698      5.7454|
| 11:  2.1812 -  2.1132 0.97   1257  137 0.2304 0.3178      5.5268      5.7965|
| 12:  2.1132 -  2.0529 0.98   1235  138 0.2332 0.2922      5.4686      5.6805|
| 13:  2.0529 -  1.9990 0.99   1245  142 0.2438 0.3065      5.4044      5.5894|
| 14:  1.9990 -  1.9504 0.84   1071  115 0.2391 0.3109      5.3325      5.4555|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7284 -  4.6543  1372   152  0.88  16.91   0.98     0.94      18278.16|
|  2:  4.6543 -  3.7138  1316   146  0.88  17.78   1.06     1.04      29855.67|
|  3:  3.7138 -  3.2501  1286   144  0.81  25.17   1.09     1.06      40057.56|
|  4:  3.2501 -  2.9555  1279   144  0.78  27.80   1.06     1.00      35313.09|
|  5:  2.9555 -  2.7451  1281   141  0.74  31.26   1.02     0.93      28254.67|
|  6:  2.7451 -  2.5842  1271   139  0.77  29.16   1.01     0.93      22202.59|
|  7:  2.5842 -  2.4554  1269   140  0.75  31.05   1.04     0.99      21536.58|
|  8:  2.4554 -  2.3490  1256   143  0.76  30.31   1.04     0.95      18200.85|
|  9:  2.3490 -  2.2589  1246   136  0.76  30.14   1.04     0.96      17210.41|
| 10:  2.2589 -  2.1812  1246   142  0.77  29.48   1.06     0.95      14358.34|
| 11:  2.1812 -  2.1132  1257   137  0.76  30.69   1.09     1.01      14351.80|
| 12:  2.1132 -  2.0529  1235   138  0.76  30.58   1.08     0.98      12887.11|
| 13:  2.0529 -  1.9990  1245   142  0.74  31.76   1.06     0.97      11388.69|
| 14:  1.9990 -  1.9504  1071   115  0.77  29.92   1.04     0.94       9162.14|
|alpha:            min =        0.93 max =            1.06 mean =         0.98|
|beta:             min =     9162.14 max =        40057.56 mean =     21153.32|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.96 mean =        27.87|
|phase err.(test): min =        0.00 max =           89.70 mean =        26.82|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2143   r_free= 0.2851   ksol= 0.35   Bsol= 48.84   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.43,-0.25,0.69,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.713993                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.73 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2143   r_free= 0.2851   ksol= 0.35   Bsol= 48.84   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.43,-0.25,0.69,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.713993                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7284 -  4.6543 0.99   1372  152 0.1508 0.2059      5.7967      5.9547|
|  2:  4.6543 -  3.7138 0.99   1316  146 0.1519 0.2481      6.0047      6.3941|
|  3:  3.7138 -  3.2501 0.99   1286  144 0.1953 0.2469      6.0575      6.2885|
|  4:  3.2501 -  2.9555 0.99   1279  144 0.2315 0.2879      6.0184      6.1549|
|  5:  2.9555 -  2.7451 0.99   1281  141 0.2547 0.3259      5.9006      6.0783|
|  6:  2.7451 -  2.5842 0.99   1271  139 0.2337 0.3271      5.7809      5.9114|
|  7:  2.5842 -  2.4554 0.99   1269  140 0.2457 0.2871      5.7362       5.826|
|  8:  2.4554 -  2.3490 0.98   1256  143 0.2394 0.3287      5.6744      5.9048|
|  9:  2.3490 -  2.2589 0.98   1246  136 0.2348 0.2941      5.6196      5.7574|
| 10:  2.2589 -  2.1812 1.00   1246  142 0.2336 0.3268      5.5701      5.7467|
| 11:  2.1812 -  2.1132 0.97   1257  137 0.2301 0.3186      5.5268      5.7984|
| 12:  2.1132 -  2.0529 0.98   1235  138 0.2330 0.2918      5.4686      5.6801|
| 13:  2.0529 -  1.9990 0.99   1245  142 0.2437 0.3065      5.4043      5.5897|
| 14:  1.9990 -  1.9504 0.84   1071  115 0.2392 0.3105      5.3323      5.4552|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7284 -  4.6543  1372   152  0.88  16.94   0.98     0.93      18239.95|
|  2:  4.6543 -  3.7138  1316   146  0.88  17.67   1.05     1.04      29552.67|
|  3:  3.7138 -  3.2501  1286   144  0.81  24.97   1.07     1.04      39406.33|
|  4:  3.2501 -  2.9555  1279   144  0.79  27.61   1.04     0.99      34905.47|
|  5:  2.9555 -  2.7451  1281   141  0.75  31.20   1.00     0.92      28131.42|
|  6:  2.7451 -  2.5842  1271   139  0.77  29.16   0.99     0.91      22224.91|
|  7:  2.5842 -  2.4554  1269   140  0.75  31.05   1.01     0.96      21517.35|
|  8:  2.4554 -  2.3490  1256   143  0.76  30.33   1.00     0.92      18250.11|
|  9:  2.3490 -  2.2589  1246   136  0.76  30.15   1.01     0.92      17224.18|
| 10:  2.2589 -  2.1812  1246   142  0.77  29.50   1.02     0.91      14397.47|
| 11:  2.1812 -  2.1132  1257   137  0.75  30.71   1.05     0.97      14371.51|
| 12:  2.1132 -  2.0529  1235   138  0.76  30.63   1.03     0.94      12918.46|
| 13:  2.0529 -  1.9990  1245   142  0.74  31.77   1.02     0.93      11396.25|
| 14:  1.9990 -  1.9504  1071   115  0.77  29.93   1.00     0.90       9155.33|
|alpha:            min =        0.90 max =            1.04 mean =         0.95|
|beta:             min =     9155.33 max =        39406.33 mean =     21052.90|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.95 mean =        27.84|
|phase err.(test): min =        0.00 max =           89.34 mean =        26.77|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.113)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.40    115.56  16.56    None  None   None       |
|    all(noH): 2823   0      1.40    115.56  16.56    None  None   None       |
|    Sol.    : 438    0      3.07    112.22  39.21    None  None   None       |
|    Mac.    : 2385   0      1.40    115.56  12.40    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:     1.399 -  12.815: 1611   |   5:    58.479 -  69.895:   58        |
|      1:    12.815 -  24.231:  633   |   6:    69.895 -  81.310:   11        |
|      2:    24.231 -  35.647:  253   |   7:    81.310 -  92.726:    2        |
|      3:    35.647 -  47.063:  145   |   8:    92.726 - 104.142:    3        |
|      4:    47.063 -  58.479:  105   |   9:   104.142 - 115.558:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 379         
Filter by distance & map next to the model:
   mapped sites are within: 0.270 - 5.266
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 376 from: 379
   mapped sites are within: 0.724 - 5.266

peak=    7.827 closest distance to " O   HOH Z  72 " =    1.726
peak=    7.224 closest distance to " C   SER A  62 " =    1.247
peak=    6.107 closest distance to " O   ARG A  36 " =    1.030
peak=    5.962 closest distance to " O   GLU A  37 " =    1.040
peak=    5.950 closest distance to " O   HOH Z  15 " =    1.188
peak=    5.902 closest distance to " CB  VAL A 296 " =    1.305
peak=    5.679 closest distance to " CB  ASN A  60 " =    1.550
peak=    5.553 closest distance to " OD2 ASP A  27 " =    1.142
peak=    5.486 closest distance to " N   PHE A  59 " =    0.964
peak=    5.482 closest distance to " CB  VAL A 230 " =    1.508
peak=    5.373 closest distance to " CG  ASP A  50 " =    1.258
peak=    5.299 closest distance to " CG  ASP A 270 " =    1.262
peak=    5.154 closest distance to " N   THR A  42 " =    0.860
peak=    5.082 closest distance to " OG1 THR A  42 " =    0.929
peak=    5.079 closest distance to " O   HOH Z 321 " =    1.496
peak=    5.022 closest distance to " NH1BARG A 275 " =    1.445
peak=    5.010 closest distance to " CG1 VAL A 265 " =    1.248
peak=    4.998 closest distance to " CG2BVAL A 121 " =    1.215
peak=    4.978 closest distance to " OD1 ASP A 286 " =    1.301
peak=    4.877 closest distance to " O   HOH Z 363 " =    2.083
peak=    4.867 closest distance to " O   HOH Z 275 " =    1.035
peak=    4.855 closest distance to " NZ BLYS A 290 " =    1.156
peak=    4.822 closest distance to " O   HOH Z 161 " =    1.283
peak=    4.753 closest distance to " CB  ASN A  60 " =    1.255
peak=    4.737 closest distance to " O   HOH Z 205 " =    2.429
peak=    4.733 closest distance to " OD2 ASP A 253 " =    1.189
peak=    4.725 closest distance to " O   HOH Z 223 " =    1.555
peak=    4.702 closest distance to " O   HOH Z 244 " =    1.455
peak=    4.657 closest distance to " N   ASN A  60 " =    1.328
peak=    4.654 closest distance to " OD1 ASN A  45 " =    1.408
peak=    4.624 closest distance to " O   HOH Z  64 " =    2.222
peak=    4.622 closest distance to " N   ASN A 285 " =    0.893
peak=    4.589 closest distance to " CG  ASP A  27 " =    1.259
peak=    4.582 closest distance to " O   HOH Z 289 " =    1.970
peak=    4.539 closest distance to " C   ASN A 284 " =    0.931
peak=    4.537 closest distance to " CD  ARG A 138 " =    1.213
peak=    4.532 closest distance to " NH2 ARG A  56 " =    2.378
peak=    4.527 closest distance to " OG  SER A  22 " =    1.359
peak=    4.525 closest distance to " NH1 ARG A 159 " =    1.067
peak=    4.517 closest distance to " O   HOH Z 349 " =    1.215
peak=    4.505 closest distance to " CB  ASP A  27 " =    1.051
peak=    4.478 closest distance to " O   PHE A  61 " =    0.869
peak=    4.461 closest distance to " O   HOH Z  31 " =    0.877
peak=    4.451 closest distance to " O   GLY A 111 " =    1.668
peak=    4.440 closest distance to " O   HOH Z 137 " =    1.314
peak=    4.438 closest distance to " O   HOH Z 429 " =    1.304
peak=    4.427 closest distance to " O   ARG A  66 " =    1.183
peak=    4.415 closest distance to " CE2 PHE A  16 " =    1.050
peak=    4.404 closest distance to " OD1 ASP A 298 " =    1.805
peak=    4.354 closest distance to " CB  GLU A  37 " =    0.930
peak=    4.349 closest distance to " CA  ASN A 284 " =    1.205
peak=    4.331 closest distance to " O   HOH Z 316 " =    1.476
peak=    4.305 closest distance to " CZ BARG A 145 " =    2.163
peak=    4.279 closest distance to " OG  SER A 276 " =    0.984
peak=    4.267 closest distance to " O   HOH Z 381 " =    2.341
peak=    4.263 closest distance to " CB  ARG A  36 " =    1.108
peak=    4.240 closest distance to " CB  LEU A   5 " =    1.172
peak=    4.236 closest distance to " O   HOH Z 138 " =    1.278
peak=    4.232 closest distance to " CG2 THR A  29 " =    1.090
peak=    4.231 closest distance to " CA  TYR A  30 " =    1.250
peak=    4.220 closest distance to " O   HOH Z 116 " =    1.769
peak=    4.220 closest distance to " CZ3 TRP A  70 " =    1.025
peak=    4.215 closest distance to " O   HOH Z 159 " =    2.204
peak=    4.205 closest distance to " CG  TYR A  68 " =    1.332
peak=    4.187 closest distance to " C   ASN A 285 " =    0.951
peak=    4.158 closest distance to " CG2 THR A 246 " =    1.260
peak=    4.146 closest distance to " O   ALA A 165 " =    1.081
peak=    4.144 closest distance to " ND2 ASN A 285 " =    1.454
peak=    4.140 closest distance to " CA  ALA A  51 " =    1.371
peak=    4.116 closest distance to " O   HOH Z 250 " =    1.901
peak=    4.116 closest distance to " CE1 PHE A 283 " =    1.114
peak=    4.114 closest distance to " OG ASER A 134 " =    1.304
peak=    4.113 closest distance to " CG  LEU A   5 " =    1.679
peak=    4.108 closest distance to " O   HOH Z  41 " =    1.098
peak=    4.104 closest distance to " O   HOH Z 350 " =    1.960
peak=    4.101 closest distance to " O   HOH Z 112 " =    1.766
peak=    4.083 closest distance to " N   SER A  63 " =    0.750
peak=    4.073 closest distance to " N   ALA A 160 " =    0.934
peak=    4.070 closest distance to " O   HOH Z 390 " =    1.944
peak=    4.068 closest distance to " CA  PHE A  59 " =    1.031
peak=    4.063 closest distance to " N   LYS A 119 " =    0.997
peak=    4.058 closest distance to " CA  LEU A 282 " =    1.162
peak=    4.052 closest distance to " CG  PRO A 198 " =    1.397
peak=    4.050 closest distance to " CG2BVAL A 121 " =    0.895
peak=    4.045 closest distance to " N   ARG A 275 " =    0.771
peak=    4.044 closest distance to " N   TYR A  15 " =    1.240
peak=    4.036 closest distance to " CB  ASN A 301 " =    1.188
peak=    4.031 closest distance to " CG  LYS A 119 " =    1.447
peak=    4.022 closest distance to " CE1 PHE A 208 " =    0.984
peak=    4.019 closest distance to " CA  PHE A 130 " =    1.344
peak=    4.011 closest distance to " O   HOH Z  54 " =    1.815
peak=    4.007 closest distance to " CB  THR A 264 " =    0.889
peak=    4.003 closest distance to " O   HOH Z 371 " =    1.912
peak=    3.992 closest distance to " O   HOH Z  61 " =    2.276
peak=    3.988 closest distance to " N   LEU A  25 " =    0.909
peak=    3.988 closest distance to " N   VAL A 121 " =    0.862
peak=    3.982 closest distance to " CG2 ILE A 234 " =    1.080
peak=    3.977 closest distance to " OG  SER A  22 " =    2.857
peak=    3.970 closest distance to " NH1AARG A 145 " =    0.763
peak=    3.967 closest distance to " O   HOH Z 410 " =    1.927
peak=    3.965 closest distance to " O   HOH Z 373 " =    2.088
peak=    3.953 closest distance to " O   HOH Z 366 " =    1.903
peak=    3.947 closest distance to " OE2 GLU A  46 " =    0.909
peak=    3.942 closest distance to " OE1 GLU A  46 " =    1.030
peak=    3.934 closest distance to " O   HOH Z 345 " =    2.124
peak=    3.930 closest distance to " O   GLU A 277 " =    1.159
peak=    3.923 closest distance to " N   GLY A 287 " =    1.040
peak=    3.900 closest distance to " O   HOH Z  27 " =    1.381
peak=    3.897 closest distance to " N   GLY A 111 " =    1.004
peak=    3.896 closest distance to " O   HOH Z 326 " =    2.070
peak=    3.895 closest distance to " CB  ALA A 256 " =    1.034
peak=    3.893 closest distance to " O   HOH Z 120 " =    1.244
peak=    3.892 closest distance to " CG2 VAL A 296 " =    1.122
peak=    3.891 closest distance to " O   HOH Z 212 " =    1.884
peak=    3.877 closest distance to " O   HOH Z 269 " =    1.687
peak=    3.876 closest distance to " C   THR A  42 " =    0.771
peak=    3.871 closest distance to " CA  GLY A  80 " =    0.754
peak=    3.871 closest distance to " O   HOH Z  91 " =    1.210
peak=    3.868 closest distance to " O   HOH Z  53 " =    2.132
peak=    3.855 closest distance to " CD2 PHE A  61 " =    1.107
peak=    3.853 closest distance to " N   ALA A  43 " =    0.755
peak=    3.852 closest distance to " CB  GLU A   2 " =    0.923
peak=    3.850 closest distance to " NH2 ARG A 138 " =    1.199
peak=    3.849 closest distance to " O   HOH Z 222 " =    1.812
peak=    3.834 closest distance to " CG2 VAL A 250 " =    1.035
peak=    3.826 closest distance to " OE1 GLU A  37 " =    1.082
peak=    3.826 closest distance to " O   HOH Z 178 " =    1.446
peak=    3.808 closest distance to " CZ  TYR A 293 " =    0.939
peak=    3.801 closest distance to " N   ARG A  66 " =    0.875
peak=    3.795 closest distance to " CB  SER A 210 " =    0.788
peak=    3.791 closest distance to " CD2 LEU A  25 " =    1.283
peak=    3.784 closest distance to " O   HOH Z 288 " =    0.893
peak=    3.782 closest distance to " O   HOH Z  86 " =    1.014
peak=    3.775 closest distance to " CG  LEU A 281 " =    1.449
peak=    3.759 closest distance to " O   HOH Z  92 " =    1.817
peak=    3.758 closest distance to " CB  ASN A 252 " =    1.396
peak=    3.758 closest distance to " O   GLY A 302 " =    4.357
peak=    3.757 closest distance to " SD  MET A  93 " =    1.512
peak=    3.757 closest distance to " CZ  ARG A 269 " =    1.313
peak=    3.752 closest distance to " CB  HIS A 108 " =    1.042
peak=    3.750 closest distance to " O   HOH Z 359 " =    1.780
peak=    3.748 closest distance to " O   HOH Z 194 " =    1.806
peak=    3.747 closest distance to " O   HOH Z  22 " =    1.436
peak=    3.737 closest distance to " N   ARG A  36 " =    0.980
peak=    3.736 closest distance to " O   HOH Z  65 " =    2.325
peak=    3.735 closest distance to " OE2 GLU A  44 " =    1.171
peak=    3.724 closest distance to " CA  ALA A 244 " =    1.092
peak=    3.720 closest distance to " CE1 PHE A  38 " =    0.937
peak=    3.719 closest distance to " C   PRO A 198 " =    1.551
peak=    3.718 closest distance to " O   HOH Z 316 " =    2.244
peak=    3.714 closest distance to " O   HOH Z 291 " =    1.551
peak=    3.711 closest distance to " OD1 ASP A 272 " =    0.887
peak=    3.710 closest distance to " O   GLU A   2 " =    1.060
peak=    3.706 closest distance to " CA  THR A  29 " =    0.992
peak=    3.695 closest distance to " O   VAL A 296 " =    0.898
peak=    3.692 closest distance to " O   HOH Z 143 " =    1.804
peak=    3.680 closest distance to " O   HOH Z 428 " =    1.215
peak=    3.676 closest distance to " N   VAL A  72 " =    0.946
peak=    3.673 closest distance to " CB  ALA A   8 " =    1.124
peak=    3.668 closest distance to " NZ  LYS A 193 " =    1.158
peak=    3.668 closest distance to " O   HOH Z 315 " =    1.283
peak=    3.665 closest distance to " CD1 LEU A   5 " =    1.589
peak=    3.657 closest distance to " N   ASP A 286 " =    0.927
peak=    3.654 closest distance to " CA  THR A 235 " =    0.901
peak=    3.652 closest distance to " O   HOH Z 214 " =    2.006
peak=    3.651 closest distance to " O   HOH Z 130 " =    1.528
peak=    3.648 closest distance to " O   HOH Z 172 " =    1.628
peak=    3.646 closest distance to " O   HOH Z 263 " =    1.452
peak=    3.640 closest distance to " CE  LYS A 289 " =    1.421
peak=    3.640 closest distance to " OD2 ASP A 298 " =    2.683
peak=    3.629 closest distance to " O   HOH Z 388 " =    1.523
peak=    3.621 closest distance to " O   HOH Z  66 " =    1.468
peak=    3.612 closest distance to " O   TYR A  30 " =    1.082
peak=    3.610 closest distance to " C   SER A 245 " =    0.751
peak=    3.609 closest distance to " N   SER A 141 " =    1.521
peak=    3.608 closest distance to " N   GLU A 277 " =    0.915
peak=    3.606 closest distance to " O   VAL A  72 " =    1.192
peak=    3.596 closest distance to " CG2 THR A 246 " =    1.178
peak=    3.594 closest distance to " O   ILE A 120 " =    1.126
peak=    3.592 closest distance to " O   HOH Z 374 " =    1.154
peak=    3.592 closest distance to " N   LEU A 297 " =    0.797
peak=    3.590 closest distance to " N   ARG A  24 " =    0.982
peak=    3.582 closest distance to " O   HOH Z 360 " =    1.602
peak=    3.575 closest distance to " O   HOH Z  77 " =    1.412
peak=    3.572 closest distance to " CB  LYS A 289 " =    1.245
peak=    3.570 closest distance to " O   HOH Z 143 " =    2.283
peak=    3.570 closest distance to " CG2 VAL A 126 " =    1.525
peak=    3.570 closest distance to " CB  ILE A 234 " =    0.980
peak=    3.569 closest distance to " CG  LEU A 167 " =    1.266
peak=    3.568 closest distance to " OD1 ASN A 285 " =    0.951
peak=    3.563 closest distance to " N   THR A 294 " =    0.985
peak=    3.562 closest distance to " N   ILE A 109 " =    1.026
peak=    3.551 closest distance to " O   HOH Z  89 " =    1.660
peak=    3.549 closest distance to " CE1 TYR A  68 " =    1.172
peak=    3.546 closest distance to " O   HOH Z  61 " =    1.647
peak=    3.542 closest distance to " CG2 THR A 221 " =    1.348
peak=    3.542 closest distance to " O   HOH Z 395 " =    1.336
peak=    3.538 closest distance to " O   HOH Z 415 " =    1.255
peak=    3.534 closest distance to " O   HOH Z 364 " =    1.735
peak=    3.534 closest distance to " OG  SER A 288 " =    0.954
peak=    3.527 closest distance to " N   GLY A 203 " =    2.134
peak=    3.522 closest distance to " N   GLU A   2 " =    1.442
peak=    3.514 closest distance to " CD1 LEU A   5 " =    1.074
peak=    3.508 closest distance to " O   HOH Z 410 " =    1.446
peak=    3.503 closest distance to " ND2 ASN A  69 " =    1.117
peak=    3.503 closest distance to " O   HOH Z 193 " =    1.717
peak=    3.502 closest distance to " O   HOH Z 331 " =    1.806
peak=    3.495 closest distance to " C   TRP A 177 " =    1.115
peak=    3.486 closest distance to " CE2 TRP A  85 " =    1.295
peak=    3.485 closest distance to " O   HOH Z  75 " =    1.142
peak=    3.482 closest distance to " O   GLY A 147 " =    1.303
peak=    3.480 closest distance to " O   HOH Z 123 " =    1.656
peak=    3.478 closest distance to " O   HOH Z 179 " =    0.910
peak=    3.476 closest distance to " O   HOH Z 426 " =    1.370
peak=    3.473 closest distance to " O   THR A 294 " =    0.811
peak=    3.468 closest distance to " CB  ILE A  20 " =    1.079
peak=    3.468 closest distance to " O   HOH Z  43 " =    1.662
peak=    3.465 closest distance to " O   THR A  29 " =    0.958
peak=    3.454 closest distance to " CA  LYS A 117 " =    1.285
peak=    3.449 closest distance to " O   HOH Z 125 " =    2.093
peak=    3.449 closest distance to " O   PHE A  59 " =    0.862
peak=    3.444 closest distance to " O   HOH Z 294 " =    1.336
peak=    3.443 closest distance to " O   HOH Z 362 " =    4.817
peak=    3.441 closest distance to " O   HOH Z 117 " =    1.341
peak=    3.432 closest distance to " O   GLU A 277 " =    2.913
peak=    3.427 closest distance to " CZ  PHE A  16 " =    1.219
peak=    3.424 closest distance to " O   SER A  26 " =    2.042
peak=    3.421 closest distance to " CA  VAL A 126 " =    1.072
peak=    3.421 closest distance to " CG2 THR A 251 " =    1.393
peak=    3.421 closest distance to " CB  PHE A  61 " =    1.597
peak=    3.410 closest distance to " CB  ARG A 138 " =    1.351
peak=    3.409 closest distance to " O   HOH Z 189 " =    2.452
peak=    3.409 closest distance to " CG  ASN A 252 " =    1.211
peak=    3.407 closest distance to " O   HOH Z 344 " =    1.503
peak=    3.404 closest distance to " O   HOH Z 268 " =    0.966
peak=    3.399 closest distance to " O   ALA A 161 " =    2.334
peak=    3.397 closest distance to " O   HOH Z 400 " =    1.197
peak=    3.396 closest distance to " O   HOH Z 238 " =    0.974
peak=    3.396 closest distance to " O   ILE A 263 " =    1.260
peak=    3.396 closest distance to " O   HOH Z 119 " =    1.300
peak=    3.395 closest distance to " O   HOH Z 178 " =    2.189
peak=    3.395 closest distance to " O   ARG A  14 " =    2.210
peak=    3.390 closest distance to " O   HOH Z 385 " =    1.899
peak=    3.385 closest distance to " CB  GLN A 183 " =    0.914
peak=    3.382 closest distance to " O   LYS A 289 " =    2.122
peak=    3.381 closest distance to " O   HOH Z 311 " =    2.075
peak=    3.372 closest distance to " ND2 ASN A 110 " =    1.039
peak=    3.370 closest distance to " O   HOH Z  88 " =    4.359
peak=    3.369 closest distance to " CB  GLN A 122 " =    1.357
peak=    3.364 closest distance to " OE1 GLN A  73 " =    1.794
peak=    3.362 closest distance to " O   HOH Z 114 " =    1.728
peak=    3.361 closest distance to " O   HOH Z  30 " =    1.690
peak=    3.358 closest distance to " O   HOH Z 375 " =    1.390
peak=    3.354 closest distance to " O   HOH Z 272 " =    1.929
peak=    3.353 closest distance to " CE  MET A 188 " =    1.290
peak=    3.352 closest distance to " O   HOH Z 139 " =    2.526
peak=    3.350 closest distance to " OD1 ASP A  27 " =    1.679
peak=    3.350 closest distance to " OG  SER A  62 " =    3.435
peak=    3.349 closest distance to " OD2 ASP A 132 " =    2.012
peak=    3.340 closest distance to " N   SER A   3 " =    0.930
peak=    3.340 closest distance to " CA  ASN A 249 " =    0.971
peak=    3.335 closest distance to " CD2 LEU A   5 " =    1.614
peak=    3.332 closest distance to " CE1 TYR A  30 " =    1.174
peak=    3.331 closest distance to " C   GLY A 287 " =    1.000
peak=    3.328 closest distance to " O   HOH Z 165 " =    1.080
peak=    3.324 closest distance to " N   PHE A  61 " =    0.918
peak=    3.323 closest distance to " OG ASER A 164 " =    0.899
peak=    3.320 closest distance to " O   HOH Z 389 " =    1.483
peak=    3.319 closest distance to " O   HOH Z 353 " =    1.620
peak=    3.317 closest distance to " CB  LEU A 101 " =    1.467
peak=    3.317 closest distance to " O   SER A 271 " =    1.245
peak=    3.314 closest distance to " CB  ALA A 180 " =    0.936
peak=    3.313 closest distance to " N   MET A 185 " =    1.114
peak=    3.307 closest distance to " N   ALA A 158 " =    1.022
peak=    3.304 closest distance to " CG1 VAL A 125 " =    1.477
peak=    3.303 closest distance to " OD1 ASN A  39 " =    0.931
peak=    3.299 closest distance to " O   HOH Z 361 " =    1.920
peak=    3.297 closest distance to " N   THR A 182 " =    1.077
peak=    3.291 closest distance to " O   ASP A 270 " =    1.271
peak=    3.289 closest distance to " CB  ASP A 298 " =    0.949
peak=    3.287 closest distance to " O   HOH Z 329 " =    2.238
peak=    3.286 closest distance to " CA  THR A  82 " =    1.645
peak=    3.286 closest distance to " O   HOH Z 365 " =    2.066
peak=    3.285 closest distance to " OD1 ASN A  69 " =    1.020
peak=    3.282 closest distance to " O   HOH Z 157 " =    1.973
peak=    3.279 closest distance to " OG BSER A 164 " =    3.180
peak=    3.279 closest distance to " O   HOH Z 203 " =    2.189
peak=    3.278 closest distance to " CB  ARG A  66 " =    0.788
peak=    3.273 closest distance to " CB  LYS A 119 " =    0.883
peak=    3.272 closest distance to " OD1 ASN A 170 " =    1.164
peak=    3.272 closest distance to " O   HOH Z 176 " =    1.579
peak=    3.270 closest distance to " O   GLU A   2 " =    1.103
peak=    3.268 closest distance to " O   ASN A  60 " =    1.022
peak=    3.268 closest distance to " CG  LEU A 255 " =    1.023
peak=    3.267 closest distance to " OH  TYR A  30 " =    1.189
peak=    3.263 closest distance to " O   HOH Z 118 " =    4.840
peak=    3.259 closest distance to " C   TYR A 247 " =    0.871
peak=    3.257 closest distance to " CA  ARG A 159 " =    1.232
peak=    3.254 closest distance to " CG2 ILE A 239 " =    1.055
peak=    3.253 closest distance to " CA  SER A  95 " =    2.036
peak=    3.250 closest distance to " O   GLN A  55 " =    0.879
peak=    3.248 closest distance to " CG2 ILE A 151 " =    1.165
peak=    3.248 closest distance to " O   HOH Z 287 " =    2.106
peak=    3.245 closest distance to " O   HOH Z 189 " =    2.706
peak=    3.242 closest distance to " CD  ARG A 219 " =    0.837
peak=    3.241 closest distance to " O   HOH Z  57 " =    2.227
peak=    3.240 closest distance to " CB  TRP A 123 " =    1.116
peak=    3.235 closest distance to " NH2BARG A 190 " =    1.545
peak=    3.233 closest distance to " O   THR A 251 " =    1.004
peak=    3.231 closest distance to " O   ASP A 124 " =    1.118
peak=    3.229 closest distance to " N   TYR A  15 " =    1.948
peak=    3.227 closest distance to " O   ARG A 195 " =    2.119
peak=    3.224 closest distance to " OD1 ASN A 170 " =    1.454
peak=    3.213 closest distance to " O   HOH Z 399 " =    1.313
peak=    3.212 closest distance to " CB  PHE A 283 " =    0.913
peak=    3.210 closest distance to " N   PHE A  16 " =    1.819
peak=    3.208 closest distance to " CB  GLU A  44 " =    1.850
peak=    3.207 closest distance to " CG2 VAL A 112 " =    0.969
peak=    3.205 closest distance to " O   HOH Z  32 " =    1.996
peak=    3.200 closest distance to " O  BHOH Z  74 " =    1.164
peak=    3.199 closest distance to " CD1 ILE A 106 " =    1.348
peak=    3.197 closest distance to " O   HOH Z 303 " =    2.539
peak=    3.195 closest distance to " CD2 HIS A 115 " =    1.263
peak=    3.195 closest distance to " O   HOH Z 332 " =    1.339
peak=    3.194 closest distance to " CB  ALA A  21 " =    1.258
peak=    3.186 closest distance to " O   ALA A  71 " =    0.940
peak=    3.181 closest distance to " O   HOH Z 292 " =    4.701
peak=    3.179 closest distance to " O   HOH Z 215 " =    1.514
peak=    3.178 closest distance to " N   TYR A  68 " =    0.891
peak=    3.177 closest distance to " OG1 THR A 221 " =    1.267
peak=    3.175 closest distance to " ND2 ASN A  60 " =    2.007
peak=    3.175 closest distance to " CB  ASN A 142 " =    1.551
peak=    3.167 closest distance to " CB  ALA A 137 " =    0.970
peak=    3.161 closest distance to " O   HOH Z 422 " =    2.656
peak=    3.158 closest distance to " NE2 GLN A 205 " =    1.338
peak=    3.158 closest distance to " CB  ALA A 244 " =    1.231
peak=    3.154 closest distance to " CE AMET A  47 " =    1.183
peak=    3.154 closest distance to " N   GLY A 302 " =    0.919
peak=    3.152 closest distance to " N   GLN A  73 " =    1.645
peak=    3.151 closest distance to " N   TYR A 186 " =    1.149
peak=    3.149 closest distance to " CB  ALA A  34 " =    0.862
peak=    3.147 closest distance to " O   HOH Z 124 " =    2.063
peak=    3.146 closest distance to " OG  SER A  63 " =    1.670
peak=    3.143 closest distance to " O   HOH Z 421 " =    2.529
peak=    3.143 closest distance to " C   GLN A  55 " =    1.054
peak=    3.142 closest distance to " O   HOH Z  49 " =    2.520
peak=    3.140 closest distance to " O   HOH Z  49 " =    1.696
peak=    3.140 closest distance to " O   HOH Z  62 " =    2.201
peak=    3.140 closest distance to " N   SER A 245 " =    0.812
peak=    3.135 closest distance to " CG  ARG A  66 " =    2.123
peak=    3.134 closest distance to " O   HOH Z 427 " =    2.400
peak=    3.127 closest distance to " CB  LYS A 290 " =    1.147
peak=    3.127 closest distance to " OH  TYR A 214 " =    1.482
peak=    3.125 closest distance to " CB  ASP A 200 " =    0.889
peak=    3.122 closest distance to " OG BSER A 164 " =    1.896
peak=    3.119 closest distance to " O   HOH Z 330 " =    1.044
peak=    3.117 closest distance to " CA  ARG A  36 " =    0.724
peak=    3.116 closest distance to " O   ARG A  79 " =    1.213
peak=    3.115 closest distance to " O   HOH Z  57 " =    1.297
peak=    3.112 closest distance to " ND2 ASN A 284 " =    0.989
peak=    3.102 closest distance to " CB  LYS A 290 " =    1.365
peak=    3.100 closest distance to " NZ  LYS A 289 " =    1.125
peak=    3.098 closest distance to " CG  LEU A 228 " =    1.191
peak=    3.090 closest distance to " O   HOH Z   7 " =    2.967
peak=    3.090 closest distance to " NZ  LYS A  48 " =    1.374
peak=    3.088 closest distance to " O   HOH Z  78 " =    1.575
peak=    3.088 closest distance to " O   ALA A 165 " =    1.834
peak=    3.080 closest distance to " OD1 ASP A  50 " =    1.618
peak=    3.078 closest distance to " CB  ASP A 140 " =    0.968
peak=    3.078 closest distance to " O   HOH Z 152 " =    5.266
peak=    3.055 closest distance to " CB  GLN A  73 " =    1.255
peak=    3.040 closest distance to " CG2 THR A  42 " =    1.031
peak=    3.029 closest distance to " CA  VAL A 232 " =    0.951
peak=    3.021 closest distance to " C   ILE A 120 " =    0.958
peak=    3.012 closest distance to " N   SER A 245 " =    0.892
peak=    3.007 closest distance to " O   HOH Z 348 " =    1.530

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 208         
Filter by distance & map next to the model:
   mapped sites are within: 0.492 - 5.364
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 197 from: 208
   mapped sites are within: 0.701 - 5.364

peak=   -4.598 closest distance to " N   ALA A  64 " =    0.958
peak=   -4.584 closest distance to " N   ASN A  60 " =    0.877
peak=   -4.503 closest distance to " OE2 GLU A  44 " =    1.030
peak=   -4.363 closest distance to " N   SER A  32 " =    0.964
peak=   -4.317 closest distance to " O   PRO A 198 " =    1.039
peak=   -4.296 closest distance to " OE2 GLU A  46 " =    1.027
peak=   -4.296 closest distance to " CG  ASP A  50 " =    0.747
peak=   -4.263 closest distance to " O   ALA A 165 " =    1.057
peak=   -4.256 closest distance to " CA  ARG A  36 " =    1.043
peak=   -4.224 closest distance to " O   ARG A  36 " =    0.872
peak=   -4.217 closest distance to " O   PHE A  61 " =    0.879
peak=   -4.212 closest distance to " CB  ASN A  60 " =    0.957
peak=   -4.166 closest distance to " O   HOH Z 145 " =    2.031
peak=   -4.152 closest distance to " O   TYR A 247 " =    0.825
peak=   -4.099 closest distance to " O   LYS A  76 " =    1.020
peak=   -4.096 closest distance to " CE2 PHE A 218 " =    2.340
peak=   -4.062 closest distance to " N   SER A 271 " =    1.074
peak=   -4.048 closest distance to " O   LEU A 101 " =    0.899
peak=   -4.047 closest distance to " O   HOH Z 165 " =    2.132
peak=   -4.044 closest distance to " O   HOH Z  82 " =    1.253
peak=   -4.042 closest distance to " NE1 TRP A 123 " =    1.078
peak=   -3.943 closest distance to " C   ASP A  50 " =    1.064
peak=   -3.943 closest distance to " CB  ASN A 249 " =    1.563
peak=   -3.938 closest distance to " CE1 PHE A  16 " =    1.489
peak=   -3.932 closest distance to " ND2 ASN A 285 " =    0.762
peak=   -3.916 closest distance to " O   HOH Z 219 " =    1.536
peak=   -3.882 closest distance to " C   SER A 288 " =    0.744
peak=   -3.852 closest distance to " CE1 PHE A  16 " =    2.192
peak=   -3.837 closest distance to " NE1 TRP A  70 " =    1.211
peak=   -3.835 closest distance to " N   ASN A  60 " =    0.844
peak=   -3.833 closest distance to " O   HOH Z 186 " =    1.786
peak=   -3.809 closest distance to " CG  ASP A  27 " =    0.842
peak=   -3.808 closest distance to " O   VAL A  67 " =    2.728
peak=   -3.806 closest distance to " NH2 ARG A 138 " =    0.720
peak=   -3.794 closest distance to " CB  ASN A 285 " =    1.663
peak=   -3.780 closest distance to " OH  TYR A  68 " =    0.894
peak=   -3.778 closest distance to " O   PRO A 280 " =    1.519
peak=   -3.762 closest distance to " O   HOH Z 401 " =    0.875
peak=   -3.737 closest distance to " O   HOH Z 242 " =    1.286
peak=   -3.729 closest distance to " O   HOH Z 406 " =    1.516
peak=   -3.727 closest distance to " N   VAL A 125 " =    1.234
peak=   -3.722 closest distance to " CB  VAL A 125 " =    1.064
peak=   -3.717 closest distance to " C   LEU A 297 " =    0.842
peak=   -3.710 closest distance to " N   GLU A 277 " =    1.302
peak=   -3.699 closest distance to " O   SER A  62 " =    0.831
peak=   -3.699 closest distance to " O   VAL A 125 " =    1.955
peak=   -3.697 closest distance to " CE1 HIS A  86 " =    1.756
peak=   -3.694 closest distance to " O   HOH Z 430 " =    4.528
peak=   -3.694 closest distance to " CA  LEU A 143 " =    1.065
peak=   -3.692 closest distance to " O   HOH Z  73 " =    1.759
peak=   -3.692 closest distance to " CG  GLN A  55 " =    1.337
peak=   -3.690 closest distance to " O   HOH Z 275 " =    0.784
peak=   -3.690 closest distance to " O   HOH Z 266 " =    3.899
peak=   -3.680 closest distance to " CG  GLN A  73 " =    1.082
peak=   -3.671 closest distance to " CE2 TRP A 274 " =    1.343
peak=   -3.665 closest distance to " O   THR A  42 " =    1.025
peak=   -3.661 closest distance to " O   HOH Z 345 " =    2.256
peak=   -3.641 closest distance to " SG  CYS A 254 " =    3.198
peak=   -3.633 closest distance to " O   HOH Z  91 " =    2.360
peak=   -3.622 closest distance to " O   HOH Z 359 " =    2.514
peak=   -3.621 closest distance to " O   HOH Z 117 " =    1.064
peak=   -3.617 closest distance to " OG  SER A  28 " =    0.886
peak=   -3.607 closest distance to " N   SER A 288 " =    1.141
peak=   -3.592 closest distance to " O   HOH Z 192 " =    2.023
peak=   -3.591 closest distance to " ND2 ASN A  69 " =    1.420
peak=   -3.581 closest distance to " O   HOH Z 264 " =    1.091
peak=   -3.565 closest distance to " N   THR A  42 " =    0.971
peak=   -3.564 closest distance to " CD  LYS A  76 " =    2.389
peak=   -3.561 closest distance to " O   HOH Z  61 " =    0.833
peak=   -3.560 closest distance to " O   ALA A 226 " =    1.114
peak=   -3.559 closest distance to " O   HOH Z 100 " =    1.488
peak=   -3.552 closest distance to " O   GLN A  88 " =    0.784
peak=   -3.540 closest distance to " O   HOH Z 244 " =    1.127
peak=   -3.536 closest distance to " O   ASN A 173 " =    0.818
peak=   -3.535 closest distance to " O   ARG A  24 " =    0.967
peak=   -3.530 closest distance to " C   THR A 251 " =    1.182
peak=   -3.527 closest distance to " OG1 THR A  42 " =    0.821
peak=   -3.527 closest distance to " O   ARG A  36 " =    0.921
peak=   -3.508 closest distance to " NH1 ARG A  79 " =    2.165
peak=   -3.505 closest distance to " O   HOH Z 218 " =    3.360
peak=   -3.503 closest distance to " CA  GLN A 103 " =    1.058
peak=   -3.503 closest distance to " O   SER A  22 " =    0.954
peak=   -3.501 closest distance to " O   HOH Z 415 " =    1.718
peak=   -3.500 closest distance to " O   HOH Z  58 " =    1.071
peak=   -3.494 closest distance to " NE2 HIS A 115 " =    1.151
peak=   -3.483 closest distance to " CA  SER A 271 " =    2.212
peak=   -3.457 closest distance to " O  BHOH Z  74 " =    2.602
peak=   -3.457 closest distance to " O   HOH Z 389 " =    0.994
peak=   -3.453 closest distance to " NH1 ARG A  66 " =    2.321
peak=   -3.441 closest distance to " O   HOH Z  52 " =    1.281
peak=   -3.441 closest distance to " CG2 VAL A  78 " =    2.732
peak=   -3.437 closest distance to " CB  PHE A  59 " =    1.130
peak=   -3.433 closest distance to " CA  ASP A  27 " =    0.857
peak=   -3.428 closest distance to " C   ASP A 124 " =    2.127
peak=   -3.422 closest distance to " CD1 TYR A 214 " =    1.446
peak=   -3.417 closest distance to " O   HOH Z 244 " =    0.843
peak=   -3.411 closest distance to " O   HOH Z 377 " =    0.876
peak=   -3.407 closest distance to " CB  VAL A 296 " =    1.191
peak=   -3.403 closest distance to " O   HOH Z 265 " =    4.411
peak=   -3.402 closest distance to " O   HOH Z  13 " =    2.702
peak=   -3.394 closest distance to " O   GLN A 223 " =    0.748
peak=   -3.385 closest distance to " O   ILE A 234 " =    1.561
peak=   -3.383 closest distance to " CG1 ILE A 106 " =    0.778
peak=   -3.381 closest distance to " N   ARG A 275 " =    0.839
peak=   -3.374 closest distance to " O   HOH Z 419 " =    0.705
peak=   -3.373 closest distance to " O   ALA A 161 " =    1.247
peak=   -3.371 closest distance to " SD  MET A  40 " =    1.990
peak=   -3.367 closest distance to " CA  GLY A  98 " =    1.668
peak=   -3.362 closest distance to " N   GLN A  11 " =    0.990
peak=   -3.357 closest distance to " OG1 THR A  18 " =    1.532
peak=   -3.354 closest distance to " O   HOH Z 164 " =    3.428
peak=   -3.349 closest distance to " O   HOH Z 203 " =    1.623
peak=   -3.348 closest distance to " O   HOH Z 293 " =    0.728
peak=   -3.347 closest distance to " O   VAL A  78 " =    1.596
peak=   -3.347 closest distance to " O   ALA A  51 " =    1.435
peak=   -3.345 closest distance to " O   HOH Z 362 " =    4.290
peak=   -3.344 closest distance to " OG1 THR A 251 " =    2.771
peak=   -3.337 closest distance to " OG1 THR A  82 " =    1.592
peak=   -3.335 closest distance to " CD1 LEU A  96 " =    2.179
peak=   -3.331 closest distance to " N   LYS A 119 " =    0.790
peak=   -3.326 closest distance to " O   HOH Z 134 " =    1.527
peak=   -3.324 closest distance to " O   ARG A 156 " =    0.701
peak=   -3.317 closest distance to " CB  LYS A 290 " =    1.020
peak=   -3.312 closest distance to " CG BMET A  47 " =    1.315
peak=   -3.304 closest distance to " C   MET A  93 " =    1.157
peak=   -3.297 closest distance to " CD2 LEU A   5 " =    0.712
peak=   -3.296 closest distance to " O   ALA A 291 " =    0.989
peak=   -3.296 closest distance to " C   ALA A 131 " =    1.677
peak=   -3.290 closest distance to " CZ2 TRP A  70 " =    2.280
peak=   -3.284 closest distance to " O   HOH Z 132 " =    4.304
peak=   -3.280 closest distance to " CA  SER A  63 " =    1.100
peak=   -3.277 closest distance to " NE2 GLN A  58 " =    3.450
peak=   -3.275 closest distance to " O   GLU A  37 " =    0.936
peak=   -3.274 closest distance to " O   HOH Z   4 " =    0.794
peak=   -3.271 closest distance to " CB  SER A 146 " =    2.120
peak=   -3.270 closest distance to " O   HOH Z 148 " =    3.102
peak=   -3.264 closest distance to " N   PHE A  59 " =    0.899
peak=   -3.261 closest distance to " CB  CYS A 168 " =    1.416
peak=   -3.261 closest distance to " O   THR A  18 " =    1.884
peak=   -3.259 closest distance to " N   ASN A 127 " =    1.756
peak=   -3.258 closest distance to " OD1 ASN A  39 " =    2.032
peak=   -3.248 closest distance to " O   ASP A 191 " =    1.708
peak=   -3.247 closest distance to " O   HOH Z 153 " =    2.098
peak=   -3.247 closest distance to " CB  ASN A 284 " =    0.936
peak=   -3.246 closest distance to " CG  PRO A 243 " =    1.074
peak=   -3.245 closest distance to " O   HOH Z  97 " =    2.325
peak=   -3.245 closest distance to " CD  ARG A 138 " =    0.904
peak=   -3.244 closest distance to " O   HOH Z 429 " =    1.805
peak=   -3.243 closest distance to " NH2 ARG A 159 " =    2.429
peak=   -3.240 closest distance to " CE1 PHE A 218 " =    2.507
peak=   -3.234 closest distance to " O   LYS A 117 " =    1.791
peak=   -3.233 closest distance to " CB  TYR A 172 " =    2.074
peak=   -3.231 closest distance to " N   GLY A  80 " =    2.741
peak=   -3.231 closest distance to " CD2 TYR A 293 " =    2.226
peak=   -3.231 closest distance to " OD2 ASP A 124 " =    1.189
peak=   -3.225 closest distance to " OD2 ASP A  27 " =    1.291
peak=   -3.214 closest distance to " O   ARG A  66 " =    0.855
peak=   -3.214 closest distance to " N   SER A 210 " =    1.325
peak=   -3.213 closest distance to " O   TRP A  70 " =    1.259
peak=   -3.212 closest distance to " O   HOH Z 227 " =    2.225
peak=   -3.211 closest distance to " O   HOH Z 280 " =    2.595
peak=   -3.210 closest distance to " O   HOH Z 292 " =    2.500
peak=   -3.203 closest distance to " O   HOH Z 131 " =    3.779
peak=   -3.192 closest distance to " O   HOH Z 170 " =    5.286
peak=   -3.182 closest distance to " O   CYS A 260 " =    0.868
peak=   -3.180 closest distance to " N   THR A 246 " =    0.781
peak=   -3.175 closest distance to " CG1 ILE A 234 " =    1.448
peak=   -3.169 closest distance to " CB  SER A  97 " =    2.587
peak=   -3.167 closest distance to " C   GLY A  35 " =    1.763
peak=   -3.163 closest distance to " CG  PRO A 213 " =    2.090
peak=   -3.160 closest distance to " N   GLN A  55 " =    0.860
peak=   -3.155 closest distance to " N   ARG A  66 " =    1.268
peak=   -3.155 closest distance to " O   HOH Z 428 " =    2.024
peak=   -3.154 closest distance to " O   GLN A  77 " =    1.231
peak=   -3.153 closest distance to " O   HOH Z 214 " =    2.274
peak=   -3.150 closest distance to " CA  TRP A 274 " =    1.447
peak=   -3.148 closest distance to " CB  ARG A 102 " =    1.253
peak=   -3.147 closest distance to " O   HOH Z 394 " =    3.426
peak=   -3.144 closest distance to " CG  GLN A 122 " =    1.305
peak=   -3.139 closest distance to " O   HOH Z 159 " =    1.457
peak=   -3.137 closest distance to " NE  ARG A  79 " =    1.018
peak=   -3.132 closest distance to " CD2 PHE A  38 " =    0.778
peak=   -3.128 closest distance to " O   HOH Z 343 " =    5.364
peak=   -3.127 closest distance to " O   HOH Z 435 " =    2.019
peak=   -3.119 closest distance to " CA  ALA A  51 " =    2.298
peak=   -3.107 closest distance to " N   VAL A 189 " =    1.348
peak=   -3.105 closest distance to " OD1 ASN A 301 " =    1.457
peak=   -3.102 closest distance to " NH1 ARG A 159 " =    0.763
peak=   -3.098 closest distance to " CD  GLN A  77 " =    1.109
peak=   -3.093 closest distance to " SD  MET A 105 " =    2.165
peak=   -3.085 closest distance to " OE1 GLN A 122 " =    1.203
peak=   -3.069 closest distance to " C   ASN A 284 " =    0.949
peak=   -3.067 closest distance to " O   LYS A  76 " =    1.496
peak=   -3.064 closest distance to " O   GLN A  11 " =    1.645
peak=   -3.051 closest distance to " OG1 THR A 178 " =    1.203
peak=   -3.050 closest distance to " CG  TRP A  70 " =    1.301
peak=   -3.034 closest distance to " N   ARG A  36 " =    1.088

================= 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    :  0.5247 0.5352   6.314857e+00   6.311280e+00
   1_bss:  0.5176 0.5246   6.310470e+00   6.304422e+00
   1_xyz:  0.4809 0.5069   6.280508e+00   6.293890e+00
   1_adp:  0.4496 0.5066   6.255691e+00   6.290452e+00
   1_occ:  0.4488 0.5067   6.256173e+00   6.291330e+00
   2_bss:  0.4482 0.5050   6.256895e+00   6.291031e+00
   2_xyz:  0.4105 0.4848   6.204010e+00   6.275596e+00
   2_adp:  0.3993 0.4802   6.196765e+00   6.272772e+00
   2_occ:  0.3993 0.4803   6.196321e+00   6.272591e+00
   3_bss:  0.3996 0.4816   6.198393e+00   6.273835e+00
   3_xyz:  0.3576 0.4474   6.120659e+00   6.230187e+00
   3_adp:  0.3297 0.4427   6.087527e+00   6.227374e+00
   3_occ:  0.3297 0.4430   6.087821e+00   6.227506e+00
   4_bss:  0.3301 0.4419   6.086847e+00   6.226303e+00
   4_xyz:  0.2943 0.3970   5.994642e+00   6.165998e+00
   4_adp:  0.2835 0.3654   5.951265e+00   6.101423e+00
   4_occ:  0.2832 0.3657   5.950666e+00   6.100988e+00
   5_bss:  0.2823 0.3632   5.947918e+00   6.097696e+00
   5_xyz:  0.2367 0.3060   5.794083e+00   5.968052e+00
   5_adp:  0.2154 0.2867   5.717367e+00   5.908339e+00
   5_occ:  0.2149 0.2862   5.715308e+00   5.906018e+00
   5_bss:  0.2143 0.2851   5.713993e+00   5.904859e+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:  0.368   0.000   5.676   7.883   7.846   0.000   0.000   0.000
   1_xyz:  0.368   0.000   5.676   7.883   7.846   0.000   0.000   0.000
   1_adp:  0.368   0.000   5.676   7.883   7.846   0.000   0.000   0.000
   1_occ:  0.368   0.000   5.676   7.883   7.846   0.000   0.000   0.000
   2_bss:  0.362  20.000   3.378   5.157   5.824   0.000   0.000   0.000
   2_xyz:  0.362  20.000   3.378   5.157   5.824   0.000   0.000   0.000
   2_adp:  0.362  20.000   3.378   5.157   5.824   0.000   0.000   0.000
   2_occ:  0.362  20.000   3.378   5.157   5.824   0.000   0.000   0.000
   3_bss:  0.344  48.478   2.398   3.385   4.048   0.000   0.000   0.000
   3_xyz:  0.344  48.478   2.398   3.385   4.048   0.000   0.000   0.000
   3_adp:  0.344  48.478   2.398   3.385   4.048   0.000   0.000   0.000
   3_occ:  0.344  48.478   2.398   3.385   4.048   0.000   0.000   0.000
   4_bss:  0.344  48.478   3.343   3.441   4.287   0.000   0.000   0.000
   4_xyz:  0.344  48.478   3.343   3.441   4.287   0.000   0.000   0.000
   4_adp:  0.344  48.478   3.343   3.441   4.287   0.000   0.000   0.000
   4_occ:  0.344  48.478   3.343   3.441   4.287   0.000   0.000   0.000
   5_bss:  0.349  47.437   1.787   1.945   2.608   0.000   0.000   0.000
   5_xyz:  0.349  47.437   1.787   1.945   2.608   0.000   0.000   0.000
   5_adp:  0.349  47.437   1.787   1.945   2.608   0.000   0.000   0.000
   5_occ:  0.349  47.437   1.787   1.945   2.608   0.000   0.000   0.000
   5_bss:  0.349  48.836  -0.434  -0.252   0.687   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  70.291 0.2603  0.3200    93033.048
   1_bss:  70.690 0.2540  0.3771    91114.213
   1_xyz:  68.623 0.2798  0.4054    84383.467
   1_adp:  67.030 0.3008  0.4929    83409.935
   1_occ:  67.352 0.2967  0.4850    84138.070
   2_bss:  66.711 0.3051  0.4682    83650.514
   2_xyz:  61.083 0.3780  0.5850    74516.930
   2_adp:  60.038 0.3916  0.6140    73259.142
   2_occ:  59.959 0.3926  0.6148    73067.337
   3_bss:  59.900 0.3934  0.5874    73353.289
   3_xyz:  51.990 0.4946  0.7419    59335.121
   3_adp:  50.068 0.5192  0.7504    57577.144
   3_occ:  50.104 0.5188  0.7498    57657.468
   4_bss:  50.012 0.5198  0.7624    57311.850
   4_xyz:  43.821 0.5962  0.8708    45479.186
   4_adp:  38.609 0.6597  0.9268    37373.483
   4_occ:  38.591 0.6599  0.9274    37333.994
   5_bss:  38.399 0.6620  0.8762    36808.536
   5_xyz:  30.683 0.7508  0.9595    24651.844
   5_adp:  27.856 0.7824  0.9747    21283.031
   5_occ:  27.764 0.7834  0.9755    21155.064
   5_bss:  27.731 0.7837  0.9498    21054.588
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.084   5.2285e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.084   5.2285e+01
   1_xyz:   1.738  0.014  0.108 18.537  0.007  4.102   1.5790e-01
   1_adp:   1.738  0.014  0.108 18.537  0.007  4.102   1.5790e-01
   1_occ:   1.738  0.014  0.108 18.537  0.007  4.102   1.5790e-01
   2_bss:   1.738  0.014  0.108 18.537  0.007  4.102   1.5790e-01
   2_xyz:   1.255  0.008  0.081 17.281  0.005  4.116   1.1054e-01
   2_adp:   1.255  0.008  0.081 17.281  0.005  4.116   1.1054e-01
   2_occ:   1.255  0.008  0.081 17.281  0.005  4.116   1.1054e-01
   3_bss:   1.255  0.008  0.081 17.281  0.005  4.116   1.1054e-01
   3_xyz:   1.370  0.011  0.090 17.813  0.005  4.097   1.2413e-01
   3_adp:   1.370  0.011  0.090 17.813  0.005  4.097   1.2413e-01
   3_occ:   1.370  0.011  0.090 17.813  0.005  4.097   1.2413e-01
   4_bss:   1.370  0.011  0.090 17.813  0.005  4.097   1.2413e-01
   4_xyz:   1.324  0.010  0.089 17.144  0.005  4.109   1.1037e-01
   4_adp:   1.324  0.010  0.089 17.144  0.005  4.109   1.1037e-01
   4_occ:   1.324  0.010  0.089 17.144  0.005  4.109   1.1037e-01
   5_bss:   1.324  0.010  0.089 17.144  0.005  4.109   1.1037e-01
   5_xyz:   1.062  0.007  0.072 15.953  0.004  4.100   7.1167e-02
   5_adp:   1.062  0.007  0.072 15.953  0.004  4.100   7.1167e-02
   5_occ:   1.062  0.007  0.072 15.953  0.004  4.100   7.1167e-02
   5_bss:   1.062  0.007  0.072 15.953  0.004  4.100   7.1167e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.579   6.7648e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.579   6.7648e+00
   1_xyz:  13.925  0.194  0.451 87.854  0.059  2.094   9.7399e-02
   1_adp:  13.925  0.194  0.451 87.854  0.059  2.094   9.7399e-02
   1_occ:  13.925  0.194  0.451 87.854  0.059  2.094   9.7399e-02
   2_bss:  13.925  0.194  0.451 87.854  0.059  2.094   9.7399e-02
   2_xyz:   7.297  0.072  0.295 78.673  0.042  2.008   5.6548e-02
   2_adp:   7.297  0.072  0.295 78.673  0.042  2.008   5.6548e-02
   2_occ:   7.297  0.072  0.295 78.673  0.042  2.008   5.6548e-02
   3_bss:   7.297  0.072  0.295 78.673  0.042  2.008   5.6548e-02
   3_xyz:   9.011  0.089  0.323 87.688  0.035  2.064   1.6909e-01
   3_adp:   9.011  0.089  0.323 87.688  0.035  2.064   1.6909e-01
   3_occ:   9.011  0.089  0.323 87.688  0.035  2.064   1.6909e-01
   4_bss:   9.011  0.089  0.323 87.688  0.035  2.064   1.6909e-01
   4_xyz:   9.006  0.065  0.302 77.766  0.035  2.058   1.1069e-01
   4_adp:   9.006  0.065  0.302 77.766  0.035  2.058   1.1069e-01
   4_occ:   9.006  0.065  0.302 77.766  0.035  2.058   1.1069e-01
   5_bss:   9.006  0.065  0.302 77.766  0.035  2.058   1.1069e-01
   5_xyz:   6.713  0.049  0.241 75.766  0.018  2.188   4.9106e-02
   5_adp:   6.713  0.049  0.241 75.766  0.018  2.188   4.9106e-02
   5_occ:   6.713  0.049  0.241 75.766  0.018  2.188   4.9106e-02
   5_bss:   6.713  0.049  0.241 75.766  0.018  2.188   4.9106e-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:  95.81   0.00  18.17  85.99   0.00  17.74  95.81   0.00  20.48
   1_occ:  95.81   0.00  18.17  85.99   0.00  17.74  95.81   0.00  20.48
   2_bss:  95.81   0.00  18.17  85.99   0.00  17.74  95.81   0.00  20.48
   2_xyz:  95.81   0.00  18.17  85.99   0.00  17.74  95.81   0.00  20.48
   2_adp: 100.98   0.00  17.46  90.76   0.00  16.92 100.98   0.00  20.39
   2_occ: 100.98   0.00  17.46  90.76   0.00  16.92 100.98   0.00  20.39
   3_bss: 100.98   0.00  17.46  90.76   0.00  16.92 100.98   0.00  20.39
   3_xyz: 100.98   0.00  17.46  90.76   0.00  16.92 100.98   0.00  20.39
   3_adp: 129.86   0.00  20.00 129.86   0.00  18.24 128.02   0.00  29.58
   3_occ: 129.86   0.00  20.00 129.86   0.00  18.24 128.02   0.00  29.58
   4_bss: 129.86   0.00  20.00 129.86   0.00  18.24 128.02   0.00  29.58
   4_xyz: 129.86   0.00  20.00 129.86   0.00  18.24 128.02   0.00  29.58
   4_adp: 117.80   0.00  14.76 116.90   0.00  12.17 117.80   0.00  28.87
   4_occ: 117.80   0.00  14.76 116.90   0.00  12.17 117.80   0.00  28.87
   5_bss: 117.80   0.00  14.76 116.90   0.00  12.17 117.80   0.00  28.87
   5_xyz: 117.80   0.00  14.76 116.90   0.00  12.17 117.80   0.00  28.87
   5_adp: 114.16   0.00  15.16 114.16   0.00  11.00 110.82   1.67  37.81
   5_occ: 114.16   0.00  15.16 114.16   0.00  11.00 110.82   1.67  37.81
   5_bss: 115.56   1.40  16.56 115.56   1.40  12.40 112.22   3.07  39.21
------------------------------------------------------------------------
 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:    1.277    0.040    0.413
   1_adp:    1.277    0.040    0.413
   1_occ:    1.277    0.040    0.413
   2_bss:    1.277    0.040    0.413
   2_xyz:    1.670    0.035    0.563
   2_adp:    1.670    0.035    0.563
   2_occ:    1.670    0.035    0.563
   3_bss:    1.670    0.035    0.563
   3_xyz:    1.815    0.043    0.716
   3_adp:    1.815    0.043    0.716
   3_occ:    1.815    0.043    0.716
   4_bss:    1.815    0.043    0.716
   4_xyz:    2.045    0.029    0.834
   4_adp:    2.045    0.029    0.834
   4_occ:    2.045    0.029    0.834
   5_bss:    2.045    0.029    0.834
   5_xyz:    2.263    0.076    0.934
   5_adp:    2.263    0.076    0.934
   5_occ:    2.263    0.076    0.934
   5_bss:    2.263    0.076    0.934
------------------------------------------------------------------------

CPU time actual refinement: 323.10


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/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_242/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_242/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 322.93 
  Macro-tasks:
    bulk solvent and scale       = 47.42  
    individual site refinement   = 152.89 
    weights calculation          = 33.54  
    collect and process          = 6.03   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 240.01 
  Micro-tasks:
    mask                            = 3.10   
    f_calc                          = 93.90  
    alpha_beta                      = 8.31   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 106.59 
    fmodel                         = 7.26   
    r_factors                      = 0.32   
    phase_errors                   = 8.68   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 229.55 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.582 micro seconds
Total CPU time: 5.62 minutes
from_scatterers_fft:    524 calls, 93.59 s
gradients_fft:          469 calls, 93.58 s

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

# Date 2008-01-16 Time 01:04:04 PST -0800 (1200474244.50 s)
Start R-work = 0.5247, R-free = 0.5352 (no bulk solvent and anisotropic scale)
Final R-work = 0.2268, R-free = 0.2987 (no bulk solvent and anisotropic scale)

Start R-work = 0.5176, R-free = 0.5246
Final R-work = 0.2143, R-free = 0.2851