# Date 2008-01-16 Time 01:52:26 PST -0800 (1200477146.42 s)
#phil __OFF__

Command line arguments: "../604.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 30220
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 604

-------------------------------------------------------------------------------
  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: (69.8988, 48.1033, 88.5498, 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: 3.33, 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: (69.8988, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0762 1.99084
Completeness in resolution range: 0.930992
Completeness with d_max=infinity: 0.928169

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0762
                             d_min =   1.9908

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: (69.8988, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0762 1.99084
Completeness in resolution range: 0.930992
Completeness with d_max=infinity: 0.928169

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0766 -  4.2599 [2209/2237]  1986   223  10.1%
  bin  2:  4.2599 -  3.3939 [2118/2141]  1903   215  10.2%
  bin  3:  3.3939 -  2.9686 [2080/2105]  1878   202   9.7%
  bin  4:  2.9686 -  2.6989 [2090/2106]  1878   212  10.1%
  bin  5:  2.6989 -  2.5064 [2035/2072]  1827   208  10.2%
  bin  6:  2.5064 -  2.3592 [2070/2104]  1865   205   9.9%
  bin  7:  2.3592 -  2.2414 [2038/2075]  1840   198   9.7%
  bin  8:  2.2414 -  2.1442 [2032/2074]  1825   207  10.2%
  bin  9:  2.1442 -  2.0618 [2018/2057]  1822   196   9.7%
  bin 10:  2.0618 -  1.9908 [ 899/2070]   806    93  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.41 -     2.11: 7
        2.11 -     2.81: 756
        2.81 -     3.50: 4363
        3.50 -     4.20: 9135
        4.20 -     4.90: 13463
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.410 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  1.741 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  1.741 3.040 -x+1,y+1/2,-z+1/2
  " NH2 ARG A  24 " - " OG  SER A  95 "  1.756 3.120 -x+1,y+1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 27719 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_604/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/model_refine_001.geo

CPU time processing inputs: 8.95


============================ 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 = 69.89875 48.10325 88.54975 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: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5225   r_free= 0.5163   ksol= 0.00   Bsol= 0.00   scale= 0.746    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.316408                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0766 -  4.7513 0.99   1436  159 0.4371 0.4489      6.6777      6.6933|
|  2:  4.7513 -  3.7910 0.99   1385  154 0.4808 0.5147      6.8944      6.9751|
|  3:  3.7910 -  3.3176 0.99   1345  149 0.4974 0.4808      6.7386      6.7117|
|  4:  3.3176 -  3.0169 0.99   1354  146 0.5313 0.4766       6.567      6.5307|
|  5:  3.0169 -  2.8021 0.98   1321  152 0.5513 0.5200       6.391      6.4215|
|  6:  2.8021 -  2.6379 0.99   1349  145 0.5451 0.5521      6.2958      6.1989|
|  7:  2.6379 -  2.5064 0.99   1282  155 0.5442 0.4851       6.257      6.1693|
|  8:  2.5064 -  2.3977 0.99   1341  136 0.5470 0.5034      6.1867      6.1753|
|  9:  2.3977 -  2.3058 0.99   1328  150 0.5478 0.6370      6.1277      6.2104|
| 10:  2.3058 -  2.2265 0.98   1313  142 0.5788 0.5468      6.0967      6.1017|
| 11:  2.2265 -  2.1570 0.98   1283  154 0.5526 0.5819      6.0418      6.0649|
| 12:  2.1570 -  2.0955 1.00   1316  144 0.5430 0.5290      5.9484      5.9584|
| 13:  2.0955 -  2.0405 0.92   1243  130 0.5432 0.5323      5.8828      5.8434|
| 14:  2.0405 -  1.9908 0.26    334   43 0.5553 0.4368      5.9207      5.7152|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0766 -  4.7513  1436   159  0.62  41.46   0.77     0.63      96688.69|
|  2:  4.7513 -  3.7910  1385   154  0.58  45.03   0.82     0.63     150791.10|
|  3:  3.7910 -  3.3176  1345   149  0.47  54.63   0.76     0.58     156677.45|
|  4:  3.3176 -  3.0169  1354   146  0.35  63.73   0.75     0.44     132900.26|
|  5:  3.0169 -  2.8021  1321   152  0.29  68.07   0.69     0.36      99004.42|
|  6:  2.8021 -  2.6379  1349   145  0.28  69.37   0.69     0.33      83633.25|
|  7:  2.6379 -  2.5064  1282   155  0.29  67.95   0.69     0.34      72885.27|
|  8:  2.5064 -  2.3977  1341   136  0.27  69.94   0.69     0.32      65661.71|
|  9:  2.3977 -  2.3058  1328   150  0.21  74.25   0.68     0.25      64006.67|
| 10:  2.3058 -  2.2265  1313   142  0.16  77.93   0.69     0.20      58268.40|
| 11:  2.2265 -  2.1570  1283   154  0.13  79.98   0.73     0.18      57096.45|
| 12:  2.1570 -  2.0955  1316   144  0.16  78.20   0.70     0.21      50528.51|
| 13:  2.0955 -  2.0405  1243   130  0.20  75.19   0.70     0.26      42641.33|
| 14:  2.0405 -  1.9908   334    43  0.32  66.22   0.73     0.34      29795.76|
|alpha:            min =        0.18 max =            0.63 mean =         0.37|
|beta:             min =    29795.76 max =       156677.45 mean =     86652.22|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           89.98 mean =        66.26|
|phase err.(test): min =        0.00 max =           89.96 mean =        66.67|
|-----------------------------------------------------------------------------|

============================== 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 = 27.315531             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.508   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.993534              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.780   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       31 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      160 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      679 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1476 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2574 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3846 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4957 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6435 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7597 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.594 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.939 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    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: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5272   r_free= 0.5200   ksol= 0.00   Bsol= 0.00   scale= 0.719    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.317224                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5168   r_free= 0.5120   ksol= 0.30   Bsol= 20.00   scale= 0.928   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.97,10.48,10.12,0.00,0.00,0.00); trace/3= 8.52                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.312725                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.955123             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.340   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.360741              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.761   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5168      final r-factor (work) = 0.4671          |
| start r-factor (free) = 0.5120      final r-factor (free) = 0.4838          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 127.0646 = 22.96 * 0.50 * 6.3141 + 1.00 * 54.5941                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.1952 = 22.96 * 0.50 * 6.2768 + 1.00 * 0.1527                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4671      final r-factor (work) = 0.4263          |
| start r-factor (free) = 0.4838      final r-factor (free) = 0.4836          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.8323 = 2.36 * 1.00 * 6.2768 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.7461 = 2.36 * 1.00 * 6.2338 + 1.00 * 0.0298                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    125.05  20.13    None  None   None       |
|    all(noH): 2823   0      0.00    125.05  20.13    None  None   None       |
|    Sol.    : 438    0      0.00    125.05  30.03    None  None   None       |
|    Mac.    : 2385   0      0.00    92.52   18.32    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.505: 1153   |   5:    62.526 -  75.031:   49        |
|      1:    12.505 -  25.010:  815   |   6:    75.031 -  87.537:   21        |
|      2:    25.010 -  37.516:  447   |   7:    87.537 - 100.042:   12        |
|      3:    37.516 -  50.021:  221   |   8:   100.042 - 112.547:    2        |
|      4:    50.021 -  62.526:  101   |   9:   112.547 - 125.052:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4263 r_free = 0.4836             target_work(ml) = 6.230         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4256 r_free = 0.4842             target_work(ml) = 6.230         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4256   r_free= 0.4842   ksol= 0.30   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.97,10.48,10.12,0.00,0.00,0.00); trace/3= 8.52                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.229544                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4234   r_free= 0.4791   ksol= 0.30   Bsol= 40.86   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.42,5.55,5.42,0.00,0.00,0.00); trace/3= 4.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.231358                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.291965             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.974  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.665485              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.700  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4234      final r-factor (work) = 0.3766          |
| start r-factor (free) = 0.4791      final r-factor (free) = 0.4526          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 47.7831 = 15.29 * 0.50 * 6.2295 + 1.00 * 0.1527                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 47.3910 = 15.29 * 0.50 * 6.1837 + 1.00 * 0.1105                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3766      final r-factor (work) = 0.3725          |
| start r-factor (free) = 0.4526      final r-factor (free) = 0.4422          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1449 = 0.67 * 1.00 * 6.1837 + 1.00 * 0.0297                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1068 = 0.67 * 1.00 * 6.1574 + 1.00 * 0.0092                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.81  16.96    None  None   None       |
|    all(noH): 2823   0      0.00    126.81  16.96    None  None   None       |
|    Sol.    : 438    0      0.00    126.81  27.04    None  None   None       |
|    Mac.    : 2385   0      0.00    80.14   15.11    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 -  12.681: 1317   |   5:    63.406 -  76.087:   15        |
|      1:    12.681 -  25.363:  929   |   6:    76.087 -  88.769:    8        |
|      2:    25.363 -  38.044:  394   |   7:    88.769 - 101.450:    0        |
|      3:    38.044 -  50.725:  124   |   8:   101.450 - 114.131:    1        |
|      4:    50.725 -  63.406:   34   |   9:   114.131 - 126.812:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3725 r_free = 0.4422             target_work(ml) = 6.147         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3724 r_free = 0.4424             target_work(ml) = 6.147         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3724   r_free= 0.4424   ksol= 0.30   Bsol= 40.86   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.42,5.55,5.42,0.00,0.00,0.00); trace/3= 4.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.146613                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3727   r_free= 0.4427   ksol= 0.29   Bsol= 40.86   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.93,4.00,3.74,0.00,0.00,0.00); trace/3= 2.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.149481                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.418715             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.491  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.809875              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.185  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3727      final r-factor (work) = 0.3028          |
| start r-factor (free) = 0.4427      final r-factor (free) = 0.3687          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.4280 = 13.42 * 0.50 * 6.1582 + 1.00 * 0.1105                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.9069 = 13.42 * 0.50 * 6.0785 + 1.00 * 0.1241                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3028      final r-factor (work) = 0.2765          |
| start r-factor (free) = 0.3687      final r-factor (free) = 0.3490          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9323 = 0.81 * 1.00 * 6.0785 + 1.00 * 0.0095                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8305 = 0.81 * 1.00 * 5.9477 + 1.00 * 0.0136                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.28  17.00    None  None   None       |
|    all(noH): 2823   0      0.00    112.28  17.00    None  None   None       |
|    Sol.    : 438    0      0.00    112.28  35.35    None  None   None       |
|    Mac.    : 2385   0      0.00    81.19   13.63    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 -  11.228: 1258   |   5:    56.140 -  67.368:   48        |
|      1:    11.228 -  22.456:  858   |   6:    67.368 -  78.595:   22        |
|      2:    22.456 -  33.684:  353   |   7:    78.595 -  89.823:    5        |
|      3:    33.684 -  44.912:  191   |   8:    89.823 - 101.051:    0        |
|      4:    44.912 -  56.140:   87   |   9:   101.051 - 112.279:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2765 r_free = 0.3490             target_work(ml) = 5.926         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2761 r_free = 0.3491             target_work(ml) = 5.925         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2761   r_free= 0.3491   ksol= 0.29   Bsol= 40.86   scale= 1.033   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.93,4.00,3.74,0.00,0.00,0.00); trace/3= 2.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.925289                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2754   r_free= 0.3480   ksol= 0.29   Bsol= 40.86   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.20,2.25,2.14,0.00,0.00,0.00); trace/3= 1.40                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.924012                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.840439              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.724  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.799977              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 151.326  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2754      final r-factor (work) = 0.2085          |
| start r-factor (free) = 0.3480      final r-factor (free) = 0.2602          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.3916 = 9.84 * 0.50 * 5.9484 + 1.00 * 0.1241                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 28.7886 = 9.84 * 0.50 * 5.8293 + 1.00 * 0.1069                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2085      final r-factor (work) = 0.1857          |
| start r-factor (free) = 0.2602      final r-factor (free) = 0.2411          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6769 = 0.80 * 1.00 * 5.8293 + 1.00 * 0.0136                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5271 = 0.80 * 1.00 * 5.6181 + 1.00 * 0.0328                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.04   17.07    None  None   None       |
|    all(noH): 2823   0      0.00    98.04   17.07    None  None   None       |
|    Sol.    : 438    0      1.12    98.04   43.11    None  None   None       |
|    Mac.    : 2385   0      0.00    93.49   12.29    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 -   9.804: 1249   |   5:    49.022 -  58.826:   92        |
|      1:     9.804 -  19.609:  856   |   6:    58.826 -  68.631:   55        |
|      2:    19.609 -  29.413:  248   |   7:    68.631 -  78.435:   42        |
|      3:    29.413 -  39.218:  151   |   8:    78.435 -  88.239:   12        |
|      4:    39.218 -  49.022:  109   |   9:    88.239 -  98.044:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1857 r_free = 0.2411             target_work(ml) = 5.581         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1855 r_free = 0.2414             target_work(ml) = 5.581         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1855   r_free= 0.2414   ksol= 0.29   Bsol= 40.86   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.20,2.25,2.14,0.00,0.00,0.00); trace/3= 1.40                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.580921                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1848   r_free= 0.2413   ksol= 0.33   Bsol= 73.17   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.80,0.92,1.53,0.00,0.00,0.00); trace/3= 0.55                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.578806                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.652395              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.278  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.194399              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 91.345   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1848      final r-factor (work) = 0.1621          |
| start r-factor (free) = 0.2413      final r-factor (free) = 0.2164          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.5594 = 2.65 * 0.50 * 5.6194 + 1.00 * 0.1069                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.3979 = 2.65 * 0.50 * 5.5289 + 1.00 * 0.0654                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1621      final r-factor (work) = 0.1548          |
| start r-factor (free) = 0.2164      final r-factor (free) = 0.2115          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.6200 = 1.19 * 1.00 * 5.5289 + 1.00 * 0.0163                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5290 = 1.19 * 1.00 * 5.4521 + 1.00 * 0.0170                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.12  17.39    None  None   None       |
|    all(noH): 2823   0      0.00    102.12  17.39    None  None   None       |
|    Sol.    : 438    0      1.75    100.99  47.34    None  None   None       |
|    Mac.    : 2385   0      0.00    102.12  11.90    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 -  10.212: 1379   |   5:    51.058 -  61.269:   88        |
|      1:    10.212 -  20.423:  792   |   6:    61.269 -  71.481:   67        |
|      2:    20.423 -  30.635:  209   |   7:    71.481 -  81.692:   51        |
|      3:    30.635 -  40.846:  117   |   8:    81.692 -  91.904:   27        |
|      4:    40.846 -  51.058:   85   |   9:    91.904 - 102.116:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1548 r_free = 0.2115             target_work(ml) = 5.438         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1547 r_free = 0.2116             target_work(ml) = 5.438         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1547   r_free= 0.2116   ksol= 0.33   Bsol= 73.17   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.80,0.92,1.53,0.00,0.00,0.00); trace/3= 0.55                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.437946                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0766 -  4.7513 0.99   1436  159 0.1075 0.1500      5.4959      5.7209|
|  2:  4.7513 -  3.7910 0.99   1385  154 0.1033 0.1326      5.6189      5.8278|
|  3:  3.7910 -  3.3176 0.99   1345  149 0.1438 0.2000      5.7597      6.1088|
|  4:  3.3176 -  3.0169 0.99   1354  146 0.1755 0.2203      5.7458      5.9153|
|  5:  3.0169 -  2.8021 0.98   1321  152 0.1928 0.2078      5.6501      5.7412|
|  6:  2.8021 -  2.6379 0.99   1349  145 0.1743 0.2979      5.5167      5.7771|
|  7:  2.6379 -  2.5064 0.99   1282  155 0.1753 0.2248      5.4753      5.6462|
|  8:  2.5064 -  2.3977 0.99   1341  136 0.1792 0.2478       5.429      5.6474|
|  9:  2.3977 -  2.3058 0.99   1328  150 0.1715 0.2563      5.3365      5.6013|
| 10:  2.3058 -  2.2265 0.98   1313  142 0.1640 0.2253      5.2698      5.4228|
| 11:  2.2265 -  2.1570 0.98   1283  154 0.1648 0.2538      5.2131      5.5714|
| 12:  2.1570 -  2.0955 1.00   1316  144 0.1646 0.2103      5.1562      5.3352|
| 13:  2.0955 -  2.0405 0.92   1243  130 0.1639 0.2376      5.0761       5.307|
| 14:  2.0405 -  1.9908 0.26    334   43 0.1424 0.2182      5.0147      5.2176|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0766 -  4.7513  1436   159  0.92  11.36   0.95     0.91       9560.12|
|  2:  4.7513 -  3.7910  1385   154  0.93  11.09   1.02     1.00      13554.36|
|  3:  3.7910 -  3.3176  1345   149  0.90  16.13   1.03     1.02      18312.78|
|  4:  3.3176 -  3.0169  1354   146  0.86  20.08   1.01     0.99      18618.77|
|  5:  3.0169 -  2.8021  1321   152  0.83  23.27   1.01     0.99      16555.45|
|  6:  2.8021 -  2.6379  1349   145  0.83  23.39   0.98     0.93      13426.24|
|  7:  2.6379 -  2.5064  1282   155  0.84  22.39   1.00     0.95      11960.88|
|  8:  2.5064 -  2.3977  1341   136  0.83  24.05   1.00     0.93      11323.54|
|  9:  2.3977 -  2.3058  1328   150  0.84  23.04   1.00     0.93       9256.64|
| 10:  2.3058 -  2.2265  1313   142  0.84  22.87   1.00     0.95       8596.92|
| 11:  2.2265 -  2.1570  1283   154  0.84  22.43   0.99     0.92       7461.76|
| 12:  2.1570 -  2.0955  1316   144  0.84  22.38   0.99     0.98       7000.81|
| 13:  2.0955 -  2.0405  1243   130  0.83  23.32   0.97     0.94       6116.27|
| 14:  2.0405 -  1.9908   334    43  0.85  21.34   0.94     0.86       5244.90|
|alpha:            min =        0.86 max =            1.02 mean =         0.95|
|beta:             min =     5244.90 max =        18618.77 mean =     11603.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.99 mean =        20.35|
|phase err.(test): min =        0.00 max =           89.45 mean =        19.47|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1551   r_free= 0.2123   ksol= 0.34   Bsol= 83.43   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,0.21,1.07,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.441196                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1551   r_free= 0.2123   ksol= 0.34   Bsol= 83.43   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,0.21,1.07,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.441196                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0766 -  4.7513 0.99   1436  159 0.1105 0.1560       5.523      5.7453|
|  2:  4.7513 -  3.7910 0.99   1385  154 0.1040 0.1343      5.6308      5.8409|
|  3:  3.7910 -  3.3176 0.99   1345  149 0.1439 0.1999      5.7655      6.1095|
|  4:  3.3176 -  3.0169 0.99   1354  146 0.1755 0.2198      5.7462      5.9144|
|  5:  3.0169 -  2.8021 0.98   1321  152 0.1930 0.2073      5.6498      5.7397|
|  6:  2.8021 -  2.6379 0.99   1349  145 0.1740 0.2975      5.5149      5.7753|
|  7:  2.6379 -  2.5064 0.99   1282  155 0.1752 0.2249      5.4746      5.6462|
|  8:  2.5064 -  2.3977 0.99   1341  136 0.1790 0.2476      5.4285      5.6471|
|  9:  2.3977 -  2.3058 0.99   1328  150 0.1714 0.2569      5.3364      5.6017|
| 10:  2.3058 -  2.2265 0.98   1313  142 0.1639 0.2250      5.2694      5.4223|
| 11:  2.2265 -  2.1570 0.98   1283  154 0.1647 0.2540      5.2124      5.5712|
| 12:  2.1570 -  2.0955 1.00   1316  144 0.1646 0.2104      5.1561      5.3358|
| 13:  2.0955 -  2.0405 0.92   1243  130 0.1641 0.2370       5.076      5.3056|
| 14:  2.0405 -  1.9908 0.26    334   43 0.1423 0.2178      5.0144      5.2176|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0766 -  4.7513  1436   159  0.92  11.83   0.95     0.91      10128.35|
|  2:  4.7513 -  3.7910  1385   154  0.93  11.39   1.01     0.99      14079.70|
|  3:  3.7910 -  3.3176  1345   149  0.90  16.30   1.02     1.02      18677.73|
|  4:  3.3176 -  3.0169  1354   146  0.86  20.10   1.01     0.98      18629.36|
|  5:  3.0169 -  2.8021  1321   152  0.83  23.22   1.00     0.99      16502.52|
|  6:  2.8021 -  2.6379  1349   145  0.83  23.33   0.97     0.92      13372.12|
|  7:  2.6379 -  2.5064  1282   155  0.84  22.37   1.00     0.95      11940.53|
|  8:  2.5064 -  2.3977  1341   136  0.83  24.04   0.99     0.92      11320.05|
|  9:  2.3977 -  2.3058  1328   150  0.84  23.04   0.99     0.92       9262.58|
| 10:  2.3058 -  2.2265  1313   142  0.84  22.86   0.99     0.94       8595.45|
| 11:  2.2265 -  2.1570  1283   154  0.84  22.42   0.98     0.91       7458.68|
| 12:  2.1570 -  2.0955  1316   144  0.84  22.36   0.98     0.97       6996.17|
| 13:  2.0955 -  2.0405  1243   130  0.84  23.30   0.96     0.93       6108.16|
| 14:  2.0405 -  1.9908   334    43  0.85  21.32   0.93     0.86       5231.78|
|alpha:            min =        0.86 max =            1.02 mean =         0.95|
|beta:             min =     5231.78 max =        18677.73 mean =     11708.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.98 mean =        20.41|
|phase err.(test): min =        0.00 max =           89.42 mean =        19.51|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.311)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.39    102.50  17.78    None  None   None       |
|    all(noH): 2823   0      0.39    102.50  17.78    None  None   None       |
|    Sol.    : 438    0      2.13    101.37  47.72    None  None   None       |
|    Mac.    : 2385   0      0.39    102.50  12.28    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:     0.385 -  10.597: 1379   |   5:    51.443 -  61.654:   88        |
|      1:    10.597 -  20.808:  792   |   6:    61.654 -  71.866:   67        |
|      2:    20.808 -  31.020:  209   |   7:    71.866 -  82.077:   51        |
|      3:    31.020 -  41.231:  117   |   8:    82.077 -  92.289:   27        |
|      4:    41.231 -  51.443:   85   |   9:    92.289 - 102.501:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 371         
Filter by distance & map next to the model:
   mapped sites are within: 0.628 - 5.009
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 369 from: 371
   mapped sites are within: 0.713 - 5.009

peak=    7.797 closest distance to " O   GLN A  11 " =    1.220
peak=    6.804 closest distance to " O   HOH Z 203 " =    0.963
peak=    6.590 closest distance to " O   HOH Z 400 " =    1.214
peak=    6.484 closest distance to " CB  VAL A 230 " =    1.305
peak=    6.104 closest distance to " OD1 ASN A 301 " =    1.132
peak=    6.051 closest distance to " CG1 VAL A 296 " =    1.367
peak=    5.816 closest distance to " O   HOH Z 117 " =    1.776
peak=    5.768 closest distance to " CG1 ILE A 234 " =    1.500
peak=    5.507 closest distance to " O   HOH Z 120 " =    1.593
peak=    5.503 closest distance to " O   HOH Z 248 " =    1.480
peak=    5.351 closest distance to " O   HOH Z  54 " =    1.967
peak=    5.314 closest distance to " O   HOH Z 342 " =    0.943
peak=    5.159 closest distance to " O   HOH Z 425 " =    1.908
peak=    5.131 closest distance to " O   HOH Z 426 " =    1.213
peak=    5.125 closest distance to " O   HOH Z 223 " =    1.414
peak=    5.032 closest distance to " O   HOH Z 255 " =    1.151
peak=    4.903 closest distance to " CG1 ILE A 120 " =    1.109
peak=    4.902 closest distance to " CG  GLN A  77 " =    0.969
peak=    4.892 closest distance to " O   HOH Z 272 " =    1.583
peak=    4.801 closest distance to " CD2 LEU A 228 " =    1.262
peak=    4.777 closest distance to " CG  PRO A 280 " =    0.984
peak=    4.735 closest distance to " CD  ARG A  36 " =    1.154
peak=    4.732 closest distance to " NH2AARG A 145 " =    1.305
peak=    4.730 closest distance to " N   SER A 164 " =    1.032
peak=    4.693 closest distance to " O   VAL A  72 " =    1.098
peak=    4.668 closest distance to " CA  VAL A 230 " =    1.376
peak=    4.664 closest distance to " CG  ARG A  36 " =    1.185
peak=    4.631 closest distance to " O   HOH Z 404 " =    1.451
peak=    4.624 closest distance to " CD2 TRP A 179 " =    1.248
peak=    4.569 closest distance to " O   HOH Z  69 " =    1.468
peak=    4.516 closest distance to " O   HOH Z 422 " =    1.018
peak=    4.506 closest distance to " OD1 ASN A  69 " =    1.044
peak=    4.502 closest distance to " O   HOH Z 210 " =    1.726
peak=    4.499 closest distance to " O   HOH Z 431 " =    2.066
peak=    4.491 closest distance to " O   HOH Z 277 " =    1.347
peak=    4.475 closest distance to " O   HOH Z  82 " =    1.114
peak=    4.443 closest distance to " CD  ARG A  36 " =    1.101
peak=    4.437 closest distance to " CB  SER A  63 " =    1.277
peak=    4.436 closest distance to " O   HOH Z 222 " =    1.366
peak=    4.403 closest distance to " NH2 ARG A 156 " =    1.181
peak=    4.394 closest distance to " O   HOH Z 412 " =    3.409
peak=    4.369 closest distance to " CG AARG A 275 " =    1.280
peak=    4.367 closest distance to " OH  TYR A  68 " =    1.085
peak=    4.329 closest distance to " O   HOH Z 139 " =    1.471
peak=    4.322 closest distance to " CZ3 TRP A 266 " =    1.040
peak=    4.283 closest distance to " OE1 GLN A  88 " =    0.959
peak=    4.233 closest distance to " O   HOH Z 107 " =    1.303
peak=    4.226 closest distance to " N   LYS A 119 " =    0.993
peak=    4.206 closest distance to " O   HOH Z  18 " =    2.345
peak=    4.201 closest distance to " CD2 TYR A  68 " =    1.191
peak=    4.195 closest distance to " O   HOH Z 142 " =    2.480
peak=    4.195 closest distance to " O   HOH Z  67 " =    1.288
peak=    4.191 closest distance to " O   HOH Z 124 " =    1.626
peak=    4.187 closest distance to " O   HOH Z 128 " =    2.208
peak=    4.174 closest distance to " CG  PRO A  54 " =    1.329
peak=    4.155 closest distance to " CB  MET A  40 " =    1.007
peak=    4.151 closest distance to " CZ  PHE A 218 " =    1.241
peak=    4.149 closest distance to " O   HOH Z 279 " =    0.993
peak=    4.131 closest distance to " CB  TYR A  30 " =    1.076
peak=    4.120 closest distance to " CA  SER A  62 " =    0.974
peak=    4.115 closest distance to " CB  ARG A 275 " =    0.830
peak=    4.112 closest distance to " O   HOH Z 158 " =    1.684
peak=    4.106 closest distance to " O   HOH Z  38 " =    1.634
peak=    4.088 closest distance to " NH2 ARG A  56 " =    1.395
peak=    4.084 closest distance to " CE1 HIS A 115 " =    1.235
peak=    4.062 closest distance to " O   HOH Z 126 " =    1.711
peak=    4.061 closest distance to " O   HOH Z  53 " =    1.312
peak=    4.052 closest distance to " CA  ALA A 100 " =    1.246
peak=    4.036 closest distance to " O   PRO A 198 " =    1.646
peak=    4.034 closest distance to " NH1 ARG A 269 " =    0.910
peak=    3.990 closest distance to " O   HOH Z 146 " =    1.668
peak=    3.976 closest distance to " CA  ARG A 195 " =    1.211
peak=    3.971 closest distance to " CG  LEU A   5 " =    1.327
peak=    3.965 closest distance to " O  BHOH Z 338 " =    1.132
peak=    3.961 closest distance to " CB  GLN A 183 " =    1.213
peak=    3.955 closest distance to " CZ AARG A 145 " =    1.412
peak=    3.937 closest distance to " O   HOH Z 159 " =    1.293
peak=    3.927 closest distance to " CB  SER A 288 " =    1.507
peak=    3.916 closest distance to " CB  ALA A 114 " =    0.807
peak=    3.915 closest distance to " O   HOH Z  93 " =    1.403
peak=    3.908 closest distance to " CB  ASN A 148 " =    1.534
peak=    3.905 closest distance to " CB  ASN A  39 " =    0.777
peak=    3.899 closest distance to " CB  LEU A  83 " =    0.780
peak=    3.898 closest distance to " CG2 THR A  31 " =    1.147
peak=    3.886 closest distance to " OE1 GLN A  55 " =    1.410
peak=    3.877 closest distance to " CB  TRP A 179 " =    1.401
peak=    3.867 closest distance to " O   HOH Z 111 " =    1.851
peak=    3.866 closest distance to " CG  LYS A  76 " =    1.126
peak=    3.864 closest distance to " O   HOH Z 343 " =    2.680
peak=    3.856 closest distance to " CG1 ILE A  20 " =    1.375
peak=    3.841 closest distance to " CG2 VAL A 197 " =    1.223
peak=    3.829 closest distance to " CB  ASP A 191 " =    1.211
peak=    3.826 closest distance to " CA  TYR A  30 " =    0.983
peak=    3.825 closest distance to " O   HOH Z 130 " =    1.159
peak=    3.825 closest distance to " CB  THR A  52 " =    0.980
peak=    3.823 closest distance to " O   HOH Z 146 " =    1.868
peak=    3.820 closest distance to " O   ASP A 298 " =    0.975
peak=    3.818 closest distance to " O   HOH Z 246 " =    1.370
peak=    3.816 closest distance to " CB  SER A  62 " =    1.260
peak=    3.807 closest distance to " CB  GLN A  73 " =    1.099
peak=    3.804 closest distance to " OG  SER A  62 " =    2.798
peak=    3.791 closest distance to " O   ASP A 200 " =    1.438
peak=    3.787 closest distance to " O   HOH Z 347 " =    1.143
peak=    3.786 closest distance to " O   HOH Z 174 " =    1.777
peak=    3.781 closest distance to " O   HOH Z  76 " =    1.376
peak=    3.780 closest distance to " CG  ARG A 138 " =    1.545
peak=    3.780 closest distance to " O   GLU A   2 " =    1.695
peak=    3.775 closest distance to " CD  ARG A 269 " =    0.853
peak=    3.772 closest distance to " O   HOH Z 130 " =    2.359
peak=    3.764 closest distance to " NE2 GLN A  77 " =    3.233
peak=    3.764 closest distance to " NE2 HIS A 108 " =    0.713
peak=    3.750 closest distance to " O   HOH Z 185 " =    1.695
peak=    3.749 closest distance to " NE2 GLN A  11 " =    1.080
peak=    3.744 closest distance to " CG2 THR A  42 " =    0.885
peak=    3.724 closest distance to " N   THR A 221 " =    1.007
peak=    3.722 closest distance to " O   VAL A  72 " =    1.054
peak=    3.719 closest distance to " O   SER A  87 " =    2.473
peak=    3.716 closest distance to " CA  GLN A  11 " =    0.996
peak=    3.714 closest distance to " O   HOH Z 361 " =    3.190
peak=    3.713 closest distance to " O   HOH Z 134 " =    2.107
peak=    3.708 closest distance to " CB  ALA A  10 " =    1.248
peak=    3.708 closest distance to " O   HOH Z 234 " =    3.219
peak=    3.704 closest distance to " CB  ASN A 285 " =    1.001
peak=    3.700 closest distance to " OE1 GLU A   2 " =    1.346
peak=    3.699 closest distance to " O   HOH Z 427 " =    3.024
peak=    3.695 closest distance to " O   HOH Z 147 " =    1.423
peak=    3.691 closest distance to " CB  ALA A 299 " =    1.110
peak=    3.679 closest distance to " CA  ARG A  66 " =    0.856
peak=    3.662 closest distance to " CA  CYS A 260 " =    1.271
peak=    3.661 closest distance to " CA  PRO A 198 " =    1.105
peak=    3.660 closest distance to " O   HOH Z 232 " =    2.393
peak=    3.659 closest distance to " O   HOH Z 163 " =    2.345
peak=    3.658 closest distance to " O   HOH Z 193 " =    2.228
peak=    3.656 closest distance to " O   GLN A 103 " =    1.215
peak=    3.650 closest distance to " O   HOH Z 199 " =    1.571
peak=    3.645 closest distance to " O   HOH Z 435 " =    2.097
peak=    3.639 closest distance to " CA  ARG A 156 " =    1.071
peak=    3.639 closest distance to " O   ASP A 124 " =    1.652
peak=    3.638 closest distance to " O   HOH Z 394 " =    1.862
peak=    3.636 closest distance to " CA  LEU A  83 " =    1.327
peak=    3.633 closest distance to " O   HOH Z 102 " =    1.478
peak=    3.631 closest distance to " O   HOH Z 142 " =    1.996
peak=    3.626 closest distance to " O   HOH Z 116 " =    1.579
peak=    3.626 closest distance to " O   HOH Z 402 " =    1.615
peak=    3.626 closest distance to " O   HOH Z  57 " =    2.432
peak=    3.623 closest distance to " CB  SER A 273 " =    0.982
peak=    3.623 closest distance to " CE3 TRP A  85 " =    1.237
peak=    3.619 closest distance to " O   HOH Z  85 " =    1.920
peak=    3.618 closest distance to " O   HOH Z  70 " =    0.966
peak=    3.616 closest distance to " O  BHOH Z 338 " =    2.570
peak=    3.613 closest distance to " O   ALA A 292 " =    1.563
peak=    3.612 closest distance to " O   HOH Z 149 " =    2.191
peak=    3.608 closest distance to " CG AARG A 102 " =    1.298
peak=    3.602 closest distance to " O  BHOH Z  74 " =    1.158
peak=    3.595 closest distance to " CD  LYS A 119 " =    1.821
peak=    3.593 closest distance to " CB  SER A 141 " =    1.118
peak=    3.586 closest distance to " O   HOH Z 421 " =    1.850
peak=    3.585 closest distance to " O   ALA A 242 " =    1.333
peak=    3.584 closest distance to " CZ  PHE A  38 " =    1.020
peak=    3.581 closest distance to " OE2 GLU A   2 " =    2.015
peak=    3.579 closest distance to " NZ  LYS A  76 " =    0.903
peak=    3.573 closest distance to " O   HOH Z 340 " =    1.644
peak=    3.565 closest distance to " CG2 VAL A 296 " =    1.020
peak=    3.562 closest distance to " NH1BARG A 102 " =    1.121
peak=    3.555 closest distance to " NH2 ARG A  56 " =    2.164
peak=    3.549 closest distance to " NH1 ARG A  36 " =    1.417
peak=    3.549 closest distance to " O   HOH Z 214 " =    1.790
peak=    3.547 closest distance to " O   HOH Z 368 " =    4.276
peak=    3.540 closest distance to " O   HOH Z 132 " =    3.291
peak=    3.540 closest distance to " CB  GLN A  88 " =    1.452
peak=    3.521 closest distance to " O   HOH Z 331 " =    1.246
peak=    3.516 closest distance to " CA  ALA A 295 " =    1.009
peak=    3.515 closest distance to " CB  GLU A 175 " =    1.303
peak=    3.507 closest distance to " O   HOH Z  49 " =    1.849
peak=    3.503 closest distance to " O   HOH Z 108 " =    1.585
peak=    3.501 closest distance to " O   HOH Z 377 " =    1.438
peak=    3.498 closest distance to " O   THR A 182 " =    1.556
peak=    3.495 closest distance to " O   HOH Z 188 " =    3.109
peak=    3.493 closest distance to " CA  TYR A 116 " =    1.458
peak=    3.492 closest distance to " O   HOH Z 327 " =    3.038
peak=    3.491 closest distance to " CD  ARG A 159 " =    0.889
peak=    3.491 closest distance to " O   HOH Z 371 " =    1.661
peak=    3.486 closest distance to " O   HOH Z 272 " =    1.864
peak=    3.485 closest distance to " CB  VAL A 126 " =    0.901
peak=    3.485 closest distance to " CB  PRO A 243 " =    1.173
peak=    3.483 closest distance to " O   HOH Z  40 " =    1.785
peak=    3.481 closest distance to " NE AARG A 145 " =    0.936
peak=    3.477 closest distance to " CA  ALA A 291 " =    0.876
peak=    3.476 closest distance to " CD2 TRP A 179 " =    2.494
peak=    3.474 closest distance to " CG2BVAL A 121 " =    1.055
peak=    3.472 closest distance to " CB  ASN A 187 " =    1.202
peak=    3.472 closest distance to " CE1 TYR A 186 " =    1.140
peak=    3.468 closest distance to " CD  LYS A 166 " =    1.850
peak=    3.463 closest distance to " CB  ASN A 176 " =    0.889
peak=    3.461 closest distance to " CD  ARG A 139 " =    1.144
peak=    3.456 closest distance to " CG  GLN A  11 " =    1.053
peak=    3.453 closest distance to " N   SER A 271 " =    1.120
peak=    3.452 closest distance to " CD2 LEU A   5 " =    1.526
peak=    3.451 closest distance to " CB  VAL A 265 " =    1.210
peak=    3.450 closest distance to " N   GLY A  75 " =    0.862
peak=    3.443 closest distance to " ND2 ASN A 301 " =    1.033
peak=    3.441 closest distance to " O   HOH Z 418 " =    3.037
peak=    3.441 closest distance to " CA  VAL A 112 " =    1.136
peak=    3.439 closest distance to " O   HOH Z  44 " =    2.451
peak=    3.436 closest distance to " OE1 GLN A  58 " =    0.943
peak=    3.434 closest distance to " OE1 GLN A  73 " =    1.419
peak=    3.433 closest distance to " CG  PRO A 198 " =    1.364
peak=    3.427 closest distance to " CB  VAL A 202 " =    1.433
peak=    3.427 closest distance to " CB  THR A 235 " =    1.446
peak=    3.426 closest distance to " CA  THR A 246 " =    1.048
peak=    3.426 closest distance to " N   ALA A 292 " =    1.080
peak=    3.424 closest distance to " CB  TRP A 179 " =    1.602
peak=    3.420 closest distance to " CD  LYS A  76 " =    1.785
peak=    3.420 closest distance to " O   HOH Z 133 " =    1.643
peak=    3.419 closest distance to " O   HOH Z 287 " =    1.834
peak=    3.418 closest distance to " O   THR A 220 " =    1.296
peak=    3.417 closest distance to " O   HOH Z 154 " =    1.520
peak=    3.417 closest distance to " CA  ASN A 217 " =    1.352
peak=    3.411 closest distance to " O   HOH Z 250 " =    1.264
peak=    3.411 closest distance to " CB  PRO A  54 " =    1.031
peak=    3.410 closest distance to " O   LYS A 289 " =    1.026
peak=    3.410 closest distance to " OG  SER A 245 " =    1.543
peak=    3.409 closest distance to " CB  GLN A 223 " =    1.459
peak=    3.407 closest distance to " O   HOH Z 419 " =    1.754
peak=    3.407 closest distance to " CE1 HIS A 108 " =    1.139
peak=    3.404 closest distance to " O   HOH Z  26 " =    1.729
peak=    3.401 closest distance to " O   HOH Z 417 " =    1.276
peak=    3.400 closest distance to " CB  SER A 146 " =    1.053
peak=    3.390 closest distance to " O   HOH Z 207 " =    1.273
peak=    3.383 closest distance to " CG  GLN A  11 " =    1.531
peak=    3.377 closest distance to " O   HOH Z 388 " =    1.404
peak=    3.375 closest distance to " O   HOH Z 378 " =    1.553
peak=    3.374 closest distance to " CG  MET A 185 " =    1.229
peak=    3.373 closest distance to " CB  SER A  26 " =    1.630
peak=    3.372 closest distance to " O   HOH Z 251 " =    2.036
peak=    3.366 closest distance to " CD  ARG A 195 " =    1.723
peak=    3.363 closest distance to " N   TYR A 247 " =    1.286
peak=    3.360 closest distance to " CE  LYS A  76 " =    0.939
peak=    3.359 closest distance to " ND2 ASN A  69 " =    1.389
peak=    3.359 closest distance to " CB  ALA A 242 " =    1.164
peak=    3.357 closest distance to " CG2 THR A 220 " =    0.824
peak=    3.351 closest distance to " CB  ARG A  79 " =    1.138
peak=    3.350 closest distance to " CB  ASN A  45 " =    1.152
peak=    3.349 closest distance to " CD  PRO A  54 " =    1.134
peak=    3.346 closest distance to " OG  SER A  62 " =    2.632
peak=    3.344 closest distance to " CG  MET A 188 " =    0.778
peak=    3.341 closest distance to " O   HOH Z 133 " =    2.419
peak=    3.337 closest distance to " ND2BASN A 224 " =    0.846
peak=    3.335 closest distance to " CG2 ILE A 234 " =    1.056
peak=    3.335 closest distance to " O   HOH Z 258 " =    1.341
peak=    3.335 closest distance to " O   HOH Z 189 " =    3.488
peak=    3.334 closest distance to " O   HOH Z 141 " =    1.649
peak=    3.324 closest distance to " O   HOH Z 209 " =    2.093
peak=    3.323 closest distance to " CD1 ILE A  33 " =    1.724
peak=    3.323 closest distance to " O   HOH Z  80 " =    2.537
peak=    3.321 closest distance to " CG  GLN A 278 " =    1.146
peak=    3.307 closest distance to " O   HOH Z   2 " =    3.067
peak=    3.307 closest distance to " O   HOH Z 258 " =    1.417
peak=    3.307 closest distance to " O   THR A 251 " =    1.118
peak=    3.304 closest distance to " CB  VAL A 296 " =    1.168
peak=    3.304 closest distance to " O   HOH Z 244 " =    1.776
peak=    3.303 closest distance to " N   THR A  52 " =    1.252
peak=    3.295 closest distance to " CG2AVAL A 121 " =    1.891
peak=    3.294 closest distance to " O   HOH Z 106 " =    2.515
peak=    3.291 closest distance to " N   ILE A  33 " =    0.957
peak=    3.291 closest distance to " CG1 ILE A  33 " =    1.302
peak=    3.289 closest distance to " O   HOH Z 369 " =    1.491
peak=    3.286 closest distance to " O   HOH Z 358 " =    1.518
peak=    3.285 closest distance to " CA  ALA A  21 " =    1.483
peak=    3.284 closest distance to " O   HOH Z 158 " =    2.973
peak=    3.280 closest distance to " C   ALA A 299 " =    0.850
peak=    3.277 closest distance to " O   HOH Z  65 " =    1.055
peak=    3.273 closest distance to " CG2 THR A 220 " =    1.193
peak=    3.272 closest distance to " O   HOH Z  88 " =    3.121
peak=    3.271 closest distance to " O   HOH Z 267 " =    1.338
peak=    3.269 closest distance to " O   HOH Z  63 " =    1.951
peak=    3.267 closest distance to " CB  ASN A  69 " =    1.018
peak=    3.266 closest distance to " OE1 GLU A  37 " =    1.116
peak=    3.266 closest distance to " O   HOH Z  43 " =    1.687
peak=    3.266 closest distance to " CG  LEU A 228 " =    1.382
peak=    3.265 closest distance to " N   LYS A 193 " =    1.443
peak=    3.264 closest distance to " ND2 ASN A 110 " =    0.924
peak=    3.263 closest distance to " CD  GLN A  73 " =    1.249
peak=    3.261 closest distance to " CA  TRP A  92 " =    0.897
peak=    3.261 closest distance to " O   HOH Z 284 " =    2.956
peak=    3.258 closest distance to " CB  GLU A 152 " =    1.310
peak=    3.257 closest distance to " CA  LEU A   5 " =    0.905
peak=    3.252 closest distance to " O   HOH Z 393 " =    3.583
peak=    3.250 closest distance to " O   VAL A 112 " =    1.421
peak=    3.248 closest distance to " O   HOH Z 196 " =    1.181
peak=    3.247 closest distance to " OD1 ASP A 191 " =    1.609
peak=    3.245 closest distance to " CB  ARG A 219 " =    1.603
peak=    3.244 closest distance to " OH  TYR A 293 " =    1.220
peak=    3.244 closest distance to " CD2 LEU A 297 " =    1.104
peak=    3.243 closest distance to " CE3 TRP A 274 " =    1.214
peak=    3.241 closest distance to " O   HOH Z 379 " =    3.398
peak=    3.241 closest distance to " OG  SER A 135 " =    1.451
peak=    3.240 closest distance to " CG  GLU A  37 " =    0.998
peak=    3.238 closest distance to " CG1 VAL A 153 " =    1.142
peak=    3.234 closest distance to " ND2 ASN A 249 " =    2.277
peak=    3.233 closest distance to " CB  GLU A   2 " =    1.070
peak=    3.231 closest distance to " O   HOH Z 359 " =    1.783
peak=    3.231 closest distance to " CD ALYS A 290 " =    1.064
peak=    3.231 closest distance to " OG1 THR A 221 " =    1.216
peak=    3.230 closest distance to " O   HOH Z 383 " =    1.926
peak=    3.230 closest distance to " O   HOH Z  47 " =    1.363
peak=    3.228 closest distance to " C   ALA A 295 " =    1.852
peak=    3.226 closest distance to " O   HOH Z 134 " =    1.889
peak=    3.225 closest distance to " OD1 ASP A 171 " =    1.105
peak=    3.225 closest distance to " O   HOH Z 289 " =    1.588
peak=    3.224 closest distance to " CB  GLN A  89 " =    1.189
peak=    3.222 closest distance to " CG  PRO A 243 " =    1.312
peak=    3.217 closest distance to " O   HOH Z 151 " =    1.884
peak=    3.215 closest distance to " O   HOH Z   9 " =    1.384
peak=    3.215 closest distance to " N   ALA A 180 " =    1.010
peak=    3.214 closest distance to " O   HOH Z 258 " =    2.127
peak=    3.212 closest distance to " O   HOH Z 379 " =    2.607
peak=    3.212 closest distance to " O   ALA A 165 " =    1.271
peak=    3.211 closest distance to " CB  THR A  31 " =    1.421
peak=    3.209 closest distance to " CA  ALA A 154 " =    1.162
peak=    3.209 closest distance to " O   HOH Z 371 " =    2.741
peak=    3.206 closest distance to " O   HOH Z 193 " =    2.174
peak=    3.199 closest distance to " CB  ALA A 137 " =    1.003
peak=    3.199 closest distance to " O   ALA A  84 " =    1.588
peak=    3.190 closest distance to " CA  ASN A  39 " =    1.183
peak=    3.190 closest distance to " O   HOH Z  83 " =    1.531
peak=    3.184 closest distance to " CA  ALA A 158 " =    1.947
peak=    3.177 closest distance to " CB  SER A  62 " =    0.941
peak=    3.176 closest distance to " CA  TRP A  85 " =    1.192
peak=    3.172 closest distance to " CG2 VAL A 126 " =    1.020
peak=    3.169 closest distance to " O   HOH Z 367 " =    1.561
peak=    3.169 closest distance to " CA  ARG A  36 " =    0.910
peak=    3.166 closest distance to " CD1 LEU A 222 " =    0.818
peak=    3.165 closest distance to " O   HOH Z 406 " =    1.874
peak=    3.165 closest distance to " CB  LYS A 119 " =    1.417
peak=    3.159 closest distance to " O   HOH Z 221 " =    1.315
peak=    3.158 closest distance to " CA  ALA A 248 " =    1.275
peak=    3.153 closest distance to " CD  ARG A  24 " =    1.096
peak=    3.151 closest distance to " CA  ASP A 124 " =    0.893
peak=    3.150 closest distance to " CA  GLY A 111 " =    1.083
peak=    3.142 closest distance to " NZ  LYS A  48 " =    1.129
peak=    3.141 closest distance to " O   HOH Z 110 " =    1.838
peak=    3.140 closest distance to " O   HOH Z 368 " =    2.391
peak=    3.136 closest distance to " O   HOH Z 127 " =    1.068
peak=    3.130 closest distance to " O   HOH Z 234 " =    1.894
peak=    3.130 closest distance to " O   THR A 157 " =    1.268
peak=    3.127 closest distance to " O   HOH Z 402 " =    1.333
peak=    3.127 closest distance to " NZ  LYS A 181 " =    0.892
peak=    3.125 closest distance to " O   HOH Z  59 " =    2.482
peak=    3.125 closest distance to " O   HOH Z 298 " =    2.296
peak=    3.125 closest distance to " OG BSER A 212 " =    2.433
peak=    3.111 closest distance to " CB  SER A 210 " =    1.237
peak=    3.108 closest distance to " O   HOH Z 238 " =    2.133
peak=    3.105 closest distance to " CE3 TRP A 150 " =    1.126
peak=    3.096 closest distance to " O   HOH Z 261 " =    1.320
peak=    3.095 closest distance to " ND2 ASN A  60 " =    5.009
peak=    3.092 closest distance to " CA  LYS A 117 " =    1.540
peak=    3.089 closest distance to " CG2 ILE A 106 " =    1.509
peak=    3.086 closest distance to " O   HOH Z 144 " =    1.745
peak=    3.080 closest distance to " CB  SER A  26 " =    0.841
peak=    3.077 closest distance to " O   HOH Z 232 " =    1.669
peak=    3.076 closest distance to " O   HOH Z 213 " =    1.855
peak=    3.076 closest distance to " CB  ARG A 259 " =    1.801
peak=    3.074 closest distance to " O   HOH Z 197 " =    4.654
peak=    3.071 closest distance to " N   GLN A 122 " =    0.972
peak=    3.070 closest distance to " CB  ALA A 248 " =    1.491
peak=    3.064 closest distance to " CB  SER A  62 " =    3.981
peak=    3.064 closest distance to " CB  ALA A  71 " =    1.288
peak=    3.049 closest distance to " CD  GLN A  73 " =    1.274

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 204         
Filter by distance & map next to the model:
   mapped sites are within: 0.672 - 5.247
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 203 from: 204
   mapped sites are within: 0.763 - 5.247

peak=   -4.566 closest distance to " O   HOH Z 400 " =    0.856
peak=   -4.378 closest distance to " CG2 VAL A 230 " =    0.886
peak=   -4.367 closest distance to " O   HOH Z  44 " =    1.902
peak=   -4.289 closest distance to " CG1 VAL A 112 " =    2.691
peak=   -4.284 closest distance to " O   PRO A 198 " =    1.243
peak=   -4.249 closest distance to " CG  PRO A 243 " =    1.768
peak=   -4.210 closest distance to " CG2 VAL A 189 " =    2.263
peak=   -4.193 closest distance to " O   HOH Z 213 " =    1.401
peak=   -4.180 closest distance to " CG2BVAL A  41 " =    2.058
peak=   -4.124 closest distance to " OD1 ASN A 301 " =    0.763
peak=   -4.105 closest distance to " CD  ARG A  14 " =    3.157
peak=   -4.056 closest distance to " CD  GLN A 223 " =    1.381
peak=   -4.041 closest distance to " O   LYS A  76 " =    1.512
peak=   -3.997 closest distance to " CA  GLU A 277 " =    1.055
peak=   -3.947 closest distance to " O   HOH Z 203 " =    1.199
peak=   -3.943 closest distance to " O   HOH Z 196 " =    1.419
peak=   -3.914 closest distance to " O   HOH Z 411 " =    5.247
peak=   -3.892 closest distance to " OD2 ASP A 171 " =    1.962
peak=   -3.869 closest distance to " CG1 VAL A 296 " =    0.962
peak=   -3.828 closest distance to " N   SER A 134 " =    1.105
peak=   -3.783 closest distance to " O   HOH Z 155 " =    1.694
peak=   -3.781 closest distance to " O   HOH Z  64 " =    2.424
peak=   -3.778 closest distance to " O   HOH Z 174 " =    1.469
peak=   -3.769 closest distance to " CA  GLY A 241 " =    2.363
peak=   -3.769 closest distance to " CD  ARG A 269 " =    2.567
peak=   -3.761 closest distance to " CA  ASP A  65 " =    1.118
peak=   -3.756 closest distance to " O   HOH Z 423 " =    3.072
peak=   -3.754 closest distance to " CA  PRO A 280 " =    0.934
peak=   -3.740 closest distance to " O   HOH Z  52 " =    2.020
peak=   -3.737 closest distance to " CD2 PHE A  61 " =    2.180
peak=   -3.727 closest distance to " O   HOH Z 361 " =    4.029
peak=   -3.696 closest distance to " O   VAL A 174 " =    2.187
peak=   -3.687 closest distance to " O   HOH Z 192 " =    1.954
peak=   -3.679 closest distance to " CD  GLN A  58 " =    0.805
peak=   -3.668 closest distance to " O   HOH Z 136 " =    1.447
peak=   -3.660 closest distance to " O   HOH Z 269 " =    1.094
peak=   -3.646 closest distance to " O   HOH Z  65 " =    1.571
peak=   -3.641 closest distance to " O   HOH Z 265 " =    1.415
peak=   -3.641 closest distance to " O   HOH Z 250 " =    1.793
peak=   -3.634 closest distance to " CE2 PHE A  61 " =    2.634
peak=   -3.626 closest distance to " CG2 ILE A  49 " =    2.856
peak=   -3.626 closest distance to " O   SER A   3 " =    0.881
peak=   -3.623 closest distance to " OG1 THR A  82 " =    1.240
peak=   -3.620 closest distance to " CG1AVAL A 121 " =    1.234
peak=   -3.612 closest distance to " CD  GLN A  77 " =    0.943
peak=   -3.605 closest distance to " O   HOH Z 122 " =    1.430
peak=   -3.602 closest distance to " CG2 THR A 279 " =    1.849
peak=   -3.602 closest distance to " CD  ARG A  36 " =    0.965
peak=   -3.589 closest distance to " CG  ASN A 110 " =    0.947
peak=   -3.585 closest distance to " O   HOH Z  40 " =    2.804
peak=   -3.576 closest distance to " O   HOH Z  10 " =    1.470
peak=   -3.576 closest distance to " CG1BVAL A  72 " =    1.831
peak=   -3.575 closest distance to " CA  VAL A 197 " =    1.031
peak=   -3.572 closest distance to " O   HOH Z  54 " =    1.742
peak=   -3.569 closest distance to " CE3 TRP A 150 " =    2.101
peak=   -3.566 closest distance to " O   SER A  95 " =    1.748
peak=   -3.559 closest distance to " CE1 PHE A 218 " =    1.536
peak=   -3.556 closest distance to " O   HOH Z  17 " =    1.322
peak=   -3.556 closest distance to " NE  ARG A  36 " =    1.129
peak=   -3.555 closest distance to " O   HOH Z 388 " =    1.841
peak=   -3.549 closest distance to " O   HOH Z  19 " =    2.241
peak=   -3.549 closest distance to " CG1 VAL A 197 " =    2.492
peak=   -3.543 closest distance to " O   HOH Z 405 " =    1.741
peak=   -3.528 closest distance to " O   HOH Z 156 " =    3.175
peak=   -3.527 closest distance to " O   SER A 271 " =    2.252
peak=   -3.523 closest distance to " CG  GLN A  11 " =    1.198
peak=   -3.519 closest distance to " O   HOH Z 340 " =    1.460
peak=   -3.513 closest distance to " OG  SER A  87 " =    1.834
peak=   -3.512 closest distance to " CD  LYS A 289 " =    2.283
peak=   -3.502 closest distance to " CA  TRP A 274 " =    0.964
peak=   -3.483 closest distance to " O   HOH Z 203 " =    0.994
peak=   -3.474 closest distance to " CB  ALA A   9 " =    2.448
peak=   -3.473 closest distance to " O   HOH Z 137 " =    1.407
peak=   -3.464 closest distance to " CD  GLU A 236 " =    1.183
peak=   -3.461 closest distance to " CA  SER A 276 " =    1.345
peak=   -3.455 closest distance to " O   HOH Z 207 " =    1.134
peak=   -3.450 closest distance to " C   VAL A 265 " =    0.973
peak=   -3.438 closest distance to " N   VAL A  72 " =    0.886
peak=   -3.436 closest distance to " ND2 ASN A  60 " =    1.503
peak=   -3.436 closest distance to " N   ALA A 295 " =    0.884
peak=   -3.433 closest distance to " O   HOH Z  30 " =    1.478
peak=   -3.430 closest distance to " OG  SER A  32 " =    1.276
peak=   -3.425 closest distance to " O   HOH Z 109 " =    3.969
peak=   -3.424 closest distance to " CG  GLN A 103 " =    2.228
peak=   -3.419 closest distance to " NE2 GLN A 194 " =    2.394
peak=   -3.419 closest distance to " O   HOH Z 278 " =    1.207
peak=   -3.418 closest distance to " CB  ALA A 248 " =    2.290
peak=   -3.416 closest distance to " OD1 ASN A 148 " =    1.174
peak=   -3.415 closest distance to " CD2 LEU A 228 " =    2.643
peak=   -3.414 closest distance to " CD2 HIS A 115 " =    1.061
peak=   -3.413 closest distance to " O   HOH Z 384 " =    1.501
peak=   -3.408 closest distance to " CA  LEU A 143 " =    1.153
peak=   -3.401 closest distance to " O   HOH Z 352 " =    1.782
peak=   -3.400 closest distance to " O   HOH Z 134 " =    2.964
peak=   -3.399 closest distance to " CG  GLN A  58 " =    1.671
peak=   -3.397 closest distance to " O   HOH Z  67 " =    1.579
peak=   -3.396 closest distance to " CZ  ARG A 259 " =    0.949
peak=   -3.387 closest distance to " CA  ALA A 114 " =    1.120
peak=   -3.387 closest distance to " N   ARG A 275 " =    1.304
peak=   -3.380 closest distance to " CE  LYS A  76 " =    0.885
peak=   -3.376 closest distance to " O   HOH Z 342 " =    0.909
peak=   -3.375 closest distance to " CE  MET A 105 " =    2.354
peak=   -3.373 closest distance to " O   HOH Z 313 " =    1.303
peak=   -3.367 closest distance to " ND2 ASN A 110 " =    1.037
peak=   -3.366 closest distance to " O   HOH Z  38 " =    3.332
peak=   -3.366 closest distance to " CA  SER A  97 " =    1.117
peak=   -3.360 closest distance to " O   VAL A  72 " =    1.014
peak=   -3.358 closest distance to " C   LYS A 119 " =    1.151
peak=   -3.356 closest distance to " CA  ASP A 298 " =    1.124
peak=   -3.355 closest distance to " CD2 TYR A  15 " =    2.319
peak=   -3.348 closest distance to " O   HOH Z 184 " =    1.259
peak=   -3.348 closest distance to " O   CYS A 201 " =    1.261
peak=   -3.347 closest distance to " O   HOH Z 166 " =    1.428
peak=   -3.343 closest distance to " O   HOH Z 198 " =    2.024
peak=   -3.342 closest distance to " O   ASP A 298 " =    1.762
peak=   -3.331 closest distance to " CG2 ILE A 120 " =    1.161
peak=   -3.331 closest distance to " O   HOH Z 198 " =    2.075
peak=   -3.330 closest distance to " O   HOH Z  60 " =    1.860
peak=   -3.326 closest distance to " OE1 GLN A  88 " =    1.213
peak=   -3.324 closest distance to " O   HOH Z 215 " =    1.036
peak=   -3.316 closest distance to " OD2 ASP A 298 " =    1.013
peak=   -3.311 closest distance to " CD1 LEU A  25 " =    0.925
peak=   -3.307 closest distance to " O   HOH Z 422 " =    1.547
peak=   -3.306 closest distance to " OG BSER A 134 " =    1.425
peak=   -3.295 closest distance to " CB  ARG A 159 " =    2.112
peak=   -3.292 closest distance to " O   HOH Z 222 " =    1.025
peak=   -3.291 closest distance to " NZ  LYS A 289 " =    1.255
peak=   -3.289 closest distance to " CA  GLY A 229 " =    2.489
peak=   -3.287 closest distance to " O   HOH Z 418 " =    1.486
peak=   -3.287 closest distance to " CA  GLY A 241 " =    3.303
peak=   -3.286 closest distance to " O   HOH Z 124 " =    1.579
peak=   -3.285 closest distance to " O   HOH Z  66 " =    1.073
peak=   -3.282 closest distance to " O   HOH Z  60 " =    1.759
peak=   -3.281 closest distance to " O   HOH Z 150 " =    0.961
peak=   -3.279 closest distance to " O   HOH Z 351 " =    1.748
peak=   -3.274 closest distance to " C   SER A  28 " =    0.991
peak=   -3.274 closest distance to " O   HOH Z 253 " =    1.537
peak=   -3.268 closest distance to " O   HOH Z 166 " =    1.419
peak=   -3.258 closest distance to " O   HOH Z 428 " =    1.305
peak=   -3.252 closest distance to " CB  ASN A  45 " =    2.166
peak=   -3.251 closest distance to " O   VAL A 125 " =    2.143
peak=   -3.249 closest distance to " OE1 GLU A  44 " =    0.954
peak=   -3.249 closest distance to " CA  ASN A 127 " =    0.983
peak=   -3.248 closest distance to " CZ  TYR A 169 " =    1.496
peak=   -3.241 closest distance to " O   HOH Z  94 " =    3.999
peak=   -3.240 closest distance to " CG2 THR A 182 " =    2.270
peak=   -3.239 closest distance to " OG  SER A  97 " =    2.421
peak=   -3.238 closest distance to " O   ALA A  43 " =    1.938
peak=   -3.236 closest distance to " CE  LYS A 289 " =    2.514
peak=   -3.235 closest distance to " CE  MET A  93 " =    1.855
peak=   -3.233 closest distance to " CZ2 TRP A 274 " =    1.121
peak=   -3.231 closest distance to " CG  GLU A  53 " =    1.444
peak=   -3.230 closest distance to " O   HOH Z 221 " =    0.825
peak=   -3.225 closest distance to " O   HOH Z 407 " =    3.121
peak=   -3.223 closest distance to " O   HOH Z 387 " =    2.791
peak=   -3.217 closest distance to " O   HOH Z 135 " =    1.447
peak=   -3.217 closest distance to " O   HOH Z 257 " =    1.365
peak=   -3.214 closest distance to " C   THR A 264 " =    1.444
peak=   -3.212 closest distance to " CD  GLU A 128 " =    2.010
peak=   -3.211 closest distance to " O   HOH Z 140 " =    1.759
peak=   -3.209 closest distance to " CD2 LEU A 237 " =    2.321
peak=   -3.205 closest distance to " NH1 ARG A 219 " =    1.967
peak=   -3.205 closest distance to " O   HOH Z 151 " =    1.153
peak=   -3.201 closest distance to " CG  ARG A 259 " =    2.455
peak=   -3.194 closest distance to " O   HOH Z 368 " =    2.093
peak=   -3.194 closest distance to " O   HOH Z 135 " =    2.848
peak=   -3.186 closest distance to " O   HOH Z 165 " =    1.771
peak=   -3.186 closest distance to " O   HOH Z 394 " =    1.776
peak=   -3.181 closest distance to " O   THR A 251 " =    1.721
peak=   -3.179 closest distance to " OD1 ASN A  39 " =    0.882
peak=   -3.176 closest distance to " O   HOH Z  16 " =    1.639
peak=   -3.175 closest distance to " O   HOH Z  55 " =    1.519
peak=   -3.174 closest distance to " NH1 ARG A 195 " =    0.960
peak=   -3.173 closest distance to " CZ  ARG A 156 " =    1.595
peak=   -3.172 closest distance to " CD1 LEU A   5 " =    2.168
peak=   -3.171 closest distance to " CZ3 TRP A  70 " =    1.327
peak=   -3.171 closest distance to " CB  ALA A 131 " =    2.435
peak=   -3.168 closest distance to " CD2 TYR A 293 " =    1.837
peak=   -3.164 closest distance to " O   HOH Z 191 " =    4.303
peak=   -3.163 closest distance to " SD  MET A 105 " =    2.287
peak=   -3.162 closest distance to " O   HOH Z 118 " =    4.850
peak=   -3.161 closest distance to " OG  SER A 288 " =    1.368
peak=   -3.153 closest distance to " NH2 ARG A  36 " =    1.134
peak=   -3.145 closest distance to " O   HOH Z 219 " =    4.450
peak=   -3.144 closest distance to " N   VAL A 230 " =    0.965
peak=   -3.132 closest distance to " CG  ASP A 286 " =    1.401
peak=   -3.130 closest distance to " CD1 LEU A  25 " =    2.530
peak=   -3.124 closest distance to " NE  ARG A 139 " =    1.122
peak=   -3.121 closest distance to " CB  LYS A  76 " =    1.838
peak=   -3.120 closest distance to " O   VAL A 121 " =    0.917
peak=   -3.114 closest distance to " CG  LEU A  83 " =    2.396
peak=   -3.111 closest distance to " OD1 ASP A 231 " =    0.791
peak=   -3.110 closest distance to " CG  GLN A  55 " =    0.995
peak=   -3.110 closest distance to " O   HOH Z 150 " =    1.956
peak=   -3.106 closest distance to " OD1 ASP A 107 " =    0.931
peak=   -3.104 closest distance to " CD2 TYR A  30 " =    2.473
peak=   -3.100 closest distance to " CZ  PHE A  38 " =    2.478
peak=   -3.082 closest distance to " CB  HIS A  86 " =    2.213
peak=   -3.079 closest distance to " CG1 VAL A 189 " =    2.576
peak=   -3.072 closest distance to " O   HOH Z 267 " =    2.106
peak=   -3.065 closest distance to " OG BSER A  99 " =    1.362
peak=   -3.029 closest distance to " O   TYR A  15 " =    1.896
peak=   -3.015 closest distance to " OXT GLY A 302 " =    2.977

================= 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    :  0.5225 0.5163   6.316408e+00   6.308483e+00
   1_bss:  0.5168 0.5120   6.312725e+00   6.307393e+00
   1_xyz:  0.4671 0.4838   6.270287e+00   6.283638e+00
   1_adp:  0.4263 0.4836   6.230005e+00   6.282492e+00
   1_occ:  0.4256 0.4842   6.229544e+00   6.282992e+00
   2_bss:  0.4234 0.4791   6.231358e+00   6.283494e+00
   2_xyz:  0.3766 0.4526   6.154962e+00   6.249167e+00
   2_adp:  0.3725 0.4422   6.147033e+00   6.233767e+00
   2_occ:  0.3724 0.4424   6.146613e+00   6.233727e+00
   3_bss:  0.3727 0.4427   6.149481e+00   6.234322e+00
   3_xyz:  0.3028 0.3687   5.985877e+00   6.117880e+00
   3_adp:  0.2765 0.3490   5.926048e+00   6.081103e+00
   3_occ:  0.2761 0.3491   5.925289e+00   6.080718e+00
   4_bss:  0.2754 0.3480   5.924012e+00   6.079902e+00
   4_xyz:  0.2085 0.2602   5.672019e+00   5.857627e+00
   4_adp:  0.1857 0.2411   5.581227e+00   5.787027e+00
   4_occ:  0.1855 0.2414   5.580921e+00   5.787042e+00
   5_bss:  0.1848 0.2413   5.578806e+00   5.785536e+00
   5_xyz:  0.1621 0.2164   5.472147e+00   5.687565e+00
   5_adp:  0.1548 0.2115   5.438312e+00   5.658848e+00
   5_occ:  0.1547 0.2116   5.437946e+00   5.658633e+00
   5_bss:  0.1551 0.2123   5.441196e+00   5.661296e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   4.967  10.482  10.125   0.000   0.000   0.000
   1_xyz:  0.300  20.000   4.967  10.482  10.125   0.000   0.000   0.000
   1_adp:  0.300  20.000   4.967  10.482  10.125   0.000   0.000   0.000
   1_occ:  0.300  20.000   4.967  10.482  10.125   0.000   0.000   0.000
   2_bss:  0.305  40.855   1.421   5.554   5.424   0.000   0.000   0.000
   2_xyz:  0.305  40.855   1.421   5.554   5.424   0.000   0.000   0.000
   2_adp:  0.305  40.855   1.421   5.554   5.424   0.000   0.000   0.000
   2_occ:  0.305  40.855   1.421   5.554   5.424   0.000   0.000   0.000
   3_bss:  0.294  40.856   0.935   3.996   3.743   0.000   0.000   0.000
   3_xyz:  0.294  40.856   0.935   3.996   3.743   0.000   0.000   0.000
   3_adp:  0.294  40.856   0.935   3.996   3.743   0.000   0.000   0.000
   3_occ:  0.294  40.856   0.935   3.996   3.743   0.000   0.000   0.000
   4_bss:  0.289  40.856  -0.201   2.246   2.141   0.000   0.000   0.000
   4_xyz:  0.289  40.856  -0.201   2.246   2.141   0.000   0.000   0.000
   4_adp:  0.289  40.856  -0.201   2.246   2.141   0.000   0.000   0.000
   4_occ:  0.289  40.856  -0.201   2.246   2.141   0.000   0.000   0.000
   5_bss:  0.329  73.169  -0.798   0.920   1.532   0.000   0.000   0.000
   5_xyz:  0.329  73.169  -0.798   0.920   1.532   0.000   0.000   0.000
   5_adp:  0.329  73.169  -0.798   0.920   1.532   0.000   0.000   0.000
   5_occ:  0.329  73.169  -0.798   0.920   1.532   0.000   0.000   0.000
   5_bss:  0.338  83.431  -1.287   0.214   1.073   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.297 0.3122  0.3666    86640.139
   1_bss:  65.845 0.3175  0.4738    86408.743
   1_xyz:  59.072 0.4045  0.5955    72603.922
   1_adp:  59.636 0.3969  0.6672    73371.074
   1_occ:  59.649 0.3967  0.6660    73565.408
   2_bss:  59.464 0.3991  0.5861    73453.981
   2_xyz:  53.854 0.4707  0.6969    62876.787
   2_adp:  51.306 0.5036  0.7405    58786.272
   2_occ:  51.294 0.5037  0.7402    58688.617
   3_bss:  51.335 0.5033  0.7104    58914.054
   3_xyz:  40.291 0.6388  0.8833    38950.691
   3_adp:  37.494 0.6723  0.9037    34464.060
   3_occ:  37.478 0.6724  0.9034    34387.239
   4_bss:  37.323 0.6742  0.8603    34114.042
   4_xyz:  26.875 0.7907  0.9601    18303.045
   4_adp:  24.304 0.8182  0.9661    15486.799
   4_occ:  24.300 0.8182  0.9660    15478.332
   5_bss:  24.209 0.8190  0.9389    15362.971
   5_xyz:  21.132 0.8506  0.9576    12266.997
   5_adp:  20.269 0.8593  0.9536    11600.711
   5_occ:  20.262 0.8594  0.9537    11601.519
   5_bss:  20.322 0.8590  0.9482    11706.787
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4594e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4594e+01
   1_xyz:   1.752  0.014  0.108 18.504  0.007  4.109   1.5272e-01
   1_adp:   1.752  0.014  0.108 18.504  0.007  4.109   1.5272e-01
   1_occ:   1.752  0.014  0.108 18.504  0.007  4.109   1.5272e-01
   2_bss:   1.752  0.014  0.108 18.504  0.007  4.109   1.5272e-01
   2_xyz:   1.385  0.010  0.090 17.227  0.005  4.106   1.1052e-01
   2_adp:   1.385  0.010  0.090 17.227  0.005  4.106   1.1052e-01
   2_occ:   1.385  0.010  0.090 17.227  0.005  4.106   1.1052e-01
   3_bss:   1.385  0.010  0.090 17.227  0.005  4.106   1.1052e-01
   3_xyz:   1.437  0.012  0.100 16.611  0.005  4.111   1.2413e-01
   3_adp:   1.437  0.012  0.100 16.611  0.005  4.111   1.2413e-01
   3_occ:   1.437  0.012  0.100 16.611  0.005  4.111   1.2413e-01
   4_bss:   1.437  0.012  0.100 16.611  0.005  4.111   1.2413e-01
   4_xyz:   1.289  0.012  0.090 16.112  0.005  4.116   1.0695e-01
   4_adp:   1.289  0.012  0.090 16.112  0.005  4.116   1.0695e-01
   4_occ:   1.289  0.012  0.090 16.112  0.005  4.116   1.0695e-01
   5_bss:   1.289  0.012  0.090 16.112  0.005  4.116   1.0695e-01
   5_xyz:   1.023  0.008  0.075 15.208  0.004  4.128   6.5450e-02
   5_adp:   1.023  0.008  0.075 15.208  0.004  4.128   6.5450e-02
   5_occ:   1.023  0.008  0.075 15.208  0.004  4.128   6.5450e-02
   5_bss:   1.023  0.008  0.075 15.208  0.004  4.128   6.5450e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0763e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0763e+00
   1_xyz:  14.566  0.160  0.455 87.902  0.057  2.192   1.0459e-01
   1_adp:  14.566  0.160  0.455 87.902  0.057  2.192   1.0459e-01
   1_occ:  14.566  0.160  0.455 87.902  0.057  2.192   1.0459e-01
   2_bss:  14.566  0.160  0.455 87.902  0.057  2.192   1.0459e-01
   2_xyz:   8.944  0.066  0.312 87.979  0.027  2.124   6.5825e-02
   2_adp:   8.944  0.066  0.312 87.979  0.027  2.124   6.5825e-02
   2_occ:   8.944  0.066  0.312 87.979  0.027  2.124   6.5825e-02
   3_bss:   8.944  0.066  0.312 87.979  0.027  2.124   6.5825e-02
   3_xyz:   9.870  0.118  0.336 87.605  0.024  2.020   1.0947e-01
   3_adp:   9.870  0.118  0.336 87.605  0.024  2.020   1.0947e-01
   3_occ:   9.870  0.118  0.336 87.605  0.024  2.020   1.0947e-01
   4_bss:   9.870  0.118  0.336 87.605  0.024  2.020   1.0947e-01
   4_xyz:   7.597  0.069  0.259 85.403  0.043  2.106   9.7568e-02
   4_adp:   7.597  0.069  0.259 85.403  0.043  2.106   9.7568e-02
   4_occ:   7.597  0.069  0.259 85.403  0.043  2.106   9.7568e-02
   5_bss:   7.597  0.069  0.259 85.403  0.043  2.106   9.7568e-02
   5_xyz:   6.839  0.040  0.238 84.080  0.044  2.317   5.3876e-02
   5_adp:   6.839  0.040  0.238 84.080  0.044  2.317   5.3876e-02
   5_occ:   6.839  0.040  0.238 84.080  0.044  2.317   5.3876e-02
   5_bss:   6.839  0.040  0.238 84.080  0.044  2.317   5.3876e-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: 125.05   0.00  20.13  92.52   0.00  18.32 125.05   0.00  30.03
   1_occ: 125.05   0.00  20.13  92.52   0.00  18.32 125.05   0.00  30.03
   2_bss: 125.05   0.00  20.13  92.52   0.00  18.32 125.05   0.00  30.03
   2_xyz: 125.05   0.00  20.13  92.52   0.00  18.32 125.05   0.00  30.03
   2_adp: 126.81   0.00  16.96  80.14   0.00  15.11 126.81   0.00  27.04
   2_occ: 126.81   0.00  16.96  80.14   0.00  15.11 126.81   0.00  27.04
   3_bss: 126.81   0.00  16.96  80.14   0.00  15.11 126.81   0.00  27.04
   3_xyz: 126.81   0.00  16.96  80.14   0.00  15.11 126.81   0.00  27.04
   3_adp: 112.28   0.00  17.00  81.19   0.00  13.63 112.28   0.00  35.35
   3_occ: 112.28   0.00  17.00  81.19   0.00  13.63 112.28   0.00  35.35
   4_bss: 112.28   0.00  17.00  81.19   0.00  13.63 112.28   0.00  35.35
   4_xyz: 112.28   0.00  17.00  81.19   0.00  13.63 112.28   0.00  35.35
   4_adp:  98.04   0.00  17.07  93.49   0.00  12.29  98.04   1.12  43.11
   4_occ:  98.04   0.00  17.07  93.49   0.00  12.29  98.04   1.12  43.11
   5_bss:  98.04   0.00  17.07  93.49   0.00  12.29  98.04   1.12  43.11
   5_xyz:  98.04   0.00  17.07  93.49   0.00  12.29  98.04   1.12  43.11
   5_adp: 102.12   0.00  17.39 102.12   0.00  11.90 100.99   1.75  47.34
   5_occ: 102.12   0.00  17.39 102.12   0.00  11.90 100.99   1.75  47.34
   5_bss: 102.50   0.39  17.78 102.50   0.39  12.28 101.37   2.13  47.72
------------------------------------------------------------------------
 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:    1.254    0.004    0.408
   1_adp:    1.254    0.004    0.408
   1_occ:    1.254    0.004    0.408
   2_bss:    1.254    0.004    0.408
   2_xyz:    1.768    0.037    0.578
   2_adp:    1.768    0.037    0.578
   2_occ:    1.768    0.037    0.578
   3_bss:    1.768    0.037    0.578
   3_xyz:    1.869    0.062    0.773
   3_adp:    1.869    0.062    0.773
   3_occ:    1.869    0.062    0.773
   4_bss:    1.869    0.062    0.773
   4_xyz:    2.032    0.103    0.931
   4_adp:    2.032    0.103    0.931
   4_occ:    2.032    0.103    0.931
   5_bss:    2.032    0.103    0.931
   5_xyz:    2.189    0.088    0.969
   5_adp:    2.189    0.088    0.969
   5_occ:    2.189    0.088    0.969
   5_bss:    2.189    0.088    0.969
------------------------------------------------------------------------

CPU time actual refinement: 347.55


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/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_604/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_604/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 347.38 
  Macro-tasks:
    bulk solvent and scale       = 43.40  
    individual site refinement   = 151.82 
    weights calculation          = 32.10  
    collect and process          = 6.32   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 233.73 
  Micro-tasks:
    mask                            = 2.78   
    f_calc                          = 110.47 
    alpha_beta                      = 8.71   
    target                          = 1.22   
    gradients_wrt_atomic_parameters = 115.92 
    fmodel                         = 7.10   
    r_factors                      = 0.22   
    phase_errors                   = 10.29  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 256.95 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.908 micro seconds
Total CPU time: 6.01 minutes
from_scatterers_fft:    613 calls, 110.15 s
gradients_fft:          559 calls, 104.50 s

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

# Date 2008-01-16 Time 01:58:27 PST -0800 (1200477507.20 s)
Start R-work = 0.5225, R-free = 0.5163 (no bulk solvent and anisotropic scale)
Final R-work = 0.1704, R-free = 0.2269 (no bulk solvent and anisotropic scale)

Start R-work = 0.5168, R-free = 0.5120
Final R-work = 0.1551, R-free = 0.2123