# Date 2008-01-16 Time 02:49:42 PST -0800 (1200480582.22 s)
#phil __OFF__

Command line arguments: "../989.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 5916
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 989

-------------------------------------------------------------------------------
  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: (71.3037, 45.9914, 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: 3.29, per 1000 atoms: 1.17


================================== 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: (71.3037, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 1.96413
Completeness in resolution range: 0.916573
Completeness with d_max=infinity: 0.913964

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2591
                             d_min =   1.9641

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: (71.3037, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 1.96413
Completeness in resolution range: 0.916573
Completeness with d_max=infinity: 0.913964

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2596 -  4.2049 [2240/2266]  2017   223  10.0%
  bin  2:  4.2049 -  3.3491 [2167/2187]  1953   214   9.9%
  bin  3:  3.3491 -  2.9292 [2116/2135]  1902   214  10.1%
  bin  4:  2.9292 -  2.6629 [2116/2146]  1895   221  10.4%
  bin  5:  2.6629 -  2.4729 [2107/2126]  1901   206   9.8%
  bin  6:  2.4729 -  2.3276 [2072/2097]  1865   207  10.0%
  bin  7:  2.3276 -  2.2114 [2091/2119]  1883   208   9.9%
  bin  8:  2.2114 -  2.1154 [2066/2102]  1856   210  10.2%
  bin  9:  2.1154 -  2.0342 [2012/2094]  1819   193   9.6%
  bin 10:  2.0342 -  1.9641 [ 602/2100]   539    63  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 36
        2.42 -     3.04: 2203
        3.04 -     3.66: 4662
        3.66 -     4.28: 8957
        4.28 -     4.90: 12209
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.972 3.040 -x,y-1/2,-z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  2.019 3.120 x,y-1,z
  ... (remaining 28062 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_989/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/model_refine_001.geo

CPU time processing inputs: 9.12


============================ 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 = 71.30375 45.9914 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: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5190   r_free= 0.5129   ksol= 0.00   Bsol= 0.00   scale= 0.756    |
|                                                                             |
| 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:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.316434                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2596 -  4.6909 0.99   1455  163 0.4461 0.4217      6.6792      6.6654|
|  2:  4.6909 -  3.7414 0.99   1399  154 0.4664 0.4672      6.8954      6.8894|
|  3:  3.7414 -  3.2737 0.99   1376  154 0.4944 0.4546      6.7166      6.6892|
|  4:  3.2737 -  2.9768 0.99   1380  153 0.5249 0.4988      6.5602      6.5181|
|  5:  2.9768 -  2.7648 0.99   1346  150 0.5506 0.5483      6.3856      6.4018|
|  6:  2.7648 -  2.6027 0.99   1369  150 0.5489 0.5502      6.2911      6.2306|
|  7:  2.6027 -  2.4729 0.99   1343  154 0.5547 0.4990      6.2474      6.1831|
|  8:  2.4729 -  2.3657 0.98   1327  148 0.5619 0.5778      6.1828      6.1636|
|  9:  2.3657 -  2.2749 0.98   1338  145 0.5419 0.5484      6.1398      6.2216|
| 10:  2.2749 -  2.1966 1.00   1349  156 0.5346 0.5679      6.0715      6.0724|
| 11:  2.1966 -  2.1281 0.98   1314  143 0.5288 0.5521      6.0289      6.0557|
| 12:  2.1281 -  2.0674 0.98   1334  143 0.5572 0.5536      5.9327      5.9357|
| 13:  2.0674 -  2.0131 0.79   1058  118 0.5518 0.5497      5.8966       5.797|
| 14:  2.0131 -  1.9641 0.18    242   28 0.5394 0.4525      5.8512       5.891|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2596 -  4.6909  1455   163  0.65  38.78   0.76     0.70      90096.83|
|  2:  4.6909 -  3.7414  1399   154  0.64  40.20   0.82     0.72     136310.31|
|  3:  3.7414 -  3.2737  1376   154  0.50  52.23   0.80     0.64     145048.45|
|  4:  3.2737 -  2.9768  1380   153  0.39  60.79   0.73     0.50     128976.91|
|  5:  2.9768 -  2.7648  1346   150  0.30  67.32   0.69     0.39      99229.27|
|  6:  2.7648 -  2.6027  1369   150  0.27  69.82   0.68     0.33      83791.00|
|  7:  2.6027 -  2.4729  1343   154  0.23  72.63   0.71     0.28      75258.07|
|  8:  2.4729 -  2.3657  1327   148  0.16  77.85   0.70     0.20      70385.87|
|  9:  2.3657 -  2.2749  1338   145  0.09  83.46   0.71     0.11      68958.74|
| 10:  2.2749 -  2.1966  1349   156  0.06  85.73   0.72     0.07      61453.57|
| 11:  2.1966 -  2.1281  1314   143  0.08  83.80   0.75     0.11      57356.97|
| 12:  2.1281 -  2.0674  1334   143  0.16  78.02   0.70     0.22      48907.07|
| 13:  2.0674 -  2.0131  1058   118  0.23  72.81   0.69     0.31      41287.17|
| 14:  2.0131 -  1.9641   242    28  0.34  64.59   0.75     0.39      30452.36|
|alpha:            min =        0.07 max =            0.72 mean =         0.36|
|beta:             min =    30452.36 max =       145048.45 mean =     85589.22|
|figures of merit: min =        0.00 max =            1.00 mean =         0.30|
|phase err.(work): min =        0.00 max =           90.00 mean =        67.48|
|phase err.(test): min =        0.00 max =           89.95 mean =        67.61|
|-----------------------------------------------------------------------------|

============================== 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 = 28.161758             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.269   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.470097              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.088   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       33 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      169 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      691 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1506 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2618 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3901 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5025 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6509 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7657 |
|-----------------------------------------------------------------------------|
|-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 |       54.058 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  1.196 |       1.995 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    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 = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5221   r_free= 0.5149   ksol= 0.00   Bsol= 0.00   scale= 0.729    |
|                                                                             |
| 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:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.316791                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5114   r_free= 0.5034   ksol= 0.33   Bsol= 8.86   scale= 0.934    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.51,7.25,10.05,0.00,0.00,0.00); trace/3= 7.94                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.313514                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.135804             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.802   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.003264              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.928   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5114      final r-factor (work) = 0.4521          |
| start r-factor (free) = 0.5034      final r-factor (free) = 0.4812          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 127.0397 = 23.14 * 0.50 * 6.3090 + 1.00 * 54.0582                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.6480 = 23.14 * 0.50 * 6.2649 + 1.00 * 0.1765                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4521      final r-factor (work) = 0.4173          |
| start r-factor (free) = 0.4812      final r-factor (free) = 0.4797          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.5647 = 2.00 * 1.00 * 6.2649 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.4890 = 2.00 * 1.00 * 6.2230 + 1.00 * 0.0227                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.93   18.42    None  None   None       |
|    all(noH): 2823   0      0.00    85.93   18.42    None  None   None       |
|    Sol.    : 438    0      0.00    85.93   25.52    None  None   None       |
|    Mac.    : 2385   0      0.00    84.00   17.12    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.593:  746   |   5:    42.965 -  51.557:   97        |
|      1:     8.593 -  17.186:  782   |   6:    51.557 -  60.150:   37        |
|      2:    17.186 -  25.779:  605   |   7:    60.150 -  68.743:   23        |
|      3:    25.779 -  34.372:  315   |   8:    68.743 -  77.336:   11        |
|      4:    34.372 -  42.965:  200   |   9:    77.336 -  85.929:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4173 r_free = 0.4797             target_work(ml) = 6.219         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4169 r_free = 0.4795             target_work(ml) = 6.218         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4169   r_free= 0.4795   ksol= 0.33   Bsol= 8.86   scale= 1.121    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.51,7.25,10.05,0.00,0.00,0.00); trace/3= 7.94                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.218084                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4152   r_free= 0.4768   ksol= 0.36   Bsol= 60.06   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.55,3.77,6.09,0.00,0.00,0.00); trace/3= 4.47                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.220453                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.082934             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.167  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.836751              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 132.609  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4152      final r-factor (work) = 0.3489          |
| start r-factor (free) = 0.4768      final r-factor (free) = 0.4249          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 65.7542 = 21.08 * 0.50 * 6.2209 + 1.00 * 0.1765                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 65.0995 = 21.08 * 0.50 * 6.1612 + 1.00 * 0.1518                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3489      final r-factor (work) = 0.3289          |
| start r-factor (free) = 0.4249      final r-factor (free) = 0.4134          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1786 = 0.84 * 1.00 * 6.1612 + 1.00 * 0.0233                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1076 = 0.84 * 1.00 * 6.0714 + 1.00 * 0.0274                               |
|-----------------------------------------------------------------------------|
| number of iterations = 12      |    number of function evaluations = 19     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    200.78  18.35    None  None   None       |
|    all(noH): 2823   0      0.00    200.78  18.35    None  None   None       |
|    Sol.    : 438    0      0.00    84.08   29.98    None  None   None       |
|    Mac.    : 2385   0      0.00    200.78  16.21    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 -  20.078: 1761   |   5:   100.392 - 120.470:    0        |
|      1:    20.078 -  40.157:  864   |   6:   120.470 - 140.548:    0        |
|      2:    40.157 -  60.235:  169   |   7:   140.548 - 160.627:    0        |
|      3:    60.235 -  80.313:   27   |   8:   160.627 - 180.705:    0        |
|      4:    80.313 - 100.392:    1   |   9:   180.705 - 200.783:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3289 r_free = 0.4134             target_work(ml) = 6.059         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3287 r_free = 0.4130             target_work(ml) = 6.059         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3287   r_free= 0.4130   ksol= 0.36   Bsol= 60.06   scale= 1.093   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.55,3.77,6.09,0.00,0.00,0.00); trace/3= 4.47                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.058685                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3273   r_free= 0.4104   ksol= 0.35   Bsol= 60.06   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.32,1.07,3.43,0.00,0.00,0.00); trace/3= 1.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.058548                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.835486              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.433   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.855119              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 111.979  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3273      final r-factor (work) = 0.2685          |
| start r-factor (free) = 0.4104      final r-factor (free) = 0.3454          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.0070 = 9.84 * 0.50 * 6.0709 + 1.00 * 0.1519                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.5825 = 9.84 * 0.50 * 5.9961 + 1.00 * 0.0950                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2685      final r-factor (work) = 0.2351          |
| start r-factor (free) = 0.3454      final r-factor (free) = 0.3203          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1549 = 1.86 * 1.00 * 5.9961 + 1.00 * 0.0313                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8840 = 1.86 * 1.00 * 5.8559 + 1.00 * 0.0206                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.52  18.59    None  None   None       |
|    all(noH): 2823   0      0.00    112.52  18.59    None  None   None       |
|    Sol.    : 438    0      0.00    95.45   42.27    None  None   None       |
|    Mac.    : 2385   0      0.00    112.52  14.25    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 -  11.252: 1205   |   5:    56.262 -  67.514:   77        |
|      1:    11.252 -  22.505:  821   |   6:    67.514 -  78.767:   40        |
|      2:    22.505 -  33.757:  365   |   7:    78.767 -  90.019:   12        |
|      3:    33.757 -  45.010:  175   |   8:    90.019 - 101.271:    4        |
|      4:    45.010 -  56.262:  122   |   9:   101.271 - 112.524:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2351 r_free = 0.3203             target_work(ml) = 5.820         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2349 r_free = 0.3200             target_work(ml) = 5.819         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2349   r_free= 0.3200   ksol= 0.35   Bsol= 60.06   scale= 1.051   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.32,1.07,3.43,0.00,0.00,0.00); trace/3= 1.94                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.818828                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2349   r_free= 0.3202   ksol= 0.32   Bsol= 65.32   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,-0.12,2.04,-0.00,0.00,0.00); trace/3= 0.75                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.818271                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.969606              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.651  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.447358              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.606  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2349      final r-factor (work) = 0.1926          |
| start r-factor (free) = 0.3202      final r-factor (free) = 0.2650          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.5776 = 5.97 * 0.50 * 5.8572 + 1.00 * 0.0950                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.2350 = 5.97 * 0.50 * 5.7488 + 1.00 * 0.0759                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1926      final r-factor (work) = 0.1763          |
| start r-factor (free) = 0.2650      final r-factor (free) = 0.2386          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5922 = 0.45 * 1.00 * 5.7488 + 1.00 * 0.0204                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5213 = 0.45 * 1.00 * 5.6072 + 1.00 * 0.0128                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.52   17.21    None  None   None       |
|    all(noH): 2823   0      0.00    93.52   17.21    None  None   None       |
|    Sol.    : 438    0      2.60    93.52   43.60    None  None   None       |
|    Mac.    : 2385   0      0.00    83.77   12.36    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 -   9.352: 1134   |   5:    46.758 -  56.110:  103        |
|      1:     9.352 -  18.703:  945   |   6:    56.110 -  65.462:   82        |
|      2:    18.703 -  28.055:  261   |   7:    65.462 -  74.813:   32        |
|      3:    28.055 -  37.407:  122   |   8:    74.813 -  84.165:   17        |
|      4:    37.407 -  46.758:  122   |   9:    84.165 -  93.517:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1763 r_free = 0.2386             target_work(ml) = 5.553         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1761 r_free = 0.2382             target_work(ml) = 5.552         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1761   r_free= 0.2382   ksol= 0.32   Bsol= 65.32   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,-0.12,2.04,-0.00,0.00,0.00); trace/3= 0.75                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.551926                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1760   r_free= 0.2374   ksol= 0.33   Bsol= 65.32   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,-1.00,1.34,-0.00,0.00,0.00); trace/3= -0.04                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.549301                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.233318              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 118.020  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.057577              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.179  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1760      final r-factor (work) = 0.1508          |
| start r-factor (free) = 0.2374      final r-factor (free) = 0.2051          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.1438 = 3.23 * 0.50 * 5.6090 + 1.00 * 0.0759                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.9427 = 3.23 * 0.50 * 5.4899 + 1.00 * 0.0674                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1508      final r-factor (work) = 0.1432          |
| start r-factor (free) = 0.2051      final r-factor (free) = 0.1992          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8187 = 1.06 * 1.00 * 5.4899 + 1.00 * 0.0127                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7110 = 1.06 * 1.00 * 5.3865 + 1.00 * 0.0143                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.53   17.37    None  None   None       |
|    all(noH): 2823   0      0.00    99.53   17.37    None  None   None       |
|    Sol.    : 438    0      4.88    99.53   46.92    None  None   None       |
|    Mac.    : 2385   0      0.00    93.39   11.95    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 -   9.954: 1316   |   5:    49.767 -  59.721:   87        |
|      1:     9.954 -  19.907:  853   |   6:    59.721 -  69.674:   76        |
|      2:    19.907 -  29.860:  199   |   7:    69.674 -  79.628:   40        |
|      3:    29.860 -  39.814:  119   |   8:    79.628 -  89.581:   26        |
|      4:    39.814 -  49.767:   98   |   9:    89.581 -  99.535:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1432 r_free = 0.1992             target_work(ml) = 5.369         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1431 r_free = 0.1992             target_work(ml) = 5.368         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1431   r_free= 0.1992   ksol= 0.33   Bsol= 65.32   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,-1.00,1.34,-0.00,0.00,0.00); trace/3= -0.04                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.368395                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2596 -  4.6909 0.99   1455  163 0.1012 0.1385      5.4351      5.6468|
|  2:  4.6909 -  3.7414 0.99   1399  154 0.0959 0.1315        5.55      5.7867|
|  3:  3.7414 -  3.2737 0.99   1376  154 0.1328 0.1900      5.6541      5.9772|
|  4:  3.2737 -  2.9768 0.99   1380  153 0.1649 0.2187      5.6891      5.8661|
|  5:  2.9768 -  2.7648 0.99   1346  150 0.1735 0.2344      5.5678      5.8152|
|  6:  2.7648 -  2.6027 0.99   1369  150 0.1698 0.2528      5.4643      5.6926|
|  7:  2.6027 -  2.4729 0.99   1343  154 0.1627 0.1975      5.3712      5.4964|
|  8:  2.4729 -  2.3657 0.98   1327  148 0.1638 0.2377      5.3357      5.5945|
|  9:  2.3657 -  2.2749 0.98   1338  145 0.1620 0.2243      5.2777      5.5062|
| 10:  2.2749 -  2.1966 1.00   1349  156 0.1524 0.2065        5.19      5.3869|
| 11:  2.1966 -  2.1281 0.98   1314  143 0.1499 0.2311      5.1559      5.5179|
| 12:  2.1281 -  2.0674 0.98   1334  143 0.1519 0.2379      5.0892      5.3514|
| 13:  2.0674 -  2.0131 0.79   1058  118 0.1408 0.1988      4.9857      5.1408|
| 14:  2.0131 -  1.9641 0.18    242   28 0.1241 0.2052      4.8379      5.2208|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2596 -  4.6909  1455   163  0.93  10.34   0.96     0.94       8646.79|
|  2:  4.6909 -  3.7414  1399   154  0.94   9.86   1.02     1.01      11858.72|
|  3:  3.7414 -  3.2737  1376   154  0.90  15.10   1.04     1.04      15151.07|
|  4:  3.2737 -  2.9768  1380   153  0.87  19.80   1.03     1.00      17434.77|
|  5:  2.9768 -  2.7648  1346   150  0.85  21.61   1.00     0.98      14357.57|
|  6:  2.7648 -  2.6027  1369   150  0.84  22.84   0.98     0.93      12132.35|
|  7:  2.6027 -  2.4729  1343   154  0.86  20.56   0.99     0.95       9726.95|
|  8:  2.4729 -  2.3657  1327   148  0.85  21.52   1.00     0.96       9225.00|
|  9:  2.3657 -  2.2749  1338   145  0.85  21.83   1.00     0.94       8400.29|
| 10:  2.2749 -  2.1966  1349   156  0.85  21.31   1.01     0.97       7380.93|
| 11:  2.1966 -  2.1281  1314   143  0.85  22.03   1.00     0.94       7181.47|
| 12:  2.1281 -  2.0674  1334   143  0.85  21.79   0.99     0.97       6337.12|
| 13:  2.0674 -  2.0131  1058   118  0.85  21.90   1.00     0.97       5343.94|
| 14:  2.0131 -  1.9641   242    28  0.90  16.89   0.99     0.96       3695.89|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     3695.89 max =        17434.77 mean =     10263.96|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.95 mean =        19.10|
|phase err.(test): min =        0.00 max =           89.87 mean =        18.26|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1435   r_free= 0.1994   ksol= 0.32   Bsol= 66.88   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.67,-1.18,1.10,-0.00,0.00,0.00); trace/3= -0.25                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.368180                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1435   r_free= 0.1994   ksol= 0.32   Bsol= 66.88   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.67,-1.18,1.10,-0.00,0.00,0.00); trace/3= -0.25                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.368180                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2596 -  4.6909 0.99   1455  163 0.1019 0.1377      5.4297      5.6388|
|  2:  4.6909 -  3.7414 0.99   1399  154 0.0972 0.1310       5.553      5.7873|
|  3:  3.7414 -  3.2737 0.99   1376  154 0.1330 0.1896      5.6557      5.9779|
|  4:  3.2737 -  2.9768 0.99   1380  153 0.1652 0.2187      5.6899      5.8653|
|  5:  2.9768 -  2.7648 0.99   1346  150 0.1736 0.2350      5.5686      5.8181|
|  6:  2.7648 -  2.6027 0.99   1369  150 0.1696 0.2525       5.464      5.6911|
|  7:  2.6027 -  2.4729 0.99   1343  154 0.1626 0.1975       5.371      5.4959|
|  8:  2.4729 -  2.3657 0.98   1327  148 0.1637 0.2375      5.3347      5.5934|
|  9:  2.3657 -  2.2749 0.98   1338  145 0.1619 0.2247      5.2768      5.5063|
| 10:  2.2749 -  2.1966 1.00   1349  156 0.1524 0.2066      5.1896      5.3865|
| 11:  2.1966 -  2.1281 0.98   1314  143 0.1499 0.2309      5.1555      5.5169|
| 12:  2.1281 -  2.0674 0.98   1334  143 0.1518 0.2379       5.089      5.3519|
| 13:  2.0674 -  2.0131 0.79   1058  118 0.1408 0.1988      4.9859      5.1412|
| 14:  2.0131 -  1.9641 0.18    242   28 0.1241 0.2052      4.8379      5.2206|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2596 -  4.6909  1455   163  0.93  10.18   0.96     0.93       8477.86|
|  2:  4.6909 -  3.7414  1399   154  0.94   9.81   1.02     1.01      11754.93|
|  3:  3.7414 -  3.2737  1376   154  0.90  15.07   1.04     1.04      15140.40|
|  4:  3.2737 -  2.9768  1380   153  0.87  19.79   1.02     0.99      17459.47|
|  5:  2.9768 -  2.7648  1346   150  0.85  21.64   0.99     0.97      14403.49|
|  6:  2.7648 -  2.6027  1369   150  0.84  22.84   0.98     0.92      12137.67|
|  7:  2.6027 -  2.4729  1343   154  0.86  20.54   0.99     0.94       9720.11|
|  8:  2.4729 -  2.3657  1327   148  0.85  21.49   0.99     0.95       9199.20|
|  9:  2.3657 -  2.2749  1338   145  0.85  21.81   0.99     0.93       8388.03|
| 10:  2.2749 -  2.1966  1349   156  0.85  21.29   1.00     0.96       7374.67|
| 11:  2.1966 -  2.1281  1314   143  0.85  22.01   0.99     0.93       7172.72|
| 12:  2.1281 -  2.0674  1334   143  0.85  21.78   0.98     0.96       6332.92|
| 13:  2.0674 -  2.0131  1058   118  0.85  21.90   0.99     0.96       5345.93|
| 14:  2.0131 -  1.9641   242    28  0.90  16.90   0.97     0.94       3697.75|
|alpha:            min =        0.92 max =            1.04 mean =         0.96|
|beta:             min =     3697.75 max =        17459.47 mean =     10242.10|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.88 mean =        19.07|
|phase err.(test): min =        0.00 max =           89.57 mean =        18.23|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.037)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.54   17.38    None  None   None       |
|    all(noH): 2823   0      0.00    99.54   17.38    None  None   None       |
|    Sol.    : 438    0      4.88    99.54   46.93    None  None   None       |
|    Mac.    : 2385   0      0.00    93.39   11.95    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:     0.003 -   9.956: 1316   |   5:    49.770 -  59.724:   87        |
|      1:     9.956 -  19.910:  853   |   6:    59.724 -  69.677:   76        |
|      2:    19.910 -  29.863:  199   |   7:    69.677 -  79.631:   40        |
|      3:    29.863 -  39.817:  119   |   8:    79.631 -  89.584:   26        |
|      4:    39.817 -  49.770:   98   |   9:    89.584 -  99.538:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 361         
Filter by distance & map next to the model:
   mapped sites are within: 0.610 - 5.207
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 355 from: 361
   mapped sites are within: 0.737 - 5.207

peak=    8.417 closest distance to " CB  VAL A 230 " =    1.448
peak=    7.497 closest distance to " O   HOH Z 130 " =    1.696
peak=    7.490 closest distance to " O   HOH Z 103 " =    1.240
peak=    6.940 closest distance to " O   HOH Z 110 " =    1.051
peak=    6.780 closest distance to " CG2 VAL A 296 " =    1.408
peak=    6.478 closest distance to " CG  ARG A 138 " =    1.203
peak=    6.127 closest distance to " CD2 LEU A   5 " =    1.471
peak=    5.810 closest distance to " O   HOH Z 268 " =    1.136
peak=    5.640 closest distance to " O   HOH Z  70 " =    1.178
peak=    5.554 closest distance to " O   HOH Z 255 " =    1.189
peak=    5.477 closest distance to " O   HOH Z 385 " =    1.156
peak=    5.381 closest distance to " O   HOH Z  46 " =    1.322
peak=    5.335 closest distance to " OD1 ASN A  69 " =    1.189
peak=    5.303 closest distance to " CD1AILE A 234 " =    1.013
peak=    5.258 closest distance to " O   HOH Z 246 " =    1.680
peak=    5.184 closest distance to " O   HOH Z 117 " =    1.179
peak=    5.033 closest distance to " CA  VAL A 230 " =    1.269
peak=    4.950 closest distance to " O   HOH Z  63 " =    1.597
peak=    4.930 closest distance to " O   HOH Z 101 " =    0.859
peak=    4.893 closest distance to " NH1 ARG A 138 " =    1.153
peak=    4.886 closest distance to " O   HOH Z 360 " =    1.365
peak=    4.852 closest distance to " O   HOH Z  65 " =    2.014
peak=    4.784 closest distance to " CG  PRO A  54 " =    1.509
peak=    4.784 closest distance to " O   HOH Z 375 " =    1.254
peak=    4.778 closest distance to " O   HOH Z  69 " =    1.777
peak=    4.764 closest distance to " CG  PRO A 280 " =    1.164
peak=    4.761 closest distance to " O   HOH Z 239 " =    1.835
peak=    4.748 closest distance to " O   HOH Z  52 " =    1.356
peak=    4.746 closest distance to " CB  SER A 216 " =    1.175
peak=    4.743 closest distance to " NE2 GLN A  11 " =    1.154
peak=    4.742 closest distance to " O   HOH Z 222 " =    1.762
peak=    4.740 closest distance to " O   HOH Z 427 " =    2.342
peak=    4.729 closest distance to " CB  SER A  63 " =    1.421
peak=    4.728 closest distance to " O   HOH Z 245 " =    1.200
peak=    4.678 closest distance to " O   HOH Z 417 " =    1.806
peak=    4.667 closest distance to " O   HOH Z 427 " =    1.417
peak=    4.603 closest distance to " CD2 LEU A 228 " =    1.409
peak=    4.569 closest distance to " O   HOH Z 424 " =    2.173
peak=    4.561 closest distance to " O   HOH Z 159 " =    0.934
peak=    4.541 closest distance to " O   HOH Z 257 " =    1.444
peak=    4.534 closest distance to " CB  PRO A  54 " =    1.231
peak=    4.506 closest distance to " O   HOH Z  61 " =    1.314
peak=    4.497 closest distance to " O   HOH Z 330 " =    1.123
peak=    4.487 closest distance to " O   PRO A 198 " =    1.467
peak=    4.463 closest distance to " O   HOH Z 414 " =    1.980
peak=    4.353 closest distance to " CE3 TRP A 274 " =    1.335
peak=    4.342 closest distance to " O   HOH Z  39 " =    1.480
peak=    4.307 closest distance to " CG  PRO A 198 " =    1.274
peak=    4.303 closest distance to " CG  PRO A 243 " =    1.153
peak=    4.284 closest distance to " O   HOH Z 207 " =    1.265
peak=    4.278 closest distance to " CB  GLN A 223 " =    1.509
peak=    4.256 closest distance to " O   HOH Z 143 " =    2.049
peak=    4.206 closest distance to " O   HOH Z 287 " =    1.784
peak=    4.185 closest distance to " O   HOH Z 258 " =    1.209
peak=    4.174 closest distance to " O   HOH Z 182 " =    1.154
peak=    4.157 closest distance to " O   HOH Z 422 " =    1.206
peak=    4.150 closest distance to " O   HOH Z  24 " =    2.047
peak=    4.149 closest distance to " CG2 ILE A 234 " =    1.293
peak=    4.139 closest distance to " CZ3 TRP A 266 " =    1.192
peak=    4.123 closest distance to " O   HOH Z 350 " =    1.655
peak=    4.117 closest distance to " O   HOH Z 411 " =    3.268
peak=    4.113 closest distance to " CB  MET A  40 " =    0.948
peak=    4.106 closest distance to " O   HOH Z 278 " =    1.337
peak=    4.103 closest distance to " O   HOH Z 359 " =    1.614
peak=    4.097 closest distance to " CG1 VAL A 296 " =    1.254
peak=    4.094 closest distance to " O   HOH Z 331 " =    1.078
peak=    4.077 closest distance to " O   HOH Z 232 " =    2.317
peak=    4.077 closest distance to " CZ  PHE A 218 " =    1.151
peak=    4.068 closest distance to " O   HOH Z 374 " =    1.204
peak=    4.062 closest distance to " O   HOH Z  92 " =    1.424
peak=    4.017 closest distance to " CB  ASN A 148 " =    1.472
peak=    4.012 closest distance to " CD1 LEU A   5 " =    1.416
peak=    4.003 closest distance to " C   GLN A  73 " =    1.126
peak=    4.001 closest distance to " CB  MET A  47 " =    1.148
peak=    3.994 closest distance to " ND2BASN A 224 " =    1.020
peak=    3.989 closest distance to " O   HOH Z 193 " =    1.649
peak=    3.970 closest distance to " CG  LEU A 228 " =    1.115
peak=    3.956 closest distance to " O   HOH Z 236 " =    1.612
peak=    3.945 closest distance to " O   HOH Z 127 " =    1.207
peak=    3.938 closest distance to " O   HOH Z 425 " =    1.498
peak=    3.935 closest distance to " CG  LEU A   5 " =    1.196
peak=    3.926 closest distance to " O   HOH Z  30 " =    1.437
peak=    3.919 closest distance to " O   HOH Z 403 " =    1.438
peak=    3.919 closest distance to " CG2 THR A 221 " =    1.246
peak=    3.913 closest distance to " O   HOH Z  80 " =    1.908
peak=    3.912 closest distance to " O   HOH Z  28 " =    1.398
peak=    3.912 closest distance to " CA  ALA A  51 " =    1.094
peak=    3.901 closest distance to " O   HOH Z 343 " =    2.805
peak=    3.893 closest distance to " C   PRO A  54 " =    0.913
peak=    3.889 closest distance to " O   HOH Z 410 " =    1.674
peak=    3.886 closest distance to " O   HOH Z 437 " =    2.158
peak=    3.886 closest distance to " NE2 HIS A 207 " =    0.948
peak=    3.885 closest distance to " CB  ALA A  10 " =    1.014
peak=    3.868 closest distance to " O   HOH Z 238 " =    1.477
peak=    3.868 closest distance to " O   HOH Z 369 " =    2.157
peak=    3.865 closest distance to " CG  LEU A 167 " =    1.304
peak=    3.862 closest distance to " NH1AARG A 145 " =    1.205
peak=    3.852 closest distance to " O   HOH Z  59 " =    2.004
peak=    3.852 closest distance to " O   HOH Z 126 " =    2.140
peak=    3.839 closest distance to " O   HOH Z 183 " =    1.437
peak=    3.837 closest distance to " O   HOH Z 154 " =    2.264
peak=    3.834 closest distance to " O   HOH Z 148 " =    1.629
peak=    3.822 closest distance to " CA  ILE A 234 " =    1.094
peak=    3.815 closest distance to " O   HOH Z  49 " =    1.257
peak=    3.813 closest distance to " O   HOH Z 298 " =    2.135
peak=    3.812 closest distance to " O   HOH Z  26 " =    1.584
peak=    3.809 closest distance to " N   GLN A 278 " =    1.381
peak=    3.801 closest distance to " O   HOH Z 147 " =    1.214
peak=    3.778 closest distance to " CB  ASN A 142 " =    0.903
peak=    3.775 closest distance to " O   HOH Z 332 " =    1.689
peak=    3.773 closest distance to " O   HOH Z 424 " =    1.250
peak=    3.772 closest distance to " CB  ARG A 138 " =    1.101
peak=    3.758 closest distance to " O   HOH Z 139 " =    1.165
peak=    3.745 closest distance to " OG  SER A 276 " =    1.038
peak=    3.738 closest distance to " C   ASN A 209 " =    1.698
peak=    3.726 closest distance to " O   HOH Z 316 " =    3.030
peak=    3.725 closest distance to " O   HOH Z 225 " =    1.801
peak=    3.704 closest distance to " O   HOH Z 401 " =    1.021
peak=    3.697 closest distance to " CB  VAL A 202 " =    1.579
peak=    3.689 closest distance to " CB  ALA A  43 " =    0.963
peak=    3.689 closest distance to " CA  ALA A 160 " =    1.467
peak=    3.685 closest distance to " CG BARG A 275 " =    1.338
peak=    3.684 closest distance to " CB  VAL A 265 " =    1.341
peak=    3.684 closest distance to " CE  LYS A  76 " =    0.976
peak=    3.682 closest distance to " O   HOH Z 111 " =    1.815
peak=    3.678 closest distance to " O   HOH Z 380 " =    1.774
peak=    3.675 closest distance to " CG2 VAL A 257 " =    0.934
peak=    3.670 closest distance to " N   TYR A  15 " =    1.119
peak=    3.669 closest distance to " CZ  PHE A  38 " =    1.304
peak=    3.662 closest distance to " O   HOH Z 362 " =    1.995
peak=    3.662 closest distance to " CE  MET A  93 " =    1.581
peak=    3.659 closest distance to " CB  PHE A 225 " =    1.554
peak=    3.654 closest distance to " N   GLN A 122 " =    0.763
peak=    3.648 closest distance to " O   HOH Z 193 " =    1.225
peak=    3.645 closest distance to " O   HOH Z  68 " =    2.312
peak=    3.638 closest distance to " O   HOH Z 240 " =    2.123
peak=    3.634 closest distance to " N   ARG A 156 " =    1.289
peak=    3.634 closest distance to " OE1 GLN A 278 " =    1.524
peak=    3.632 closest distance to " O   HOH Z  97 " =    1.506
peak=    3.631 closest distance to " CB  ASN A  39 " =    0.931
peak=    3.629 closest distance to " O   HOH Z  88 " =    3.435
peak=    3.629 closest distance to " CG2 ILE A 120 " =    1.242
peak=    3.626 closest distance to " OG  SER A 135 " =    1.231
peak=    3.620 closest distance to " CB  GLU A 277 " =    3.640
peak=    3.619 closest distance to " O   ASP A 200 " =    1.460
peak=    3.613 closest distance to " O   HOH Z 153 " =    3.688
peak=    3.612 closest distance to " CB  ARG A 156 " =    1.298
peak=    3.606 closest distance to " O   HOH Z 193 " =    1.426
peak=    3.604 closest distance to " N   CYS A 260 " =    1.032
peak=    3.602 closest distance to " O   HOH Z 203 " =    1.932
peak=    3.600 closest distance to " O   HOH Z 353 " =    2.215
peak=    3.598 closest distance to " CD  ARG A 138 " =    1.077
peak=    3.598 closest distance to " O   HOH Z  21 " =    1.428
peak=    3.571 closest distance to " OE1 GLN A 240 " =    1.587
peak=    3.568 closest distance to " O   HOH Z 419 " =    1.899
peak=    3.567 closest distance to " CB  THR A  52 " =    1.101
peak=    3.566 closest distance to " O   TYR A 116 " =    1.220
peak=    3.563 closest distance to " O   GLN A  55 " =    1.422
peak=    3.562 closest distance to " O   HOH Z 357 " =    2.224
peak=    3.558 closest distance to " O   HOH Z  20 " =    1.764
peak=    3.554 closest distance to " O   HOH Z 403 " =    1.494
peak=    3.552 closest distance to " O   HOH Z 361 " =    1.455
peak=    3.538 closest distance to " O   HOH Z 360 " =    1.902
peak=    3.538 closest distance to " CG  PRO A 213 " =    1.356
peak=    3.538 closest distance to " NH2 ARG A  56 " =    0.979
peak=    3.534 closest distance to " CG  GLN A  58 " =    1.239
peak=    3.532 closest distance to " O   HOH Z  78 " =    1.861
peak=    3.530 closest distance to " O   HOH Z 158 " =    2.891
peak=    3.529 closest distance to " O   HOH Z 147 " =    1.569
peak=    3.527 closest distance to " CD1 ILE A  33 " =    1.929
peak=    3.521 closest distance to " CA  GLY A 136 " =    1.107
peak=    3.517 closest distance to " CB  ALA A 233 " =    0.949
peak=    3.513 closest distance to " O   HOH Z 186 " =    2.644
peak=    3.510 closest distance to " NH2AARG A 190 " =    1.816
peak=    3.507 closest distance to " CB  TRP A 179 " =    1.407
peak=    3.505 closest distance to " CD  ARG A 159 " =    0.756
peak=    3.503 closest distance to " N   GLN A  73 " =    0.923
peak=    3.498 closest distance to " CB  TYR A  30 " =    1.302
peak=    3.490 closest distance to " O   HOH Z 143 " =    1.694
peak=    3.488 closest distance to " O   HOH Z 186 " =    1.450
peak=    3.487 closest distance to " O   HOH Z 368 " =    1.039
peak=    3.486 closest distance to " O   HOH Z  85 " =    2.102
peak=    3.468 closest distance to " OD1 ASP A  65 " =    1.793
peak=    3.466 closest distance to " NH2AARG A 145 " =    1.133
peak=    3.466 closest distance to " N   ALA A 165 " =    1.345
peak=    3.459 closest distance to " NH2 ARG A 159 " =    1.212
peak=    3.458 closest distance to " O   HOH Z 152 " =    1.761
peak=    3.455 closest distance to " O   HOH Z   9 " =    2.732
peak=    3.450 closest distance to " CB  ALA A 114 " =    0.813
peak=    3.449 closest distance to " NZ  LYS A 117 " =    3.049
peak=    3.444 closest distance to " O   HOH Z  91 " =    2.436
peak=    3.440 closest distance to " O   HOH Z 119 " =    1.695
peak=    3.439 closest distance to " O   HOH Z 422 " =    2.508
peak=    3.439 closest distance to " CA  ALA A 104 " =    1.065
peak=    3.430 closest distance to " O   HOH Z 356 " =    1.389
peak=    3.427 closest distance to " O   HOH Z 167 " =    1.780
peak=    3.426 closest distance to " CB  SER A 141 " =    1.080
peak=    3.425 closest distance to " CB  SER A   3 " =    1.620
peak=    3.420 closest distance to " CD  LYS A  76 " =    1.730
peak=    3.418 closest distance to " O   HOH Z  15 " =    0.947
peak=    3.415 closest distance to " O   HOH Z 412 " =    5.207
peak=    3.411 closest distance to " O   GLY A 133 " =    1.911
peak=    3.406 closest distance to " O   HOH Z  71 " =    1.377
peak=    3.406 closest distance to " O   HOH Z  76 " =    1.588
peak=    3.405 closest distance to " O   HOH Z 145 " =    2.782
peak=    3.404 closest distance to " O   HOH Z  41 " =    0.980
peak=    3.399 closest distance to " O   HOH Z 274 " =    2.462
peak=    3.397 closest distance to " O   HOH Z 325 " =    1.935
peak=    3.393 closest distance to " O   HOH Z  67 " =    1.350
peak=    3.393 closest distance to " OG ASER A 212 " =    1.646
peak=    3.391 closest distance to " CA  ASN A 284 " =    0.918
peak=    3.390 closest distance to " NZ  LYS A 119 " =    3.175
peak=    3.390 closest distance to " OE2 GLU A   2 " =    2.223
peak=    3.387 closest distance to " O   HOH Z 258 " =    2.153
peak=    3.387 closest distance to " O   HOH Z 171 " =    1.985
peak=    3.381 closest distance to " O   HOH Z 218 " =    1.676
peak=    3.378 closest distance to " CG  GLN A  89 " =    1.601
peak=    3.369 closest distance to " NH1 ARG A  56 " =    1.207
peak=    3.366 closest distance to " O   HOH Z 423 " =    1.979
peak=    3.362 closest distance to " CB  TRP A 266 " =    0.995
peak=    3.356 closest distance to " CG1 ILE A 151 " =    1.214
peak=    3.355 closest distance to " CB  ARG A 275 " =    1.138
peak=    3.348 closest distance to " O   HOH Z 409 " =    4.904
peak=    3.340 closest distance to " O   HOH Z   4 " =    2.229
peak=    3.339 closest distance to " CA  ASP A 124 " =    0.759
peak=    3.339 closest distance to " O   HOH Z  56 " =    2.044
peak=    3.338 closest distance to " O   HOH Z 112 " =    0.812
peak=    3.337 closest distance to " CD  ARG A 269 " =    0.912
peak=    3.336 closest distance to " O   THR A 182 " =    1.704
peak=    3.334 closest distance to " CG2 VAL A 268 " =    1.006
peak=    3.333 closest distance to " CA  LEU A 222 " =    1.173
peak=    3.332 closest distance to " OD1 ASP A  27 " =    0.933
peak=    3.329 closest distance to " O   HOH Z 153 " =    4.318
peak=    3.325 closest distance to " CB  VAL A 250 " =    1.176
peak=    3.324 closest distance to " O   HOH Z 392 " =    1.215
peak=    3.323 closest distance to " O   HOH Z   2 " =    1.750
peak=    3.317 closest distance to " O   HOH Z  85 " =    2.725
peak=    3.316 closest distance to " O   HOH Z 389 " =    2.426
peak=    3.315 closest distance to " CB  GLU A 175 " =    1.033
peak=    3.311 closest distance to " CD  ARG A 195 " =    3.579
peak=    3.310 closest distance to " ND2 ASN A 176 " =    0.880
peak=    3.309 closest distance to " CE3 TRP A 150 " =    1.124
peak=    3.308 closest distance to " CD2 TRP A 179 " =    2.252
peak=    3.306 closest distance to " O   HOH Z 357 " =    2.312
peak=    3.300 closest distance to " CA  VAL A 112 " =    1.267
peak=    3.299 closest distance to " O   HOH Z 132 " =    2.704
peak=    3.298 closest distance to " O   HOH Z 211 " =    1.654
peak=    3.297 closest distance to " O   THR A 251 " =    1.188
peak=    3.296 closest distance to " CB  GLU A 152 " =    1.078
peak=    3.294 closest distance to " O   HOH Z 201 " =    1.613
peak=    3.293 closest distance to " CB  ASN A 176 " =    0.956
peak=    3.292 closest distance to " CB  ASN A  60 " =    0.945
peak=    3.290 closest distance to " CA  TYR A  30 " =    1.158
peak=    3.288 closest distance to " CD  LYS A 119 " =    1.708
peak=    3.288 closest distance to " O   HOH Z 213 " =    1.946
peak=    3.285 closest distance to " CB  PRO A  90 " =    1.140
peak=    3.284 closest distance to " O   HOH Z 379 " =    1.433
peak=    3.279 closest distance to " O   HOH Z  27 " =    1.125
peak=    3.278 closest distance to " CA  THR A 221 " =    0.971
peak=    3.278 closest distance to " CB  PHE A  16 " =    0.934
peak=    3.278 closest distance to " NH2AARG A 190 " =    1.887
peak=    3.275 closest distance to " O   HOH Z 342 " =    0.963
peak=    3.275 closest distance to " O   HOH Z 390 " =    1.266
peak=    3.274 closest distance to " O   HOH Z 368 " =    3.325
peak=    3.268 closest distance to " O   HOH Z 353 " =    1.731
peak=    3.268 closest distance to " CB  GLU A 236 " =    1.405
peak=    3.266 closest distance to " CB  THR A  31 " =    1.494
peak=    3.266 closest distance to " O   HOH Z 265 " =    1.741
peak=    3.266 closest distance to " O   HOH Z 104 " =    1.869
peak=    3.265 closest distance to " O   HOH Z  51 " =    2.245
peak=    3.265 closest distance to " NH2BARG A 190 " =    1.263
peak=    3.263 closest distance to " CA  ARG A 195 " =    1.415
peak=    3.262 closest distance to " CB  LYS A 290 " =    0.974
peak=    3.258 closest distance to " O   HOH Z 424 " =    3.053
peak=    3.257 closest distance to " O   HOH Z 180 " =    2.213
peak=    3.254 closest distance to " NZ BLYS A 290 " =    1.045
peak=    3.253 closest distance to " O   HOH Z 181 " =    2.547
peak=    3.253 closest distance to " CA  ASN A 127 " =    1.246
peak=    3.252 closest distance to " CE2 TYR A 169 " =    1.213
peak=    3.249 closest distance to " C   THR A 178 " =    1.513
peak=    3.248 closest distance to " CA  ARG A  36 " =    1.018
peak=    3.244 closest distance to " CG  GLN A  55 " =    0.826
peak=    3.241 closest distance to " O   HOH Z 102 " =    1.117
peak=    3.239 closest distance to " NE2 GLN A  89 " =    1.753
peak=    3.238 closest distance to " NE1 TRP A 274 " =    0.970
peak=    3.237 closest distance to " CD BLYS A 290 " =    1.003
peak=    3.235 closest distance to " N   SER A  97 " =    0.748
peak=    3.231 closest distance to " O   HOH Z 328 " =    1.713
peak=    3.231 closest distance to " CZ3 TRP A 123 " =    1.583
peak=    3.230 closest distance to " O   HOH Z 172 " =    5.153
peak=    3.227 closest distance to " O   HOH Z 298 " =    2.579
peak=    3.223 closest distance to " N   PHE A 130 " =    1.373
peak=    3.222 closest distance to " O   HOH Z 124 " =    1.752
peak=    3.222 closest distance to " O   HOH Z 438 " =    2.637
peak=    3.220 closest distance to " O   HOH Z 185 " =    2.278
peak=    3.216 closest distance to " O   HOH Z 380 " =    1.388
peak=    3.216 closest distance to " O   HOH Z 373 " =    2.183
peak=    3.215 closest distance to " ND2 ASN A 209 " =    1.337
peak=    3.212 closest distance to " O   HOH Z 271 " =    2.067
peak=    3.212 closest distance to " O   HOH Z 293 " =    1.359
peak=    3.208 closest distance to " O   HOH Z  10 " =    1.571
peak=    3.203 closest distance to " O   HOH Z 329 " =    4.367
peak=    3.202 closest distance to " CA  SER A  12 " =    1.627
peak=    3.199 closest distance to " C   ALA A 299 " =    0.943
peak=    3.198 closest distance to " O   HOH Z  77 " =    1.341
peak=    3.197 closest distance to " O   HOH Z 132 " =    2.265
peak=    3.196 closest distance to " O   HOH Z 216 " =    3.734
peak=    3.194 closest distance to " O   HOH Z  53 " =    2.294
peak=    3.194 closest distance to " CA  ALA A   7 " =    0.990
peak=    3.194 closest distance to " N   GLU A   2 " =    1.524
peak=    3.194 closest distance to " OG1 THR A 264 " =    0.737
peak=    3.191 closest distance to " O   HOH Z 425 " =    2.029
peak=    3.188 closest distance to " CA  THR A 220 " =    1.093
peak=    3.186 closest distance to " CA  ARG A 139 " =    1.050
peak=    3.181 closest distance to " O   HOH Z 128 " =    1.674
peak=    3.177 closest distance to " N   VAL A 296 " =    1.818
peak=    3.175 closest distance to " CA  VAL A 153 " =    1.042
peak=    3.173 closest distance to " O   HOH Z 402 " =    1.589
peak=    3.171 closest distance to " CA  PHE A  61 " =    1.668
peak=    3.166 closest distance to " CB  GLU A 128 " =    1.073
peak=    3.160 closest distance to " OG  SER A  62 " =    2.652
peak=    3.160 closest distance to " O   HOH Z 184 " =    1.639
peak=    3.158 closest distance to " O   HOH Z 368 " =    4.335
peak=    3.154 closest distance to " CB  LEU A 300 " =    1.114
peak=    3.153 closest distance to " CB  ASP A  50 " =    1.186
peak=    3.149 closest distance to " CA  ALA A 295 " =    0.955
peak=    3.147 closest distance to " O   HOH Z 132 " =    1.047
peak=    3.145 closest distance to " O   HOH Z  33 " =    1.477
peak=    3.144 closest distance to " CB  ALA A 184 " =    1.110
peak=    3.139 closest distance to " NH2 ARG A 269 " =    0.983
peak=    3.138 closest distance to " OD2 ASP A  27 " =    0.758
peak=    3.137 closest distance to " CA  GLU A 152 " =    1.068
peak=    3.137 closest distance to " CE3 TRP A  85 " =    1.146
peak=    3.134 closest distance to " NH1 ARG A  14 " =    0.882
peak=    3.134 closest distance to " CB  SER A  62 " =    0.970
peak=    3.129 closest distance to " O   HOH Z 285 " =    2.131
peak=    3.128 closest distance to " N   ALA A   1 " =    1.517
peak=    3.126 closest distance to " CD  LYS A 166 " =    1.473
peak=    3.122 closest distance to " CB  SER A 276 " =    1.141
peak=    3.115 closest distance to " O   HOH Z   1 " =    1.992
peak=    3.113 closest distance to " O   HOH Z 123 " =    1.034
peak=    3.110 closest distance to " O   HOH Z 423 " =    1.474
peak=    3.110 closest distance to " O   HOH Z 417 " =    2.039
peak=    3.098 closest distance to " O   HOH Z 272 " =    1.954
peak=    3.096 closest distance to " CB  ASN A 173 " =    0.971
peak=    3.085 closest distance to " O   MET A 105 " =    1.815
peak=    3.084 closest distance to " C   VAL A 265 " =    1.140
peak=    3.083 closest distance to " O   HOH Z 248 " =    2.050
peak=    3.077 closest distance to " OE2 GLU A  53 " =    1.431
peak=    3.075 closest distance to " CA  ILE A 106 " =    0.790
peak=    3.068 closest distance to " CA  ALA A 129 " =    1.296
peak=    3.066 closest distance to " O   HOH Z 105 " =    1.121
peak=    3.065 closest distance to " O   HOH Z 244 " =    1.864
peak=    3.037 closest distance to " CG  ARG A 159 " =    1.088
peak=    3.011 closest distance to " N   LYS A 119 " =    1.112

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 214         
Filter by distance & map next to the model:
   mapped sites are within: 0.275 - 5.577
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 212 from: 214
   mapped sites are within: 0.715 - 5.577

peak=   -4.877 closest distance to " CD  ARG A 138 " =    1.297
peak=   -4.847 closest distance to " O   PRO A 198 " =    1.351
peak=   -4.367 closest distance to " CG2 VAL A 230 " =    0.936
peak=   -4.288 closest distance to " O   HOH Z 268 " =    0.888
peak=   -4.258 closest distance to " O   HOH Z 110 " =    1.172
peak=   -4.246 closest distance to " CG  MET A 105 " =    0.936
peak=   -4.226 closest distance to " CB  VAL A 230 " =    1.090
peak=   -4.202 closest distance to " CB  GLN A  55 " =    1.112
peak=   -4.172 closest distance to " CB  ASP A  27 " =    2.476
peak=   -4.168 closest distance to " OE1 GLN A  88 " =    0.958
peak=   -4.166 closest distance to " O   HOH Z 257 " =    0.990
peak=   -4.143 closest distance to " CG  ARG A 138 " =    1.239
peak=   -4.127 closest distance to " CG1 VAL A 125 " =    2.397
peak=   -4.102 closest distance to " NE2 GLN A 223 " =    1.563
peak=   -4.099 closest distance to " CG  ARG A 219 " =    2.246
peak=   -4.093 closest distance to " OG  SER A  97 " =    2.022
peak=   -4.077 closest distance to " O   HOH Z  69 " =    1.854
peak=   -4.072 closest distance to " OG  SER A  28 " =    1.964
peak=   -4.002 closest distance to " OG1 THR A 157 " =    1.557
peak=   -3.957 closest distance to " O   HOH Z 216 " =    1.420
peak=   -3.943 closest distance to " CG  ARG A 259 " =    2.485
peak=   -3.922 closest distance to " CB  GLU A  53 " =    2.817
peak=   -3.911 closest distance to " O   HOH Z 103 " =    0.919
peak=   -3.894 closest distance to " O   HOH Z 177 " =    2.533
peak=   -3.862 closest distance to " O   HOH Z 100 " =    0.940
peak=   -3.855 closest distance to " CD  ARG A  14 " =    3.155
peak=   -3.847 closest distance to " CD1 TYR A 247 " =    2.598
peak=   -3.846 closest distance to " O   HOH Z 163 " =    1.612
peak=   -3.846 closest distance to " O   HOH Z 111 " =    1.607
peak=   -3.839 closest distance to " O   PRO A 163 " =    1.672
peak=   -3.838 closest distance to " O   HOH Z 245 " =    1.061
peak=   -3.836 closest distance to " CD2 TYR A 293 " =    1.957
peak=   -3.822 closest distance to " O   HOH Z 255 " =    1.014
peak=   -3.792 closest distance to " O   HOH Z 165 " =    2.350
peak=   -3.791 closest distance to " N   PRO A  54 " =    1.001
peak=   -3.772 closest distance to " CB  ALA A   9 " =    2.614
peak=   -3.768 closest distance to " CB  PHE A 130 " =    1.156
peak=   -3.756 closest distance to " CD2 TYR A 116 " =    2.268
peak=   -3.752 closest distance to " O   HOH Z  39 " =    0.715
peak=   -3.748 closest distance to " CG1 VAL A 126 " =    2.617
peak=   -3.734 closest distance to " O   HOH Z 292 " =    1.684
peak=   -3.723 closest distance to " O   HOH Z 275 " =    1.914
peak=   -3.712 closest distance to " O  BHOH Z  74 " =    2.828
peak=   -3.704 closest distance to " CG2 VAL A 230 " =    2.835
peak=   -3.701 closest distance to " OE1 GLU A 277 " =    2.434
peak=   -3.696 closest distance to " CD  ARG A 156 " =    1.829
peak=   -3.689 closest distance to " O   HOH Z  60 " =    1.279
peak=   -3.688 closest distance to " O   HOH Z 231 " =    0.725
peak=   -3.684 closest distance to " OE1 GLN A 278 " =    1.222
peak=   -3.677 closest distance to " O   LEU A 300 " =    2.357
peak=   -3.665 closest distance to " O   HOH Z 155 " =    0.987
peak=   -3.664 closest distance to " O   HOH Z 165 " =    1.696
peak=   -3.658 closest distance to " O   HOH Z 166 " =    1.100
peak=   -3.655 closest distance to " CB  ALA A 161 " =    1.719
peak=   -3.645 closest distance to " O   HOH Z 131 " =    3.806
peak=   -3.645 closest distance to " CG  GLN A  88 " =    0.793
peak=   -3.636 closest distance to " O   HOH Z  68 " =    1.617
peak=   -3.607 closest distance to " O   ALA A  51 " =    1.409
peak=   -3.606 closest distance to " CD  PRO A 213 " =    2.205
peak=   -3.594 closest distance to " CG2AVAL A  41 " =    2.653
peak=   -3.584 closest distance to " CB  HIS A  86 " =    1.120
peak=   -3.575 closest distance to " CG2 THR A  31 " =    2.461
peak=   -3.569 closest distance to " O   HOH Z 368 " =    1.284
peak=   -3.567 closest distance to " CD1 TRP A  85 " =    0.956
peak=   -3.555 closest distance to " O   HOH Z  24 " =    1.059
peak=   -3.553 closest distance to " CB  PRO A 243 " =    2.684
peak=   -3.550 closest distance to " O   SER A 206 " =    1.742
peak=   -3.547 closest distance to " OG  SER A  87 " =    1.636
peak=   -3.535 closest distance to " CA  GLY A 133 " =    2.090
peak=   -3.534 closest distance to " CB  ALA A  43 " =    2.682
peak=   -3.526 closest distance to " O   HOH Z  32 " =    1.710
peak=   -3.525 closest distance to " CZ3 TRP A 179 " =    1.248
peak=   -3.524 closest distance to " CA  GLY A  91 " =    2.290
peak=   -3.516 closest distance to " O   HOH Z 401 " =    1.035
peak=   -3.509 closest distance to " CA  ASN A 110 " =    0.931
peak=   -3.504 closest distance to " O   SER A  22 " =    2.746
peak=   -3.504 closest distance to " C   ASN A 285 " =    2.355
peak=   -3.497 closest distance to " CD  LYS A 289 " =    2.358
peak=   -3.493 closest distance to " O   HOH Z 313 " =    1.452
peak=   -3.484 closest distance to " CA  GLY A 241 " =    2.350
peak=   -3.480 closest distance to " OD1 ASP A 107 " =    1.204
peak=   -3.478 closest distance to " O   HOH Z 281 " =    2.464
peak=   -3.473 closest distance to " O   HOH Z  67 " =    1.260
peak=   -3.461 closest distance to " CB  ALA A 291 " =    2.229
peak=   -3.459 closest distance to " O   SER A 135 " =    1.549
peak=   -3.454 closest distance to " OE2 GLU A 152 " =    1.232
peak=   -3.451 closest distance to " O   HOH Z   5 " =    1.487
peak=   -3.450 closest distance to " O   HOH Z 128 " =    2.428
peak=   -3.447 closest distance to " C   GLU A   2 " =    1.945
peak=   -3.445 closest distance to " O   HOH Z  22 " =    2.776
peak=   -3.438 closest distance to " CA  HIS A 207 " =    1.045
peak=   -3.436 closest distance to " O   HOH Z 389 " =    2.718
peak=   -3.433 closest distance to " OG BSER A 134 " =    1.645
peak=   -3.433 closest distance to " CA  GLY A  35 " =    2.027
peak=   -3.431 closest distance to " CB  ASP A 132 " =    2.605
peak=   -3.430 closest distance to " O   HOH Z 438 " =    1.134
peak=   -3.425 closest distance to " CD1 ILE A  33 " =    1.918
peak=   -3.424 closest distance to " O   PHE A  59 " =    0.986
peak=   -3.416 closest distance to " O   HOH Z 108 " =    1.363
peak=   -3.414 closest distance to " CD1 LEU A 297 " =    2.263
peak=   -3.408 closest distance to " O   HOH Z 134 " =    4.317
peak=   -3.400 closest distance to " O   HOH Z 121 " =    3.859
peak=   -3.399 closest distance to " O   HOH Z  15 " =    1.351
peak=   -3.395 closest distance to " NH2 ARG A  79 " =    2.253
peak=   -3.395 closest distance to " O   HOH Z 181 " =    2.101
peak=   -3.387 closest distance to " CA  GLY A 203 " =    2.574
peak=   -3.381 closest distance to " C   ILE A 239 " =    2.011
peak=   -3.377 closest distance to " CZ  TYR A 169 " =    1.812
peak=   -3.377 closest distance to " O   HOH Z 276 " =    1.146
peak=   -3.371 closest distance to " NH2AARG A 275 " =    5.577
peak=   -3.370 closest distance to " O   HOH Z  44 " =    0.897
peak=   -3.365 closest distance to " O   HOH Z 300 " =    1.106
peak=   -3.360 closest distance to " OH  TYR A 247 " =    1.495
peak=   -3.353 closest distance to " O   HOH Z 101 " =    0.808
peak=   -3.344 closest distance to " O   ALA A  10 " =    1.663
peak=   -3.342 closest distance to " CG2BVAL A  72 " =    1.979
peak=   -3.341 closest distance to " O   GLN A 240 " =    3.185
peak=   -3.338 closest distance to " CG  GLU A 277 " =    1.218
peak=   -3.338 closest distance to " CD  LYS A 166 " =    2.509
peak=   -3.333 closest distance to " O   GLY A 203 " =    2.467
peak=   -3.332 closest distance to " CG  LEU A  83 " =    2.308
peak=   -3.332 closest distance to " O   HOH Z  28 " =    2.224
peak=   -3.331 closest distance to " OE1 GLU A  44 " =    1.063
peak=   -3.324 closest distance to " O   ASP A 253 " =    1.801
peak=   -3.322 closest distance to " CG  TYR A 169 " =    2.233
peak=   -3.319 closest distance to " CG  LEU A   5 " =    0.976
peak=   -3.317 closest distance to " CA  TYR A  68 " =    1.061
peak=   -3.317 closest distance to " O   ASP A  27 " =    1.958
peak=   -3.316 closest distance to " O   HOH Z 118 " =    0.987
peak=   -3.316 closest distance to " CD2 LEU A   5 " =    0.854
peak=   -3.311 closest distance to " NH2 ARG A  56 " =    0.947
peak=   -3.307 closest distance to " CB  ALA A 248 " =    2.013
peak=   -3.303 closest distance to " CG  LEU A 281 " =    1.772
peak=   -3.297 closest distance to " O   SER A  28 " =    1.272
peak=   -3.289 closest distance to " OD2 ASP A 171 " =    1.736
peak=   -3.289 closest distance to " C   ASP A  50 " =    1.638
peak=   -3.285 closest distance to " ND2 ASN A 173 " =    1.896
peak=   -3.279 closest distance to " N   PHE A  59 " =    1.801
peak=   -3.279 closest distance to " OD1 ASN A  69 " =    0.881
peak=   -3.278 closest distance to " O   GLY A  80 " =    2.572
peak=   -3.277 closest distance to " O   SER A 276 " =    1.900
peak=   -3.277 closest distance to " O   HOH Z 188 " =    5.295
peak=   -3.273 closest distance to " O   HOH Z 136 " =    3.497
peak=   -3.273 closest distance to " O   HOH Z 407 " =    3.042
peak=   -3.270 closest distance to " CD2 HIS A 207 " =    2.225
peak=   -3.266 closest distance to " CG1 VAL A 265 " =    2.552
peak=   -3.264 closest distance to " C   MET A 188 " =    1.584
peak=   -3.258 closest distance to " O   HOH Z 404 " =    1.040
peak=   -3.255 closest distance to " OD1 ASP A  27 " =    0.876
peak=   -3.254 closest distance to " O   HOH Z 146 " =    1.719
peak=   -3.246 closest distance to " O   HOH Z   9 " =    1.966
peak=   -3.245 closest distance to " OG  SER A 141 " =    1.669
peak=   -3.244 closest distance to " CG1 VAL A 125 " =    1.848
peak=   -3.244 closest distance to " CZ  PHE A  38 " =    2.542
peak=   -3.241 closest distance to " O   HOH Z 275 " =    1.728
peak=   -3.240 closest distance to " O   THR A 178 " =    1.009
peak=   -3.240 closest distance to " O   HOH Z 189 " =    4.052
peak=   -3.236 closest distance to " O   HOH Z 300 " =    2.195
peak=   -3.232 closest distance to " CD  GLN A  55 " =    1.031
peak=   -3.227 closest distance to " CE2 TYR A  30 " =    2.554
peak=   -3.226 closest distance to " CG2 ILE A 120 " =    1.437
peak=   -3.224 closest distance to " CD2 LEU A 237 " =    2.165
peak=   -3.223 closest distance to " O   HOH Z 286 " =    1.863
peak=   -3.222 closest distance to " O   HOH Z 385 " =    1.293
peak=   -3.221 closest distance to " O   ASP A 191 " =    1.917
peak=   -3.218 closest distance to " N   GLN A 223 " =    2.045
peak=   -3.216 closest distance to " ND2 ASN A 285 " =    2.112
peak=   -3.215 closest distance to " C   GLN A  58 " =    1.247
peak=   -3.212 closest distance to " NE2 GLN A 194 " =    1.971
peak=   -3.210 closest distance to " O   ARG A  56 " =    4.343
peak=   -3.208 closest distance to " O   TRP A  70 " =    1.436
peak=   -3.208 closest distance to " O   HOH Z 202 " =    1.690
peak=   -3.207 closest distance to " C   ASN A 176 " =    1.355
peak=   -3.202 closest distance to " O   HOH Z 359 " =    3.295
peak=   -3.201 closest distance to " C   PHE A 155 " =    0.939
peak=   -3.201 closest distance to " O   HOH Z 298 " =    2.613
peak=   -3.197 closest distance to " CD1 LEU A 300 " =    2.761
peak=   -3.189 closest distance to " OG  SER A  63 " =    1.082
peak=   -3.186 closest distance to " O   HOH Z 368 " =    1.763
peak=   -3.178 closest distance to " O   HOH Z 328 " =    1.022
peak=   -3.176 closest distance to " O   HOH Z   1 " =    3.509
peak=   -3.174 closest distance to " O   HOH Z 200 " =    3.289
peak=   -3.173 closest distance to " O   ALA A 165 " =    1.438
peak=   -3.173 closest distance to " CB  TRP A  85 " =    2.391
peak=   -3.173 closest distance to " NH2 ARG A 156 " =    2.468
peak=   -3.173 closest distance to " CG2 THR A 178 " =    2.331
peak=   -3.172 closest distance to " O   HOH Z 114 " =    1.979
peak=   -3.171 closest distance to " O   HOH Z 207 " =    1.548
peak=   -3.170 closest distance to " O   HOH Z  73 " =    2.306
peak=   -3.166 closest distance to " CA  GLY A 133 " =    2.213
peak=   -3.164 closest distance to " O   HOH Z  52 " =    2.391
peak=   -3.161 closest distance to " CB  PRO A  54 " =    2.402
peak=   -3.159 closest distance to " O   HOH Z 149 " =    1.481
peak=   -3.158 closest distance to " O   HOH Z 105 " =    2.058
peak=   -3.148 closest distance to " O   HOH Z 385 " =    0.787
peak=   -3.148 closest distance to " O   HOH Z  37 " =    2.153
peak=   -3.146 closest distance to " NE1 TRP A 179 " =    1.162
peak=   -3.143 closest distance to " OD1 ASN A 249 " =    1.703
peak=   -3.143 closest distance to " O   HOH Z 417 " =    3.703
peak=   -3.142 closest distance to " CD1 LEU A  96 " =    2.207
peak=   -3.138 closest distance to " O   ALA A  84 " =    1.701
peak=   -3.137 closest distance to " O   HOH Z 273 " =    1.106
peak=   -3.137 closest distance to " O   HOH Z 364 " =    2.456
peak=   -3.132 closest distance to " CG1 ILE A 234 " =    1.782
peak=   -3.131 closest distance to " CA  ARG A 156 " =    1.164
peak=   -3.126 closest distance to " O   HOH Z 389 " =    5.098
peak=   -3.086 closest distance to " O   HOH Z  92 " =    2.453
peak=   -3.082 closest distance to " CB  ASN A  39 " =    2.291
peak=   -3.075 closest distance to " O   HOH Z  97 " =    1.758
peak=   -3.073 closest distance to " CB  ALA A 291 " =    2.296
peak=   -3.052 closest distance to " OD2 ASP A 272 " =    1.540
peak=   -3.050 closest distance to " CD  GLN A  55 " =    1.289

================= 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    :  0.5190 0.5129   6.316434e+00   6.302869e+00
   1_bss:  0.5114 0.5034   6.313514e+00   6.299638e+00
   1_xyz:  0.4521 0.4812   6.253779e+00   6.276914e+00
   1_adp:  0.4173 0.4797   6.218734e+00   6.278070e+00
   1_occ:  0.4169 0.4795   6.218084e+00   6.277994e+00
   2_bss:  0.4152 0.4768   6.220453e+00   6.278469e+00
   2_xyz:  0.3489 0.4249   6.090304e+00   6.203983e+00
   2_adp:  0.3289 0.4134   6.059090e+00   6.187177e+00
   2_occ:  0.3287 0.4130   6.058685e+00   6.186876e+00
   3_bss:  0.3273 0.4104   6.058548e+00   6.185202e+00
   3_xyz:  0.2685 0.3454   5.903346e+00   6.069930e+00
   3_adp:  0.2351 0.3203   5.819777e+00   6.016278e+00
   3_occ:  0.2349 0.3200   5.818828e+00   6.015638e+00
   4_bss:  0.2349 0.3202   5.818271e+00   6.015369e+00
   4_xyz:  0.1926 0.2650   5.635754e+00   5.863004e+00
   4_adp:  0.1763 0.2386   5.553022e+00   5.772646e+00
   4_occ:  0.1761 0.2382   5.551926e+00   5.771803e+00
   5_bss:  0.1760 0.2374   5.549301e+00   5.768829e+00
   5_xyz:  0.1508 0.2051   5.407511e+00   5.637792e+00
   5_adp:  0.1432 0.1992   5.368688e+00   5.603087e+00
   5_occ:  0.1431 0.1992   5.368395e+00   5.602871e+00
   5_bss:  0.1435 0.1994   5.368180e+00   5.602197e+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:  0.326   8.861   6.512   7.250  10.054   0.000   0.000   0.000
   1_xyz:  0.326   8.861   6.512   7.250  10.054   0.000   0.000   0.000
   1_adp:  0.326   8.861   6.512   7.250  10.054   0.000   0.000   0.000
   1_occ:  0.326   8.861   6.512   7.250  10.054   0.000   0.000   0.000
   2_bss:  0.363  60.058   3.549   3.769   6.091   0.000   0.000   0.000
   2_xyz:  0.363  60.058   3.549   3.769   6.091   0.000   0.000   0.000
   2_adp:  0.363  60.058   3.549   3.769   6.091   0.000   0.000   0.000
   2_occ:  0.363  60.058   3.549   3.769   6.091   0.000   0.000   0.000
   3_bss:  0.349  60.058   1.316   1.066   3.430   0.000   0.000   0.000
   3_xyz:  0.349  60.058   1.316   1.066   3.430   0.000   0.000   0.000
   3_adp:  0.349  60.058   1.316   1.066   3.430   0.000   0.000   0.000
   3_occ:  0.349  60.058   1.316   1.066   3.430   0.000   0.000   0.000
   4_bss:  0.318  65.322   0.323  -0.123   2.037  -0.000   0.000   0.000
   4_xyz:  0.318  65.322   0.323  -0.123   2.037  -0.000   0.000   0.000
   4_adp:  0.318  65.322   0.323  -0.123   2.037  -0.000   0.000   0.000
   4_occ:  0.318  65.322   0.323  -0.123   2.037  -0.000   0.000   0.000
   5_bss:  0.328  65.322  -0.451  -1.003   1.337  -0.000   0.000   0.000
   5_xyz:  0.328  65.322  -0.451  -1.003   1.337  -0.000   0.000   0.000
   5_adp:  0.328  65.322  -0.451  -1.003   1.337  -0.000   0.000   0.000
   5_occ:  0.328  65.322  -0.451  -1.003   1.337  -0.000   0.000   0.000
   5_bss:  0.323  66.881  -0.671  -1.181   1.100  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.492 0.2951  0.3574    85591.529
   1_bss:  65.143 0.3263  0.4977    84968.528
   1_xyz:  60.132 0.3903  0.5801    73796.168
   1_adp:  59.638 0.3966  0.6790    74170.076
   1_occ:  59.616 0.3969  0.6791    74199.520
   2_bss:  59.596 0.3969  0.6082    73844.741
   2_xyz:  48.830 0.5330  0.8114    52529.337
   2_adp:  46.679 0.5602  0.8626    49457.839
   2_occ:  46.719 0.5596  0.8609    49405.794
   3_bss:  46.490 0.5624  0.7936    49033.503
   3_xyz:  37.364 0.6721  0.9226    33266.530
   3_adp:  34.143 0.7099  0.9320    28337.573
   3_occ:  34.109 0.7102  0.9317    28242.489
   4_bss:  34.066 0.7107  0.8942    28222.720
   4_xyz:  27.232 0.7862  0.9626    18517.277
   4_adp:  23.886 0.8226  0.9773    15174.556
   4_occ:  23.863 0.8227  0.9767    15113.207
   5_bss:  23.711 0.8240  0.9512    14919.202
   5_xyz:  19.970 0.8613  0.9710    11024.176
   5_adp:  19.023 0.8707  0.9680    10281.352
   5_occ:  19.014 0.8707  0.9679    10264.099
   5_bss:  18.986 0.8710  0.9609    10242.239
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.4058e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.4058e+01
   1_xyz:   1.901  0.015  0.118 18.848  0.007  4.106   1.7650e-01
   1_adp:   1.901  0.015  0.118 18.848  0.007  4.106   1.7650e-01
   1_occ:   1.901  0.015  0.118 18.848  0.007  4.106   1.7650e-01
   2_bss:   1.901  0.015  0.118 18.848  0.007  4.106   1.7650e-01
   2_xyz:   1.481  0.012  0.097 17.758  0.006  4.107   1.5176e-01
   2_adp:   1.481  0.012  0.097 17.758  0.006  4.107   1.5176e-01
   2_occ:   1.481  0.012  0.097 17.758  0.006  4.107   1.5176e-01
   3_bss:   1.481  0.012  0.097 17.758  0.006  4.107   1.5176e-01
   3_xyz:   1.268  0.009  0.094 16.357  0.006  4.127   9.4977e-02
   3_adp:   1.268  0.009  0.094 16.357  0.006  4.127   9.4977e-02
   3_occ:   1.268  0.009  0.094 16.357  0.006  4.127   9.4977e-02
   4_bss:   1.268  0.009  0.094 16.357  0.006  4.127   9.4977e-02
   4_xyz:   1.119  0.008  0.083 15.824  0.005  4.113   7.5936e-02
   4_adp:   1.119  0.008  0.083 15.824  0.005  4.113   7.5936e-02
   4_occ:   1.119  0.008  0.083 15.824  0.005  4.113   7.5936e-02
   5_bss:   1.119  0.008  0.083 15.824  0.005  4.113   7.5936e-02
   5_xyz:   1.050  0.008  0.078 15.408  0.004  4.124   6.7436e-02
   5_adp:   1.050  0.008  0.078 15.408  0.004  4.124   6.7436e-02
   5_occ:   1.050  0.008  0.078 15.408  0.004  4.124   6.7436e-02
   5_bss:   1.050  0.008  0.078 15.408  0.004  4.124   6.7436e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0068e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0068e+00
   1_xyz:  14.916  0.209  0.483 85.206  0.034  2.099   1.1867e-01
   1_adp:  14.916  0.209  0.483 85.206  0.034  2.099   1.1867e-01
   1_occ:  14.916  0.209  0.483 85.206  0.034  2.099   1.1867e-01
   2_bss:  14.916  0.209  0.483 85.206  0.034  2.099   1.1867e-01
   2_xyz:   7.283  0.110  0.323 82.809  0.045  1.903   2.8364e-01
   2_adp:   7.283  0.110  0.323 82.809  0.045  1.903   2.8364e-01
   2_occ:   7.283  0.110  0.323 82.809  0.045  1.903   2.8364e-01
   3_bss:   7.283  0.110  0.323 82.809  0.045  1.903   2.8364e-01
   3_xyz:   8.506  0.050  0.387 85.835  0.062  2.256   8.4555e-02
   3_adp:   8.506  0.050  0.387 85.835  0.062  2.256   8.4555e-02
   3_occ:   8.506  0.050  0.387 85.835  0.062  2.256   8.4555e-02
   4_bss:   8.506  0.050  0.387 85.835  0.062  2.256   8.4555e-02
   4_xyz:   7.579  0.047  0.347 88.082  0.053  2.222   4.6623e-02
   4_adp:   7.579  0.047  0.347 88.082  0.053  2.222   4.6623e-02
   4_occ:   7.579  0.047  0.347 88.082  0.053  2.222   4.6623e-02
   5_bss:   7.579  0.047  0.347 88.082  0.053  2.222   4.6623e-02
   5_xyz:   8.262  0.064  0.326 80.227  0.052  2.308   4.3298e-02
   5_adp:   8.262  0.064  0.326 80.227  0.052  2.308   4.3298e-02
   5_occ:   8.262  0.064  0.326 80.227  0.052  2.308   4.3298e-02
   5_bss:   8.262  0.064  0.326 80.227  0.052  2.308   4.3298e-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:  85.93   0.00  18.42  84.00   0.00  17.12  85.93   0.00  25.52
   1_occ:  85.93   0.00  18.42  84.00   0.00  17.12  85.93   0.00  25.52
   2_bss:  85.93   0.00  18.42  84.00   0.00  17.12  85.93   0.00  25.52
   2_xyz:  85.93   0.00  18.42  84.00   0.00  17.12  85.93   0.00  25.52
   2_adp: 200.78   0.00  18.35 200.78   0.00  16.21  84.08   0.00  29.98
   2_occ: 200.78   0.00  18.35 200.78   0.00  16.21  84.08   0.00  29.98
   3_bss: 200.78   0.00  18.35 200.78   0.00  16.21  84.08   0.00  29.98
   3_xyz: 200.78   0.00  18.35 200.78   0.00  16.21  84.08   0.00  29.98
   3_adp: 112.52   0.00  18.59 112.52   0.00  14.25  95.45   0.00  42.27
   3_occ: 112.52   0.00  18.59 112.52   0.00  14.25  95.45   0.00  42.27
   4_bss: 112.52   0.00  18.59 112.52   0.00  14.25  95.45   0.00  42.27
   4_xyz: 112.52   0.00  18.59 112.52   0.00  14.25  95.45   0.00  42.27
   4_adp:  93.52   0.00  17.21  83.77   0.00  12.36  93.52   2.60  43.60
   4_occ:  93.52   0.00  17.21  83.77   0.00  12.36  93.52   2.60  43.60
   5_bss:  93.52   0.00  17.21  83.77   0.00  12.36  93.52   2.60  43.60
   5_xyz:  93.52   0.00  17.21  83.77   0.00  12.36  93.52   2.60  43.60
   5_adp:  99.53   0.00  17.37  93.39   0.00  11.95  99.53   4.88  46.92
   5_occ:  99.53   0.00  17.37  93.39   0.00  11.95  99.53   4.88  46.92
   5_bss:  99.54   0.00  17.38  93.39   0.00  11.95  99.54   4.88  46.93
------------------------------------------------------------------------
 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:    1.319    0.019    0.423
   1_adp:    1.319    0.019    0.423
   1_occ:    1.319    0.019    0.423
   2_bss:    1.319    0.019    0.423
   2_xyz:    1.731    0.026    0.637
   2_adp:    1.731    0.026    0.637
   2_occ:    1.731    0.026    0.637
   3_bss:    1.731    0.026    0.637
   3_xyz:    1.940    0.046    0.782
   3_adp:    1.940    0.046    0.782
   3_occ:    1.940    0.046    0.782
   4_bss:    1.940    0.046    0.782
   4_xyz:    1.863    0.069    0.876
   4_adp:    1.863    0.069    0.876
   4_occ:    1.863    0.069    0.876
   5_bss:    1.863    0.069    0.876
   5_xyz:    1.905    0.097    0.922
   5_adp:    1.905    0.097    0.922
   5_occ:    1.905    0.097    0.922
   5_bss:    1.905    0.097    0.922
------------------------------------------------------------------------

CPU time actual refinement: 355.59


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/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_989/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_989/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 355.43 
  Macro-tasks:
    bulk solvent and scale       = 42.49  
    individual site refinement   = 150.45 
    weights calculation          = 33.09  
    collect and process          = 6.30   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 232.45 
  Micro-tasks:
    mask                            = 3.09   
    f_calc                          = 113.95 
    alpha_beta                      = 8.18   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 122.58 
    fmodel                         = 7.20   
    r_factors                      = 0.23   
    phase_errors                   = 9.79   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 266.42 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.033 micro seconds
Total CPU time: 6.15 minutes
from_scatterers_fft:    621 calls, 113.57 s
gradients_fft:          565 calls, 109.79 s

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

# Date 2008-01-16 Time 02:55:52 PST -0800 (1200480952.09 s)
Start R-work = 0.5190, R-free = 0.5129 (no bulk solvent and anisotropic scale)
Final R-work = 0.1598, R-free = 0.2158 (no bulk solvent and anisotropic scale)

Start R-work = 0.5114, R-free = 0.5034
Final R-work = 0.1435, R-free = 0.1994