# Date 2008-01-16 Time 03:07:26 PST -0800 (1200481646.30 s)
#phil __OFF__

Command line arguments: "../1107.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 22755
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1107

-------------------------------------------------------------------------------
  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: (71.655, 45.9914, 87.2539, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 45.9914, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2528 1.96416
Completeness in resolution range: 0.925406
Completeness with d_max=infinity: 0.922791

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2528
                             d_min =   1.9642

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: (71.655, 45.9914, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2528 1.96416
Completeness in resolution range: 0.925406
Completeness with d_max=infinity: 0.922791

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2532 -  4.2049 [2222/2249]  2000   222  10.0%
  bin  2:  4.2049 -  3.3492 [2140/2160]  1928   212   9.9%
  bin  3:  3.3492 -  2.9292 [2106/2125]  1893   213  10.1%
  bin  4:  2.9292 -  2.6629 [2077/2107]  1865   212  10.2%
  bin  5:  2.6629 -  2.4729 [2088/2107]  1890   198   9.5%
  bin  6:  2.4729 -  2.3277 [2079/2104]  1862   217  10.4%
  bin  7:  2.3277 -  2.2115 [2044/2072]  1835   209  10.2%
  bin  8:  2.2115 -  2.1155 [2052/2088]  1851   201   9.8%
  bin  9:  2.1155 -  2.0342 [2033/2087]  1838   195   9.6%
  bin 10:  2.0342 -  1.9642 [ 748/2069]   668    80  10.7%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/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: 0.15 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: 35
        2.42 -     3.04: 2196
        3.04 -     3.66: 4689
        3.66 -     4.28: 8995
        4.28 -     4.90: 12264
  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
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.812 3.040 -x+1/2,-y+1,z+1/2
  " 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
  " N   ASN A 148 " - " O   HOH Z 138 "  2.019 3.120 x,y-1,z
  ... (remaining 28174 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_1107/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/model_refine_001.geo

CPU time processing inputs: 9.11


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 45.9914 87.2539 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 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5028   r_free= 0.4934   ksol= 0.00   Bsol= 0.00   scale= 0.772    |
|                                                                             |
| 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:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.303959                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2532 -  4.6909 0.99   1440  161 0.4264 0.4132      6.6415      6.6449|
|  2:  4.6909 -  3.7414 0.99   1393  154 0.4362 0.4201       6.862      6.8253|
|  3:  3.7414 -  3.2738 0.99   1353  149 0.4632 0.4462      6.6884      6.6874|
|  4:  3.2738 -  2.9769 0.99   1364  153 0.4959 0.4851      6.5474      6.5203|
|  5:  2.9769 -  2.7649 0.99   1348  147 0.5354 0.5129      6.3847       6.401|
|  6:  2.7649 -  2.6027 0.99   1340  152 0.5301 0.5327      6.2875      6.2247|
|  7:  2.6027 -  2.4729 0.99   1338  141 0.5499 0.4842      6.2453      6.1671|
|  8:  2.4729 -  2.3657 0.98   1321  154 0.5460 0.5373      6.1797      6.2002|
|  9:  2.3657 -  2.2749 0.98   1321  146 0.5481 0.5260      6.1368      6.1931|
| 10:  2.2749 -  2.1967 1.00   1323  156 0.5286 0.5228      6.0747      6.0539|
| 11:  2.1967 -  2.1282 0.98   1309  138 0.5259 0.5671       6.045      6.0824|
| 12:  2.1282 -  2.0675 0.98   1319  149 0.5464 0.5652      5.9403      5.9532|
| 13:  2.0675 -  2.0132 0.87   1163  127 0.5519 0.5112      5.8841      5.7936|
| 14:  2.0132 -  1.9642 0.22    298   32 0.5621 0.5039       5.872      5.8946|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2532 -  4.6909  1440   161  0.66  37.79   0.77     0.72      86785.28|
|  2:  4.6909 -  3.7414  1393   154  0.67  37.63   0.84     0.75     121651.39|
|  3:  3.7414 -  3.2738  1353   149  0.54  49.01   0.83     0.67     131853.34|
|  4:  3.2738 -  2.9769  1364   153  0.43  57.17   0.75     0.54     120169.48|
|  5:  2.9769 -  2.7649  1348   147  0.33  65.21   0.71     0.42      97324.94|
|  6:  2.7649 -  2.6027  1340   152  0.31  66.38   0.70     0.38      81468.12|
|  7:  2.6027 -  2.4729  1338   141  0.28  69.39   0.72     0.33      71745.74|
|  8:  2.4729 -  2.3657  1321   154  0.25  70.99   0.71     0.31      65927.37|
|  9:  2.3657 -  2.2749  1321   146  0.23  73.01   0.72     0.27      61698.08|
| 10:  2.2749 -  2.1967  1323   156  0.23  73.23   0.74     0.28      56017.02|
| 11:  2.1967 -  2.1282  1309   138  0.21  74.27   0.75     0.27      54429.81|
| 12:  2.1282 -  2.0675  1319   149  0.21  74.42   0.73     0.28      48158.77|
| 13:  2.0675 -  2.0132  1163   127  0.24  72.22   0.70     0.32      40791.28|
| 14:  2.0132 -  1.9642   298    32  0.36  62.87   0.70     0.40      29166.88|
|alpha:            min =        0.27 max =            0.75 mean =         0.43|
|beta:             min =    29166.88 max =       131853.34 mean =     79790.29|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           90.00 mean =        62.74|
|phase err.(test): min =        0.00 max =           89.97 mean =        62.82|
|-----------------------------------------------------------------------------|

============================== 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 = 21.304663             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.746   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.808028              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.651   (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:       32 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      168 |
| 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:     1504 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2638 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3917 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5055 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6520 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7665 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.934 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       1.974 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    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 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5062   r_free= 0.4956   ksol= 0.00   Bsol= 0.00   scale= 0.744    |
|                                                                             |
| 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:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.304661                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4950   r_free= 0.4812   ksol= 0.30   Bsol= 20.00   scale= 0.946   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.52,8.08,7.52,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.299837                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.441763             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.802   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.748707              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.786   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4950      final r-factor (work) = 0.4291          |
| start r-factor (free) = 0.4812      final r-factor (free) = 0.4466          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 108.8473 = 17.44 * 0.50 * 6.2968 + 1.00 * 53.9338                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 54.5985 = 17.44 * 0.50 * 6.2432 + 1.00 * 0.1519                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4291      final r-factor (work) = 0.3870          |
| start r-factor (free) = 0.4466      final r-factor (free) = 0.4491          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.9321 = 1.75 * 1.00 * 6.2432 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8396 = 1.75 * 1.00 * 6.1856 + 1.00 * 0.0229                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.96   16.86    None  None   None       |
|    all(noH): 2823   0      0.00    90.96   16.86    None  None   None       |
|    Sol.    : 438    0      0.00    90.96   26.75    None  None   None       |
|    Mac.    : 2385   0      0.00    86.44   15.04    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 -   9.096:  945   |   5:    45.480 -  54.576:   84        |
|      1:     9.096 -  18.192:  828   |   6:    54.576 -  63.672:   32        |
|      2:    18.192 -  27.288:  508   |   7:    63.672 -  72.768:   10        |
|      3:    27.288 -  36.384:  263   |   8:    72.768 -  81.864:    4        |
|      4:    36.384 -  45.480:  146   |   9:    81.864 -  90.960:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3870 r_free = 0.4491             target_work(ml) = 6.180         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3864 r_free = 0.4490             target_work(ml) = 6.179         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3864   r_free= 0.4490   ksol= 0.30   Bsol= 20.00   scale= 1.108   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.52,8.08,7.52,0.00,0.00,0.00); trace/3= 7.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.179335                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3848   r_free= 0.4467   ksol= 0.35   Bsol= 55.06   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.57,4.48,4.38,0.00,0.00,0.00); trace/3= 4.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.180821                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.951259              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.023  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.677001              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.304  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3848      final r-factor (work) = 0.3256          |
| start r-factor (free) = 0.4467      final r-factor (free) = 0.3929          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.8164 = 8.95 * 0.50 * 6.1811 + 1.00 * 0.1519                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.4763 = 8.95 * 0.50 * 6.1195 + 1.00 * 0.0879                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3256      final r-factor (work) = 0.3075          |
| start r-factor (free) = 0.3929      final r-factor (free) = 0.3760          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1658 = 0.68 * 1.00 * 6.1195 + 1.00 * 0.0229                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0993 = 0.68 * 1.00 * 6.0366 + 1.00 * 0.0125                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    74.62   15.90    None  None   None       |
|    all(noH): 2823   0      0.00    74.62   15.90    None  None   None       |
|    Sol.    : 438    0      0.00    74.62   31.16    None  None   None       |
|    Mac.    : 2385   0      0.00    69.88   13.09    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 -   7.462:  833   |   5:    37.309 -  44.770:  109        |
|      1:     7.462 -  14.924:  788   |   6:    44.770 -  52.232:   52        |
|      2:    14.924 -  22.385:  521   |   7:    52.232 -  59.694:   30        |
|      3:    22.385 -  29.847:  300   |   8:    59.694 -  67.156:   15        |
|      4:    29.847 -  37.309:  168   |   9:    67.156 -  74.617:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3075 r_free = 0.3760             target_work(ml) = 6.019         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3074 r_free = 0.3750             target_work(ml) = 6.018         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3074   r_free= 0.3750   ksol= 0.35   Bsol= 55.06   scale= 1.066   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.57,4.48,4.38,0.00,0.00,0.00); trace/3= 4.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.017537                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3067   r_free= 0.3732   ksol= 0.34   Bsol= 55.06   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.26,2.07,2.75,0.00,0.00,0.00); trace/3= 2.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.017448                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.866110              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.073   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.373071              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.101  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3067      final r-factor (work) = 0.2359          |
| start r-factor (free) = 0.3732      final r-factor (free) = 0.2965          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.8119 = 6.87 * 0.50 * 6.0366 + 1.00 * 0.0879                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.4104 = 6.87 * 0.50 * 5.9198 + 1.00 * 0.0873                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2359      final r-factor (work) = 0.2145          |
| start r-factor (free) = 0.2965      final r-factor (free) = 0.2748          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2212 = 0.37 * 1.00 * 5.9198 + 1.00 * 0.0126                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1554 = 0.37 * 1.00 * 5.7504 + 1.00 * 0.0101                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    76.87   15.45    None  None   None       |
|    all(noH): 2823   0      0.00    76.87   15.45    None  None   None       |
|    Sol.    : 438    0      2.16    73.86   35.99    None  None   None       |
|    Mac.    : 2385   0      0.00    76.87   11.68    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 -   7.687:  921   |   5:    38.434 -  46.121:  131        |
|      1:     7.687 -  15.374:  958   |   6:    46.121 -  53.808:   66        |
|      2:    15.374 -  23.061:  376   |   7:    53.808 -  61.495:   40        |
|      3:    23.061 -  30.747:  181   |   8:    61.495 -  69.181:    6        |
|      4:    30.747 -  38.434:  138   |   9:    69.181 -  76.868:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2145 r_free = 0.2748             target_work(ml) = 5.712         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2141 r_free = 0.2742             target_work(ml) = 5.710         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2141   r_free= 0.2742   ksol= 0.34   Bsol= 55.06   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.26,2.07,2.75,0.00,0.00,0.00); trace/3= 2.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.710383                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2129   r_free= 0.2732   ksol= 0.34   Bsol= 63.51   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.62,0.26,1.62,0.00,0.00,0.00); trace/3= 0.83                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.710091                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.179365              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.871  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.493695              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.507  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2129      final r-factor (work) = 0.1698          |
| start r-factor (free) = 0.2732      final r-factor (free) = 0.2204          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.2366 = 3.18 * 0.50 * 5.7554 + 1.00 * 0.0873                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.9827 = 3.18 * 0.50 * 5.6133 + 1.00 * 0.0594                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1698      final r-factor (work) = 0.1581          |
| start r-factor (free) = 0.2204      final r-factor (free) = 0.2138          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7812 = 0.49 * 1.00 * 5.6133 + 1.00 * 0.0100                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7134 = 0.49 * 1.00 * 5.4738 + 1.00 * 0.0111                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    78.42   15.41    None  None   None       |
|    all(noH): 2823   0      0.00    78.42   15.41    None  None   None       |
|    Sol.    : 438    0      4.37    74.85   38.36    None  None   None       |
|    Mac.    : 2385   0      0.00    78.42   11.20    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 -   7.842: 1014   |   5:    39.210 -  47.052:  129        |
|      1:     7.842 -  15.684:  972   |   6:    47.052 -  54.894:   82        |
|      2:    15.684 -  23.526:  301   |   7:    54.894 -  62.736:   50        |
|      3:    23.526 -  31.368:  135   |   8:    62.736 -  70.577:   11        |
|      4:    31.368 -  39.210:  124   |   9:    70.577 -  78.419:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1581 r_free = 0.2138             target_work(ml) = 5.458         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1581 r_free = 0.2136             target_work(ml) = 5.457         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1581   r_free= 0.2136   ksol= 0.34   Bsol= 63.51   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.62,0.26,1.62,0.00,0.00,0.00); trace/3= 0.83                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.457353                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1583   r_free= 0.2133   ksol= 0.32   Bsol= 54.88   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.27,-0.40,1.32,-0.00,0.00,0.00); trace/3= 0.40                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.456548                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.661329              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.714  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 4.800250              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.329  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1583      final r-factor (work) = 0.1373          |
| start r-factor (free) = 0.2133      final r-factor (free) = 0.1906          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.3449 = 2.66 * 0.50 * 5.4751 + 1.00 * 0.0594                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2504 = 2.66 * 0.50 * 5.4011 + 1.00 * 0.0633                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1373      final r-factor (work) = 0.1310          |
| start r-factor (free) = 0.1906      final r-factor (free) = 0.1854          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 25.9378 = 4.80 * 1.00 * 5.4011 + 1.00 * 0.0110                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 25.5152 = 4.80 * 1.00 * 5.3124 + 1.00 * 0.0145                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.91  16.27    None  None   None       |
|    all(noH): 2823   0      0.00    102.91  16.27    None  None   None       |
|    Sol.    : 438    0      4.08    102.91  44.32    None  None   None       |
|    Mac.    : 2385   0      0.00    96.12   11.11    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.291: 1507   |   5:    51.453 -  61.744:   98        |
|      1:    10.291 -  20.581:  713   |   6:    61.744 -  72.034:   67        |
|      2:    20.581 -  30.872:  192   |   7:    72.034 -  82.325:   36        |
|      3:    30.872 -  41.162:  116   |   8:    82.325 -  92.615:    8        |
|      4:    41.162 -  51.453:   83   |   9:    92.615 - 102.906:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1310 r_free = 0.1854             target_work(ml) = 5.297         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1309 r_free = 0.1853             target_work(ml) = 5.297         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1309   r_free= 0.1853   ksol= 0.32   Bsol= 54.88   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.27,-0.40,1.32,-0.00,0.00,0.00); trace/3= 0.40                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.297063                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2532 -  4.6909 0.99   1440  161 0.0983 0.1395      5.3984      5.6136|
|  2:  4.6909 -  3.7414 0.99   1393  154 0.0901 0.1197      5.4939      5.6933|
|  3:  3.7414 -  3.2738 0.99   1353  149 0.1203 0.1682      5.5713      5.8989|
|  4:  3.2738 -  2.9769 0.99   1364  153 0.1463 0.1889       5.585      5.7294|
|  5:  2.9769 -  2.7649 0.99   1348  147 0.1565 0.2131      5.4759      5.7391|
|  6:  2.7649 -  2.6027 0.99   1340  152 0.1511 0.2313       5.369      5.6218|
|  7:  2.6027 -  2.4729 0.99   1338  141 0.1499 0.1933      5.3178      5.4678|
|  8:  2.4729 -  2.3657 0.98   1321  154 0.1438 0.2046      5.2446       5.492|
|  9:  2.3657 -  2.2749 0.98   1321  146 0.1481 0.2243      5.2158      5.4718|
| 10:  2.2749 -  2.1967 1.00   1323  156 0.1372 0.2001      5.1241       5.333|
| 11:  2.1967 -  2.1282 0.98   1309  138 0.1366 0.2138      5.0962      5.4754|
| 12:  2.1282 -  2.0675 0.98   1319  149 0.1399 0.2283      5.0463      5.3083|
| 13:  2.0675 -  2.0132 0.87   1163  127 0.1361 0.1927      4.9477      5.1546|
| 14:  2.0132 -  1.9642 0.22    298   32 0.1195 0.1787      4.8155      5.0676|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2532 -  4.6909  1440   161  0.93   9.84   0.97     0.95       8060.65|
|  2:  4.6909 -  3.7414  1393   154  0.95   8.95   1.02     1.01      10523.39|
|  3:  3.7414 -  3.2738  1353   149  0.92  13.22   1.04     1.04      12598.33|
|  4:  3.2738 -  2.9769  1364   153  0.89  17.11   1.02     1.00      13639.53|
|  5:  2.9769 -  2.7649  1348   147  0.88  18.83   1.01     0.99      11438.17|
|  6:  2.7649 -  2.6027  1340   152  0.86  20.13   0.98     0.94       9918.97|
|  7:  2.6027 -  2.4729  1338   141  0.87  19.13   0.99     0.96       8842.64|
|  8:  2.4729 -  2.3657  1321   154  0.87  19.76   0.98     0.93       7784.92|
|  9:  2.3657 -  2.2749  1321   146  0.86  20.24   1.00     0.93       7301.81|
| 10:  2.2749 -  2.1967  1323   156  0.87  19.42   0.99     0.95       6396.60|
| 11:  2.1967 -  2.1282  1309   138  0.87  20.06   0.99     0.93       6075.90|
| 12:  2.1282 -  2.0675  1319   149  0.86  20.44   1.00     0.99       5891.36|
| 13:  2.0675 -  2.0132  1163   127  0.86  21.02   0.98     0.95       4931.06|
| 14:  2.0132 -  1.9642   298    32  0.89  17.59   0.97     0.94       3730.55|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     3730.55 max =        13639.53 mean =      8702.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.98 mean =        17.43|
|phase err.(test): min =        0.00 max =           89.07 mean =        16.87|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1312   r_free= 0.1851   ksol= 0.32   Bsol= 59.20   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.12,-0.82,0.94,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.297158                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.25 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1312   r_free= 0.1851   ksol= 0.32   Bsol= 59.20   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.12,-0.82,0.94,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.297158                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2532 -  4.6909 0.99   1440  161 0.0994 0.1384      5.3983      5.6102|
|  2:  4.6909 -  3.7414 0.99   1393  154 0.0908 0.1193      5.4968      5.6932|
|  3:  3.7414 -  3.2738 0.99   1353  149 0.1206 0.1686      5.5734      5.9051|
|  4:  3.2738 -  2.9769 0.99   1364  153 0.1461 0.1898      5.5863      5.7325|
|  5:  2.9769 -  2.7649 0.99   1348  147 0.1564 0.2129      5.4762      5.7397|
|  6:  2.7649 -  2.6027 0.99   1340  152 0.1510 0.2306      5.3678      5.6191|
|  7:  2.6027 -  2.4729 0.99   1338  141 0.1499 0.1930      5.3164      5.4666|
|  8:  2.4729 -  2.3657 0.98   1321  154 0.1437 0.2041      5.2432      5.4913|
|  9:  2.3657 -  2.2749 0.98   1321  146 0.1481 0.2242       5.215      5.4711|
| 10:  2.2749 -  2.1967 1.00   1323  156 0.1371 0.2000      5.1236       5.333|
| 11:  2.1967 -  2.1282 0.98   1309  138 0.1366 0.2135      5.0964      5.4752|
| 12:  2.1282 -  2.0675 0.98   1319  149 0.1398 0.2283      5.0462      5.3081|
| 13:  2.0675 -  2.0132 0.87   1163  127 0.1361 0.1924      4.9475       5.154|
| 14:  2.0132 -  1.9642 0.22    298   32 0.1195 0.1787      4.8151      5.0682|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2532 -  4.6909  1440   161  0.93   9.73   0.97     0.94       7874.59|
|  2:  4.6909 -  3.7414  1393   154  0.95   8.91   1.02     1.01      10468.66|
|  3:  3.7414 -  3.2738  1353   149  0.92  13.25   1.04     1.04      12678.20|
|  4:  3.2738 -  2.9769  1364   153  0.89  17.19   1.02     1.00      13750.99|
|  5:  2.9769 -  2.7649  1348   147  0.88  18.85   1.01     0.99      11466.70|
|  6:  2.7649 -  2.6027  1340   152  0.86  20.10   0.98     0.94       9890.09|
|  7:  2.6027 -  2.4729  1338   141  0.87  19.09   1.00     0.97       8813.66|
|  8:  2.4729 -  2.3657  1321   154  0.87  19.72   0.98     0.94       7755.45|
|  9:  2.3657 -  2.2749  1321   146  0.86  20.22   1.00     0.93       7287.00|
| 10:  2.2749 -  2.1967  1323   156  0.87  19.41   1.00     0.95       6395.11|
| 11:  2.1967 -  2.1282  1309   138  0.87  20.07   0.99     0.93       6079.12|
| 12:  2.1282 -  2.0675  1319   149  0.86  20.45   1.00     0.99       5892.97|
| 13:  2.0675 -  2.0132  1163   127  0.86  21.02   0.98     0.95       4928.64|
| 14:  2.0132 -  1.9642   298    32  0.89  17.58   0.98     0.95       3727.64|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     3727.64 max =        13750.99 mean =      8691.99|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.96 mean =        17.42|
|phase err.(test): min =        0.00 max =           89.18 mean =        16.84|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.972)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.46    103.37  16.73    None  None   None       |
|    all(noH): 2823   0      0.46    103.37  16.73    None  None   None       |
|    Sol.    : 438    0      4.55    103.37  44.78    None  None   None       |
|    Mac.    : 2385   0      0.46    96.58   11.58    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:     0.462 -  10.753: 1507   |   5:    51.915 -  62.206:   98        |
|      1:    10.753 -  21.043:  713   |   6:    62.206 -  72.496:   67        |
|      2:    21.043 -  31.334:  192   |   7:    72.496 -  82.787:   36        |
|      3:    31.334 -  41.625:  116   |   8:    82.787 -  93.078:    8        |
|      4:    41.625 -  51.915:   83   |   9:    93.078 - 103.368:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 359         
Filter by distance & map next to the model:
   mapped sites are within: 0.527 - 5.683
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 353 from: 359
   mapped sites are within: 0.734 - 5.683

peak=    8.880 closest distance to " CB  VAL A 230 " =    1.469
peak=    7.189 closest distance to " CG2 VAL A 296 " =    1.241
peak=    6.853 closest distance to " O   HOH Z 130 " =    1.386
peak=    6.597 closest distance to " CG  ARG A 138 " =    1.239
peak=    6.595 closest distance to " CD2 LEU A   5 " =    1.322
peak=    6.173 closest distance to " O   HOH Z 268 " =    1.081
peak=    5.710 closest distance to " O   HOH Z  65 " =    1.366
peak=    5.495 closest distance to " O   HOH Z 222 " =    1.576
peak=    5.463 closest distance to " O   HOH Z  63 " =    1.648
peak=    5.436 closest distance to " NE2 GLN A  11 " =    1.163
peak=    5.397 closest distance to " NH1 ARG A 138 " =    1.044
peak=    5.334 closest distance to " CD  ARG A 138 " =    0.970
peak=    5.281 closest distance to " CD1AILE A 234 " =    1.078
peak=    5.046 closest distance to " O   HOH Z   7 " =    1.883
peak=    5.014 closest distance to " CG  PRO A  54 " =    1.465
peak=    4.972 closest distance to " CB  PRO A  54 " =    1.141
peak=    4.922 closest distance to " O   HOH Z  97 " =    1.514
peak=    4.798 closest distance to " O   HOH Z 232 " =    2.165
peak=    4.783 closest distance to " NZ BLYS A 290 " =    1.015
peak=    4.764 closest distance to " O   HOH Z 255 " =    1.069
peak=    4.743 closest distance to " CG  LEU A 228 " =    1.180
peak=    4.741 closest distance to " CB  VAL A 230 " =    1.245
peak=    4.738 closest distance to " CG  LEU A   5 " =    1.121
peak=    4.664 closest distance to " O   HOH Z 425 " =    1.733
peak=    4.641 closest distance to " O   PRO A 198 " =    1.350
peak=    4.637 closest distance to " O   HOH Z 287 " =    1.885
peak=    4.636 closest distance to " O   HOH Z 417 " =    1.551
peak=    4.611 closest distance to " O   HOH Z 427 " =    2.628
peak=    4.606 closest distance to " CB  SER A 216 " =    1.095
peak=    4.584 closest distance to " O   HOH Z 410 " =    1.745
peak=    4.529 closest distance to " O   HOH Z 403 " =    1.280
peak=    4.461 closest distance to " CB  GLN A 223 " =    1.504
peak=    4.456 closest distance to " O   HOH Z 139 " =    1.306
peak=    4.452 closest distance to " C   ASN A 209 " =    1.606
peak=    4.441 closest distance to " O   HOH Z 245 " =    1.226
peak=    4.439 closest distance to " O   HOH Z   9 " =    1.832
peak=    4.405 closest distance to " CB  ASN A 148 " =    1.466
peak=    4.366 closest distance to " O   HOH Z 117 " =    1.052
peak=    4.311 closest distance to " CG2 THR A 221 " =    1.320
peak=    4.266 closest distance to " CG  PRO A 198 " =    1.279
peak=    4.258 closest distance to " O   HOH Z 369 " =    2.238
peak=    4.232 closest distance to " O   HOH Z 127 " =    1.149
peak=    4.192 closest distance to " CD2 LEU A 228 " =    1.419
peak=    4.185 closest distance to " O   HOH Z  69 " =    2.265
peak=    4.166 closest distance to " O   HOH Z  61 " =    1.882
peak=    4.142 closest distance to " CG  LEU A 167 " =    1.322
peak=    4.124 closest distance to " CB  SER A  63 " =    1.371
peak=    4.118 closest distance to " NH1 ARG A  56 " =    1.189
peak=    4.115 closest distance to " O   HOH Z 144 " =    2.136
peak=    4.108 closest distance to " O   HOH Z 126 " =    2.286
peak=    4.091 closest distance to " O   HOH Z 133 " =    1.362
peak=    4.085 closest distance to " O   HOH Z  59 " =    1.839
peak=    4.083 closest distance to " O   HOH Z 401 " =    1.018
peak=    4.079 closest distance to " CE3 TRP A 274 " =    1.411
peak=    4.079 closest distance to " O   HOH Z 193 " =    1.718
peak=    4.074 closest distance to " O   HOH Z 385 " =    0.962
peak=    4.074 closest distance to " CG2 ILE A 234 " =    0.987
peak=    4.061 closest distance to " CB  SER A   3 " =    1.597
peak=    4.058 closest distance to " O   HOH Z 361 " =    1.390
peak=    4.052 closest distance to " O   HOH Z 298 " =    1.994
peak=    4.039 closest distance to " CB  GLN A 183 " =    1.256
peak=    4.018 closest distance to " O   HOH Z 373 " =    1.592
peak=    4.016 closest distance to " O   HOH Z 133 " =    2.619
peak=    4.013 closest distance to " CB  MET A  40 " =    0.875
peak=    4.011 closest distance to " O   HOH Z  39 " =    1.177
peak=    4.011 closest distance to " NH1AARG A 145 " =    1.170
peak=    4.003 closest distance to " CB  TRP A 266 " =    1.045
peak=    3.990 closest distance to " CD2 TRP A 179 " =    2.176
peak=    3.990 closest distance to " O   HOH Z 316 " =    3.054
peak=    3.984 closest distance to " CB  ASP A 124 " =    0.858
peak=    3.981 closest distance to " O   HOH Z 148 " =    1.543
peak=    3.979 closest distance to " O   HOH Z 425 " =    2.067
peak=    3.977 closest distance to " O   HOH Z 183 " =    1.350
peak=    3.972 closest distance to " O   HOH Z 427 " =    1.060
peak=    3.970 closest distance to " CA  ALA A  51 " =    1.116
peak=    3.968 closest distance to " O   HOH Z  68 " =    1.947
peak=    3.945 closest distance to " O   HOH Z 218 " =    2.100
peak=    3.935 closest distance to " O   HOH Z 414 " =    1.389
peak=    3.931 closest distance to " O   HOH Z 423 " =    1.780
peak=    3.931 closest distance to " O   HOH Z 392 " =    1.162
peak=    3.927 closest distance to " O   HOH Z 411 " =    3.090
peak=    3.926 closest distance to " O   HOH Z 225 " =    1.533
peak=    3.920 closest distance to " O   HOH Z 375 " =    0.983
peak=    3.915 closest distance to " CB  LYS A 290 " =    0.967
peak=    3.892 closest distance to " O   HOH Z 259 " =    2.438
peak=    3.890 closest distance to " CG  PRO A 280 " =    1.085
peak=    3.889 closest distance to " CB  LEU A 237 " =    0.885
peak=    3.849 closest distance to " O   HOH Z 360 " =    1.242
peak=    3.849 closest distance to " O   HOH Z   2 " =    1.740
peak=    3.840 closest distance to " O   HOH Z 258 " =    1.952
peak=    3.832 closest distance to " CZ3 TRP A 266 " =    1.260
peak=    3.826 closest distance to " CD BLYS A 290 " =    1.092
peak=    3.824 closest distance to " O   HOH Z  78 " =    1.674
peak=    3.822 closest distance to " CE3 TRP A  85 " =    1.088
peak=    3.818 closest distance to " CA  VAL A 296 " =    1.180
peak=    3.810 closest distance to " O   HOH Z 132 " =    1.204
peak=    3.810 closest distance to " CD  ARG A 159 " =    0.812
peak=    3.807 closest distance to " O   HOH Z 368 " =    3.490
peak=    3.806 closest distance to " O   HOH Z 424 " =    1.211
peak=    3.800 closest distance to " O   HOH Z 217 " =    2.765
peak=    3.799 closest distance to " O   HOH Z 236 " =    1.840
peak=    3.798 closest distance to " CG  PRO A 213 " =    1.298
peak=    3.797 closest distance to " O   HOH Z  57 " =    1.356
peak=    3.795 closest distance to " CD  ARG A 269 " =    1.007
peak=    3.794 closest distance to " O   HOH Z 186 " =    1.112
peak=    3.788 closest distance to " CD1 ILE A  33 " =    1.826
peak=    3.787 closest distance to " CA  ILE A 234 " =    1.093
peak=    3.785 closest distance to " CB  GLU A 128 " =    1.163
peak=    3.784 closest distance to " O   HOH Z 233 " =    1.307
peak=    3.780 closest distance to " CB  VAL A 202 " =    1.576
peak=    3.778 closest distance to " CG  PRO A 243 " =    1.058
peak=    3.751 closest distance to " OE2 GLU A   2 " =    1.993
peak=    3.745 closest distance to " ND1 HIS A  86 " =    1.863
peak=    3.741 closest distance to " O   HOH Z 373 " =    2.263
peak=    3.737 closest distance to " CE  MET A  93 " =    1.502
peak=    3.737 closest distance to " CD  ARG A  66 " =    2.415
peak=    3.732 closest distance to " N   TYR A  15 " =    1.011
peak=    3.726 closest distance to " O   HOH Z  56 " =    1.953
peak=    3.723 closest distance to " CZ  PHE A 218 " =    1.150
peak=    3.721 closest distance to " CG1 VAL A 296 " =    1.237
peak=    3.711 closest distance to " CB  GLU A 277 " =    3.815
peak=    3.709 closest distance to " O   HOH Z 422 " =    2.618
peak=    3.705 closest distance to " N   GLN A 278 " =    1.153
peak=    3.682 closest distance to " CD  GLN A 240 " =    1.767
peak=    3.673 closest distance to " O   HOH Z  30 " =    1.388
peak=    3.667 closest distance to " NH2AARG A 145 " =    1.137
peak=    3.666 closest distance to " O   HOH Z 154 " =    1.993
peak=    3.665 closest distance to " O   HOH Z  43 " =    1.182
peak=    3.663 closest distance to " CB  ASN A  39 " =    0.973
peak=    3.662 closest distance to " O   HOH Z 350 " =    1.498
peak=    3.661 closest distance to " CA  ILE A 106 " =    0.824
peak=    3.660 closest distance to " O   HOH Z 148 " =    2.465
peak=    3.655 closest distance to " CA  ASN A 127 " =    1.224
peak=    3.654 closest distance to " CB  MET A  47 " =    1.114
peak=    3.649 closest distance to " O   HOH Z 415 " =    1.105
peak=    3.648 closest distance to " O   HOH Z  91 " =    2.424
peak=    3.647 closest distance to " CB  VAL A 265 " =    1.397
peak=    3.628 closest distance to " CB  ARG A 275 " =    1.149
peak=    3.626 closest distance to " CG  LYS A  76 " =    1.773
peak=    3.609 closest distance to " CB  ASN A  60 " =    1.006
peak=    3.593 closest distance to " O   HOH Z  30 " =    2.249
peak=    3.586 closest distance to " O   HOH Z 438 " =    2.248
peak=    3.585 closest distance to " O   HOH Z 158 " =    2.795
peak=    3.583 closest distance to " CZ  PHE A 192 " =    0.936
peak=    3.583 closest distance to " O   HOH Z 143 " =    1.378
peak=    3.580 closest distance to " O   HOH Z 172 " =    2.283
peak=    3.579 closest distance to " CB  LEU A 228 " =    1.350
peak=    3.578 closest distance to " OD1 ASN A 217 " =    1.717
peak=    3.571 closest distance to " CG2 VAL A 268 " =    1.071
peak=    3.570 closest distance to " OG  SER A 276 " =    1.014
peak=    3.564 closest distance to " CB  ASP A  50 " =    1.259
peak=    3.560 closest distance to " O   HOH Z 111 " =    1.353
peak=    3.559 closest distance to " CB  VAL A 250 " =    1.108
peak=    3.554 closest distance to " O   HOH Z 389 " =    1.291
peak=    3.553 closest distance to " O   ASP A 132 " =    3.822
peak=    3.551 closest distance to " O   HOH Z  55 " =    1.971
peak=    3.548 closest distance to " ND1 HIS A  81 " =    1.750
peak=    3.546 closest distance to " O   HOH Z 222 " =    1.925
peak=    3.545 closest distance to " OG  SER A  62 " =    2.770
peak=    3.540 closest distance to " NE2 GLN A  58 " =    3.919
peak=    3.537 closest distance to " CE  LYS A  76 " =    0.854
peak=    3.531 closest distance to " NH2AARG A 190 " =    1.675
peak=    3.528 closest distance to " CG  GLN A  88 " =    1.032
peak=    3.519 closest distance to " O   HOH Z  88 " =    3.073
peak=    3.514 closest distance to " O   HOH Z 359 " =    1.296
peak=    3.514 closest distance to " CB  THR A  31 " =    1.618
peak=    3.506 closest distance to " CG1 ILE A 151 " =    1.118
peak=    3.506 closest distance to " O   HOH Z   1 " =    2.169
peak=    3.505 closest distance to " ND2 ASN A 249 " =    0.734
peak=    3.500 closest distance to " O   HOH Z  76 " =    1.140
peak=    3.499 closest distance to " CB  ASN A 142 " =    0.864
peak=    3.498 closest distance to " CG1 ILE A  33 " =    1.267
peak=    3.498 closest distance to " O   HOH Z 305 " =    3.379
peak=    3.496 closest distance to " O   HOH Z 170 " =    1.062
peak=    3.493 closest distance to " CB  ARG A 138 " =    1.422
peak=    3.489 closest distance to " O   HOH Z 272 " =    1.925
peak=    3.488 closest distance to " O   HOH Z 411 " =    1.443
peak=    3.488 closest distance to " CB  SER A 273 " =    0.899
peak=    3.486 closest distance to " O   HOH Z  80 " =    1.509
peak=    3.484 closest distance to " OG BSER A 210 " =    1.257
peak=    3.479 closest distance to " CE3 TRP A 274 " =    2.549
peak=    3.474 closest distance to " N   GLY A 136 " =    1.189
peak=    3.473 closest distance to " O   HOH Z 290 " =    1.130
peak=    3.473 closest distance to " O   ALA A 165 " =    1.465
peak=    3.470 closest distance to " OG BSER A 258 " =    0.922
peak=    3.470 closest distance to " CA  ASP A 124 " =    0.746
peak=    3.469 closest distance to " OG ASER A 212 " =    1.730
peak=    3.468 closest distance to " CE3 TRP A 150 " =    1.107
peak=    3.468 closest distance to " O   HOH Z 193 " =    1.575
peak=    3.465 closest distance to " CB  ALA A  43 " =    0.939
peak=    3.464 closest distance to " O   HOH Z 425 " =    2.087
peak=    3.459 closest distance to " O   HOH Z 380 " =    1.836
peak=    3.456 closest distance to " O   HOH Z 418 " =    0.992
peak=    3.456 closest distance to " O   HOH Z 238 " =    1.323
peak=    3.453 closest distance to " O   HOH Z 153 " =    3.785
peak=    3.452 closest distance to " CA  THR A 221 " =    0.938
peak=    3.448 closest distance to " O   HOH Z 132 " =    2.382
peak=    3.447 closest distance to " O   HOH Z  85 " =    1.865
peak=    3.442 closest distance to " CZ3 TRP A 123 " =    1.432
peak=    3.440 closest distance to " O   HOH Z 273 " =    1.368
peak=    3.439 closest distance to " CA  ALA A 160 " =    0.989
peak=    3.437 closest distance to " O   HOH Z 356 " =    1.264
peak=    3.434 closest distance to " O   HOH Z 109 " =    2.370
peak=    3.427 closest distance to " O   HOH Z 110 " =    1.623
peak=    3.421 closest distance to " CD1 LEU A   5 " =    1.318
peak=    3.421 closest distance to " O   HOH Z  26 " =    1.478
peak=    3.421 closest distance to " CA  ALA A 295 " =    0.998
peak=    3.418 closest distance to " CB  SER A 276 " =    1.158
peak=    3.417 closest distance to " O   HOH Z 146 " =    1.506
peak=    3.416 closest distance to " CB  ALA A 114 " =    1.621
peak=    3.416 closest distance to " O   HOH Z 310 " =    2.158
peak=    3.412 closest distance to " N   GLU A   2 " =    1.508
peak=    3.404 closest distance to " CZ3 TRP A 177 " =    0.988
peak=    3.403 closest distance to " CD1 LEU A 300 " =    1.192
peak=    3.400 closest distance to " N   SER A 271 " =    1.019
peak=    3.400 closest distance to " O   THR A 182 " =    1.692
peak=    3.396 closest distance to " OD1 ASP A 200 " =    1.473
peak=    3.395 closest distance to " O   HOH Z 180 " =    2.145
peak=    3.395 closest distance to " CB  THR A  52 " =    1.093
peak=    3.394 closest distance to " CB  ALA A  10 " =    1.036
peak=    3.391 closest distance to " O   HOH Z 384 " =    1.564
peak=    3.391 closest distance to " CB  GLU A 236 " =    1.364
peak=    3.389 closest distance to " CG  ARG A 159 " =    0.953
peak=    3.389 closest distance to " N   SER A  97 " =    0.761
peak=    3.384 closest distance to " O   HOH Z 128 " =    2.120
peak=    3.383 closest distance to " CB  TRP A 150 " =    0.960
peak=    3.381 closest distance to " CA  MET A  47 " =    1.277
peak=    3.374 closest distance to " O   GLY A 302 " =    2.382
peak=    3.372 closest distance to " O   HOH Z  44 " =    2.586
peak=    3.370 closest distance to " CA  SER A  87 " =    0.978
peak=    3.367 closest distance to " O   HOH Z 359 " =    4.066
peak=    3.362 closest distance to " CA  GLY A 267 " =    1.283
peak=    3.362 closest distance to " CB  TRP A 179 " =    1.520
peak=    3.359 closest distance to " O   THR A 294 " =    1.216
peak=    3.357 closest distance to " OE2 GLU A  53 " =    1.891
peak=    3.353 closest distance to " O   HOH Z 116 " =    1.433
peak=    3.353 closest distance to " C   VAL A 153 " =    1.175
peak=    3.352 closest distance to " O   THR A 220 " =    1.467
peak=    3.343 closest distance to " O   HOH Z 357 " =    2.010
peak=    3.343 closest distance to " O   HOH Z 217 " =    1.622
peak=    3.342 closest distance to " O   HOH Z 371 " =    2.794
peak=    3.335 closest distance to " O   ALA A 233 " =    1.829
peak=    3.333 closest distance to " OE2 GLU A   2 " =    2.169
peak=    3.332 closest distance to " O   HOH Z 207 " =    2.792
peak=    3.331 closest distance to " NH2BARG A 190 " =    1.407
peak=    3.330 closest distance to " O   HOH Z 406 " =    1.759
peak=    3.319 closest distance to " N   CYS A 260 " =    0.934
peak=    3.319 closest distance to " CG BARG A 102 " =    2.025
peak=    3.318 closest distance to " O   HOH Z 325 " =    1.974
peak=    3.316 closest distance to " O   HOH Z 195 " =    1.721
peak=    3.316 closest distance to " N   PHE A 130 " =    1.284
peak=    3.315 closest distance to " CB  HIS A 108 " =    0.857
peak=    3.313 closest distance to " CG  MET A 188 " =    0.870
peak=    3.307 closest distance to " CG2 VAL A 257 " =    0.946
peak=    3.306 closest distance to " O   HOH Z 419 " =    1.752
peak=    3.305 closest distance to " CG2 ILE A 109 " =    0.953
peak=    3.304 closest distance to " O   HOH Z  59 " =    2.386
peak=    3.303 closest distance to " CA  TYR A 116 " =    1.448
peak=    3.302 closest distance to " CD1 LEU A 167 " =    1.342
peak=    3.301 closest distance to " CB  LYS A 117 " =    1.206
peak=    3.298 closest distance to " CZ  PHE A  38 " =    1.298
peak=    3.293 closest distance to " O   HOH Z 119 " =    1.542
peak=    3.292 closest distance to " NE2 GLN A  58 " =    5.683
peak=    3.287 closest distance to " O   HOH Z  78 " =    2.124
peak=    3.285 closest distance to " CZ3 TRP A  92 " =    1.115
peak=    3.279 closest distance to " CB  TYR A 169 " =    0.922
peak=    3.279 closest distance to " CA  ALA A  21 " =    1.153
peak=    3.276 closest distance to " CA  GLU A 152 " =    1.020
peak=    3.272 closest distance to " O   HOH Z 374 " =    0.972
peak=    3.269 closest distance to " O   HOH Z 156 " =    2.855
peak=    3.268 closest distance to " CA  LEU A 282 " =    1.152
peak=    3.265 closest distance to " NE2 GLN A  89 " =    1.626
peak=    3.259 closest distance to " O   HOH Z 145 " =    2.339
peak=    3.257 closest distance to " CA  ARG A 156 " =    1.065
peak=    3.255 closest distance to " CG  GLN A  89 " =    1.496
peak=    3.254 closest distance to " CG  LEU A 101 " =    1.201
peak=    3.254 closest distance to " CB  ARG A  79 " =    1.251
peak=    3.253 closest distance to " O   HOH Z 368 " =    2.022
peak=    3.253 closest distance to " OG BSER A 134 " =    2.597
peak=    3.251 closest distance to " O   HOH Z 145 " =    2.481
peak=    3.251 closest distance to " CA  ARG A  36 " =    1.226
peak=    3.250 closest distance to " CA  ALA A 299 " =    0.955
peak=    3.250 closest distance to " NE AARG A 275 " =    1.601
peak=    3.248 closest distance to " O   HOH Z 352 " =    1.687
peak=    3.247 closest distance to " O   HOH Z 211 " =    1.053
peak=    3.242 closest distance to " CB  SER A 210 " =    0.991
peak=    3.242 closest distance to " CB  GLU A 175 " =    1.102
peak=    3.236 closest distance to " O   MET A 105 " =    1.751
peak=    3.236 closest distance to " CA  ARG A 139 " =    1.034
peak=    3.234 closest distance to " ND2 ASN A  60 " =    1.290
peak=    3.233 closest distance to " O   HOH Z 215 " =    1.439
peak=    3.232 closest distance to " O   HOH Z 201 " =    1.664
peak=    3.226 closest distance to " O   TYR A 116 " =    1.200
peak=    3.224 closest distance to " O   HOH Z 171 " =    1.833
peak=    3.222 closest distance to " OD2 ASP A  65 " =    3.017
peak=    3.218 closest distance to " O   HOH Z 405 " =    1.604
peak=    3.211 closest distance to " N   ARG A 156 " =    1.337
peak=    3.211 closest distance to " CA  ARG A 159 " =    1.371
peak=    3.208 closest distance to " CG  LYS A 119 " =    1.321
peak=    3.207 closest distance to " C   PRO A  54 " =    0.798
peak=    3.204 closest distance to " CA  ASN A 284 " =    0.997
peak=    3.202 closest distance to " CA  ASN A 215 " =    1.165
peak=    3.201 closest distance to " CA  ARG A 195 " =    1.351
peak=    3.200 closest distance to " O   HOH Z 193 " =    1.923
peak=    3.199 closest distance to " CG2 THR A 279 " =    0.962
peak=    3.198 closest distance to " O   HOH Z 362 " =    1.960
peak=    3.197 closest distance to " O   HOH Z  98 " =    1.804
peak=    3.193 closest distance to " CG2 VAL A 202 " =    1.362
peak=    3.188 closest distance to " O   HOH Z  88 " =    3.376
peak=    3.187 closest distance to " OD1 ASN A  45 " =    1.458
peak=    3.186 closest distance to " C   ASP A 298 " =    1.546
peak=    3.183 closest distance to " O   ASP A 200 " =    1.470
peak=    3.181 closest distance to " O   HOH Z 392 " =    1.854
peak=    3.175 closest distance to " CD  ARG A 195 " =    3.677
peak=    3.172 closest distance to " CD  LYS A 119 " =    1.371
peak=    3.171 closest distance to " OE1 GLU A   2 " =    1.484
peak=    3.168 closest distance to " CA  THR A 264 " =    0.822
peak=    3.166 closest distance to " CB  ALA A 104 " =    0.791
peak=    3.165 closest distance to " O   HOH Z 409 " =    2.143
peak=    3.163 closest distance to " CB  ALA A   1 " =    4.836
peak=    3.162 closest distance to " CA  LEU A 261 " =    1.377
peak=    3.161 closest distance to " CA  TYR A  30 " =    1.038
peak=    3.153 closest distance to " O   HOH Z 124 " =    1.717
peak=    3.151 closest distance to " CA  MET A 105 " =    0.883
peak=    3.143 closest distance to " CB  ASN A 110 " =    1.128
peak=    3.142 closest distance to " N   ALA A 256 " =    0.938
peak=    3.142 closest distance to " CG  GLU A 277 " =    1.993
peak=    3.138 closest distance to " CB  ASN A 285 " =    0.987
peak=    3.136 closest distance to " CB  ALA A 114 " =    0.849
peak=    3.134 closest distance to " O   HOH Z 115 " =    1.899
peak=    3.134 closest distance to " CB  GLN A  88 " =    1.487
peak=    3.134 closest distance to " NH1 ARG A  14 " =    1.083
peak=    3.132 closest distance to " CB  SER A  62 " =    1.127
peak=    3.129 closest distance to " O   HOH Z 368 " =    4.438
peak=    3.127 closest distance to " O   HOH Z 273 " =    2.766
peak=    3.120 closest distance to " O   HOH Z 298 " =    2.659
peak=    3.118 closest distance to " CB  ALA A  34 " =    1.244
peak=    3.117 closest distance to " OG1 THR A 157 " =    1.033
peak=    3.117 closest distance to " O   HOH Z 244 " =    2.003
peak=    3.116 closest distance to " O   HOH Z 112 " =    1.018
peak=    3.101 closest distance to " CG  GLN A 278 " =    1.162
peak=    3.100 closest distance to " N   VAL A 125 " =    1.540
peak=    3.095 closest distance to " O   HOH Z 186 " =    2.868
peak=    3.089 closest distance to " O   HOH Z  10 " =    1.778
peak=    3.085 closest distance to " CB  ALA A 248 " =    1.344
peak=    3.083 closest distance to " O   HOH Z 407 " =    1.779
peak=    3.074 closest distance to " C   GLN A  73 " =    1.089
peak=    3.073 closest distance to " CG1 ILE A  49 " =    1.663
peak=    3.055 closest distance to " O   HOH Z  28 " =    1.247
peak=    3.050 closest distance to " O   HOH Z 130 " =    3.303
peak=    3.049 closest distance to " O   HOH Z 385 " =    3.717
peak=    3.048 closest distance to " O   HOH Z 104 " =    1.456
peak=    3.031 closest distance to " O   HOH Z 374 " =    2.641

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 216         
Filter by distance & map next to the model:
   mapped sites are within: 0.745 - 5.768
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 215 from: 216
   mapped sites are within: 0.745 - 5.768

peak=   -5.520 closest distance to " CD  ARG A 138 " =    1.141
peak=   -4.549 closest distance to " CG2 VAL A 230 " =    1.140
peak=   -4.472 closest distance to " OE1 GLN A  88 " =    0.974
peak=   -4.215 closest distance to " OG BSER A 134 " =    1.716
peak=   -4.212 closest distance to " O   HOH Z  39 " =    0.921
peak=   -4.212 closest distance to " CG  ARG A 219 " =    2.469
peak=   -4.207 closest distance to " N   THR A 157 " =    1.579
peak=   -4.116 closest distance to " O   PRO A 198 " =    1.336
peak=   -4.109 closest distance to " CG  MET A 105 " =    0.977
peak=   -4.058 closest distance to " CB  ASP A  27 " =    2.516
peak=   -4.046 closest distance to " O   HOH Z 415 " =    1.062
peak=   -4.027 closest distance to " CD  ARG A  14 " =    3.195
peak=   -3.944 closest distance to " CB  VAL A 230 " =    0.975
peak=   -3.927 closest distance to " CG  GLN A  88 " =    0.864
peak=   -3.913 closest distance to " OG  SER A  87 " =    1.380
peak=   -3.853 closest distance to " O   HOH Z 411 " =    5.141
peak=   -3.845 closest distance to " CD  LYS A 289 " =    2.276
peak=   -3.833 closest distance to " O   HOH Z 389 " =    2.293
peak=   -3.828 closest distance to " NH2 ARG A  79 " =    2.078
peak=   -3.822 closest distance to " O   HOH Z 286 " =    1.668
peak=   -3.780 closest distance to " O   HOH Z 166 " =    1.530
peak=   -3.769 closest distance to " CB  ALA A  43 " =    2.575
peak=   -3.762 closest distance to " CA  GLY A 203 " =    2.384
peak=   -3.760 closest distance to " OG  SER A  28 " =    1.976
peak=   -3.760 closest distance to " CB  ALA A 291 " =    1.940
peak=   -3.758 closest distance to " CG2 ILE A 151 " =    2.551
peak=   -3.753 closest distance to " CD  ARG A 156 " =    1.895
peak=   -3.750 closest distance to " O   HOH Z 377 " =    1.795
peak=   -3.748 closest distance to " OG  SER A  97 " =    2.015
peak=   -3.748 closest distance to " OE1 GLU A 277 " =    2.386
peak=   -3.745 closest distance to " O   HOH Z 350 " =    1.622
peak=   -3.736 closest distance to " O   HOH Z 111 " =    1.848
peak=   -3.720 closest distance to " CD2 TYR A 116 " =    2.314
peak=   -3.717 closest distance to " OH  TYR A 214 " =    1.081
peak=   -3.710 closest distance to " CA  GLY A 133 " =    2.018
peak=   -3.709 closest distance to " CB  PHE A 130 " =    1.311
peak=   -3.702 closest distance to " CB  ALA A   9 " =    2.531
peak=   -3.699 closest distance to " CG1 VAL A 112 " =    3.174
peak=   -3.693 closest distance to " OH  TYR A 247 " =    1.524
peak=   -3.686 closest distance to " N   ALA A  43 " =    2.708
peak=   -3.661 closest distance to " O   HOH Z 198 " =    2.449
peak=   -3.646 closest distance to " NH2AARG A 275 " =    5.768
peak=   -3.645 closest distance to " OG ASER A 134 " =    1.072
peak=   -3.640 closest distance to " O   ARG A 145 " =    1.381
peak=   -3.624 closest distance to " CD1 LEU A   5 " =    2.555
peak=   -3.623 closest distance to " CD2 LEU A   5 " =    0.946
peak=   -3.622 closest distance to " CB  SER A 271 " =    1.104
peak=   -3.589 closest distance to " O   HOH Z 216 " =    1.548
peak=   -3.587 closest distance to " O   HOH Z 318 " =    1.772
peak=   -3.579 closest distance to " CE2 TYR A  30 " =    2.642
peak=   -3.576 closest distance to " O   HOH Z 389 " =    1.213
peak=   -3.573 closest distance to " CA  GLY A  91 " =    2.219
peak=   -3.562 closest distance to " CG  PRO A 163 " =    2.509
peak=   -3.558 closest distance to " CB  ALA A 227 " =    2.395
peak=   -3.556 closest distance to " OE1 GLN A  88 " =    1.501
peak=   -3.551 closest distance to " O   ALA A   1 " =    1.168
peak=   -3.545 closest distance to " NE2 GLN A 223 " =    1.530
peak=   -3.543 closest distance to " CG BLYS A 290 " =    0.966
peak=   -3.542 closest distance to " O   HOH Z 385 " =    0.953
peak=   -3.532 closest distance to " C   ASP A  50 " =    1.681
peak=   -3.520 closest distance to " O   SER A 135 " =    1.520
peak=   -3.518 closest distance to " O   HOH Z 185 " =    2.183
peak=   -3.516 closest distance to " CG  TRP A 266 " =    1.812
peak=   -3.507 closest distance to " O   SER A  22 " =    2.897
peak=   -3.501 closest distance to " OD1 ASP A 191 " =    1.853
peak=   -3.500 closest distance to " O   HOH Z 325 " =    1.664
peak=   -3.498 closest distance to " CG  ARG A 138 " =    0.983
peak=   -3.494 closest distance to " CB  ALA A 248 " =    1.953
peak=   -3.493 closest distance to " OG  SER A 245 " =    1.396
peak=   -3.486 closest distance to " CG2 VAL A 296 " =    1.763
peak=   -3.483 closest distance to " OE1 GLN A 278 " =    1.153
peak=   -3.483 closest distance to " O   HOH Z 131 " =    3.828
peak=   -3.478 closest distance to " O   GLY A  80 " =    2.505
peak=   -3.472 closest distance to " C   ASN A 285 " =    2.345
peak=   -3.469 closest distance to " O   HOH Z 359 " =    1.591
peak=   -3.462 closest distance to " O   PRO A 163 " =    1.826
peak=   -3.459 closest distance to " CB  PRO A 163 " =    2.271
peak=   -3.455 closest distance to " O   HOH Z 163 " =    1.798
peak=   -3.450 closest distance to " O   TRP A  70 " =    1.566
peak=   -3.450 closest distance to " O   HOH Z 108 " =    1.559
peak=   -3.450 closest distance to " CG2 THR A  31 " =    2.438
peak=   -3.430 closest distance to " NE2 GLN A 240 " =    1.323
peak=   -3.427 closest distance to " O   HOH Z 282 " =    4.727
peak=   -3.426 closest distance to " O   GLY A 203 " =    2.428
peak=   -3.424 closest distance to " O   HOH Z 298 " =    2.787
peak=   -3.421 closest distance to " CG  GLN A 278 " =    2.247
peak=   -3.420 closest distance to " OD2 ASP A 171 " =    1.770
peak=   -3.419 closest distance to " O   HOH Z 111 " =    1.454
peak=   -3.419 closest distance to " CB  GLN A  55 " =    1.204
peak=   -3.418 closest distance to " O   HOH Z 292 " =    1.729
peak=   -3.418 closest distance to " O   HOH Z 231 " =    1.962
peak=   -3.417 closest distance to " CD  PRO A 213 " =    2.183
peak=   -3.414 closest distance to " CG2 VAL A 202 " =    2.838
peak=   -3.412 closest distance to " CD  LYS A 166 " =    2.439
peak=   -3.409 closest distance to " O   HOH Z  32 " =    1.719
peak=   -3.409 closest distance to " O   HOH Z 255 " =    1.035
peak=   -3.392 closest distance to " CE  MET A 113 " =    2.280
peak=   -3.391 closest distance to " O   HOH Z 105 " =    2.027
peak=   -3.391 closest distance to " OE1 GLU A   2 " =    1.766
peak=   -3.390 closest distance to " O   HOH Z 211 " =    1.313
peak=   -3.382 closest distance to " CD1 LEU A 297 " =    2.291
peak=   -3.380 closest distance to " CA  ASN A 127 " =    1.075
peak=   -3.380 closest distance to " O   HOH Z 407 " =    3.306
peak=   -3.377 closest distance to " O   HOH Z 200 " =    3.701
peak=   -3.373 closest distance to " N   LEU A 282 " =    2.204
peak=   -3.366 closest distance to " CG  ARG A 259 " =    2.550
peak=   -3.364 closest distance to " CB  TYR A  15 " =    2.103
peak=   -3.361 closest distance to " O   HOH Z 121 " =    3.749
peak=   -3.361 closest distance to " CB  PRO A 243 " =    2.540
peak=   -3.359 closest distance to " CA  HIS A 207 " =    1.123
peak=   -3.358 closest distance to " O   SER A 141 " =    1.824
peak=   -3.348 closest distance to " CB  ALA A 129 " =    2.582
peak=   -3.346 closest distance to " CA  TYR A  68 " =    1.188
peak=   -3.343 closest distance to " CG1 VAL A 296 " =    1.328
peak=   -3.340 closest distance to " N   ARG A 138 " =    1.597
peak=   -3.339 closest distance to " O   HOH Z  52 " =    0.972
peak=   -3.338 closest distance to " CB  ALA A 114 " =    2.400
peak=   -3.336 closest distance to " O   HOH Z 221 " =    1.407
peak=   -3.330 closest distance to " OE2 GLU A 152 " =    1.102
peak=   -3.326 closest distance to " N   PRO A 163 " =    1.530
peak=   -3.326 closest distance to " CA  GLY A 241 " =    2.209
peak=   -3.325 closest distance to " CD1 PHE A  59 " =    2.082
peak=   -3.320 closest distance to " O   HOH Z 201 " =    1.332
peak=   -3.315 closest distance to " O   LEU A 300 " =    2.313
peak=   -3.308 closest distance to " CG  LEU A   5 " =    0.962
peak=   -3.307 closest distance to " ND2 ASN A  69 " =    1.642
peak=   -3.307 closest distance to " O   ASN A 301 " =    1.477
peak=   -3.300 closest distance to " O   HOH Z 275 " =    1.656
peak=   -3.300 closest distance to " O   ALA A  51 " =    1.380
peak=   -3.291 closest distance to " N   ASP A 191 " =    1.115
peak=   -3.290 closest distance to " CB  PRO A  54 " =    2.466
peak=   -3.289 closest distance to " C   GLY A  13 " =    0.906
peak=   -3.289 closest distance to " CZ2 TRP A  92 " =    2.807
peak=   -3.288 closest distance to " O   HOH Z 431 " =    1.273
peak=   -3.282 closest distance to " O   ALA A  10 " =    1.858
peak=   -3.280 closest distance to " CB  ASP A 132 " =    2.347
peak=   -3.275 closest distance to " O   HOH Z  43 " =    1.556
peak=   -3.274 closest distance to " CZ3 TRP A 179 " =    1.223
peak=   -3.273 closest distance to " O   HOH Z 275 " =    1.831
peak=   -3.267 closest distance to " O   HOH Z 313 " =    1.485
peak=   -3.266 closest distance to " O   TYR A 247 " =    2.891
peak=   -3.263 closest distance to " O   HOH Z  22 " =    2.847
peak=   -3.263 closest distance to " C   SER A 206 " =    1.408
peak=   -3.263 closest distance to " CB  ALA A 161 " =    1.752
peak=   -3.260 closest distance to " CG  GLN A  88 " =    1.240
peak=   -3.259 closest distance to " OG  SER A  63 " =    1.345
peak=   -3.252 closest distance to " O   HOH Z 268 " =    0.745
peak=   -3.245 closest distance to " CD1 TRP A  85 " =    1.062
peak=   -3.243 closest distance to " O   HOH Z 392 " =    1.641
peak=   -3.243 closest distance to " N   SER A 134 " =    1.117
peak=   -3.240 closest distance to " OD1 ASP A 171 " =    1.488
peak=   -3.237 closest distance to " OH  TYR A 169 " =    1.115
peak=   -3.237 closest distance to " O   HOH Z 368 " =    1.307
peak=   -3.235 closest distance to " O   HOH Z 426 " =    1.691
peak=   -3.231 closest distance to " O   HOH Z 389 " =    4.830
peak=   -3.230 closest distance to " O   HOH Z 231 " =    0.760
peak=   -3.229 closest distance to " O   HOH Z  68 " =    1.431
peak=   -3.228 closest distance to " O   HOH Z 435 " =    3.035
peak=   -3.227 closest distance to " O   HOH Z 300 " =    2.056
peak=   -3.225 closest distance to " OG  SER A  26 " =    1.070
peak=   -3.222 closest distance to " OE1 GLU A  44 " =    1.601
peak=   -3.220 closest distance to " O   HOH Z 365 " =    1.851
peak=   -3.220 closest distance to " CD1 LEU A 282 " =    2.639
peak=   -3.216 closest distance to " O   HOH Z 394 " =    1.531
peak=   -3.214 closest distance to " O   HOH Z 165 " =    2.261
peak=   -3.208 closest distance to " CB  SER A  63 " =    3.311
peak=   -3.207 closest distance to " O   HOH Z 298 " =    1.028
peak=   -3.207 closest distance to " C   MET A 188 " =    1.397
peak=   -3.207 closest distance to " CB  TRP A  85 " =    2.441
peak=   -3.207 closest distance to " NH2 ARG A 219 " =    1.804
peak=   -3.205 closest distance to " CB  ARG A  79 " =    2.495
peak=   -3.200 closest distance to " O   HOH Z  73 " =    2.159
peak=   -3.199 closest distance to " O   HOH Z  52 " =    1.810
peak=   -3.196 closest distance to " O   GLN A 194 " =    1.414
peak=   -3.192 closest distance to " OE1 GLN A 183 " =    1.693
peak=   -3.192 closest distance to " OD1 ASN A 249 " =    1.638
peak=   -3.192 closest distance to " O   HOH Z  49 " =    1.611
peak=   -3.191 closest distance to " O   HOH Z  60 " =    1.701
peak=   -3.188 closest distance to " O   HOH Z 420 " =    3.036
peak=   -3.184 closest distance to " O   HOH Z  11 " =    1.822
peak=   -3.179 closest distance to " O   GLY A 211 " =    1.260
peak=   -3.176 closest distance to " O   ASP A  27 " =    1.829
peak=   -3.172 closest distance to " CG1 VAL A  78 " =    2.380
peak=   -3.171 closest distance to " O   HOH Z  83 " =    1.592
peak=   -3.168 closest distance to " CE2 PHE A 218 " =    2.469
peak=   -3.166 closest distance to " CG  GLN A 278 " =    1.194
peak=   -3.161 closest distance to " CD  GLU A 277 " =    1.147
peak=   -3.161 closest distance to " CG  MET A  40 " =    2.326
peak=   -3.160 closest distance to " CD2 TYR A 293 " =    1.905
peak=   -3.154 closest distance to " O   HOH Z 177 " =    2.571
peak=   -3.154 closest distance to " OG  SER A 206 " =    1.788
peak=   -3.153 closest distance to " C   LEU A 101 " =    1.170
peak=   -3.148 closest distance to " O   HOH Z 359 " =    3.365
peak=   -3.147 closest distance to " O   HOH Z  10 " =    1.584
peak=   -3.147 closest distance to " O   THR A  18 " =    1.536
peak=   -3.144 closest distance to " O   HOH Z 133 " =    1.558
peak=   -3.144 closest distance to " CB  ASN A  39 " =    2.186
peak=   -3.143 closest distance to " N   ALA A  84 " =    1.697
peak=   -3.140 closest distance to " CZ  TYR A 169 " =    1.779
peak=   -3.140 closest distance to " O   HOH Z 128 " =    2.377
peak=   -3.135 closest distance to " O   HOH Z 189 " =    3.665
peak=   -3.133 closest distance to " O   PRO A 243 " =    2.384
peak=   -3.122 closest distance to " O   HOH Z 297 " =    0.980
peak=   -3.122 closest distance to " O   HOH Z  24 " =    1.314
peak=   -3.113 closest distance to " SG ACYS A 201 " =    2.213
peak=   -3.106 closest distance to " N   ARG A 156 " =    1.044
peak=   -3.096 closest distance to " C   ALA A 158 " =    1.358
peak=   -3.093 closest distance to " CD2 LEU A 143 " =    2.598
peak=   -3.091 closest distance to " O   HOH Z 257 " =    1.484
peak=   -3.088 closest distance to " N   PRO A  54 " =    1.097
peak=   -3.087 closest distance to " CD2 LEU A 237 " =    2.492
peak=   -3.084 closest distance to " O   HOH Z  60 " =    1.634
peak=   -3.065 closest distance to " CZ  PHE A 225 " =    1.186
peak=   -3.056 closest distance to " ND2 ASN A 173 " =    1.795
peak=   -3.040 closest distance to " CD2 HIS A 207 " =    2.355

================= 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    :  0.5028 0.4934   6.303959e+00   6.291905e+00
   1_bss:  0.4950 0.4812   6.299837e+00   6.285432e+00
   1_xyz:  0.4291 0.4466   6.226697e+00   6.248557e+00
   1_adp:  0.3870 0.4491   6.179807e+00   6.249973e+00
   1_occ:  0.3864 0.4490   6.179335e+00   6.250195e+00
   2_bss:  0.3848 0.4467   6.180821e+00   6.250559e+00
   2_xyz:  0.3256 0.3929   6.051430e+00   6.166430e+00
   2_adp:  0.3075 0.3760   6.018562e+00   6.137917e+00
   2_occ:  0.3074 0.3750   6.017537e+00   6.137049e+00
   3_bss:  0.3067 0.3732   6.017448e+00   6.135219e+00
   3_xyz:  0.2359 0.2965   5.792947e+00   5.955226e+00
   3_adp:  0.2145 0.2748   5.711861e+00   5.891862e+00
   3_occ:  0.2141 0.2742   5.710383e+00   5.890856e+00
   4_bss:  0.2129 0.2732   5.710091e+00   5.890273e+00
   4_xyz:  0.1698 0.2204   5.506268e+00   5.712068e+00
   4_adp:  0.1581 0.2138   5.458063e+00   5.679372e+00
   4_occ:  0.1581 0.2136   5.457353e+00   5.678318e+00
   5_bss:  0.1583 0.2133   5.456548e+00   5.676597e+00
   5_xyz:  0.1373 0.1906   5.333367e+00   5.566447e+00
   5_adp:  0.1310 0.1854   5.297436e+00   5.536327e+00
   5_occ:  0.1309 0.1853   5.297063e+00   5.536063e+00
   5_bss:  0.1312 0.1851   5.297158e+00   5.536068e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   7.518   8.076   7.519   0.000   0.000   0.000
   1_xyz:  0.300  20.000   7.518   8.076   7.519   0.000   0.000   0.000
   1_adp:  0.300  20.000   7.518   8.076   7.519   0.000   0.000   0.000
   1_occ:  0.300  20.000   7.518   8.076   7.519   0.000   0.000   0.000
   2_bss:  0.346  55.063   4.568   4.478   4.379   0.000   0.000   0.000
   2_xyz:  0.346  55.063   4.568   4.478   4.379   0.000   0.000   0.000
   2_adp:  0.346  55.063   4.568   4.478   4.379   0.000   0.000   0.000
   2_occ:  0.346  55.063   4.568   4.478   4.379   0.000   0.000   0.000
   3_bss:  0.336  55.063   2.260   2.065   2.751   0.000   0.000   0.000
   3_xyz:  0.336  55.063   2.260   2.065   2.751   0.000   0.000   0.000
   3_adp:  0.336  55.063   2.260   2.065   2.751   0.000   0.000   0.000
   3_occ:  0.336  55.063   2.260   2.065   2.751   0.000   0.000   0.000
   4_bss:  0.335  63.510   0.615   0.257   1.617   0.000   0.000   0.000
   4_xyz:  0.335  63.510   0.615   0.257   1.617   0.000   0.000   0.000
   4_adp:  0.335  63.510   0.615   0.257   1.617   0.000   0.000   0.000
   4_occ:  0.335  63.510   0.615   0.257   1.617   0.000   0.000   0.000
   5_bss:  0.323  54.875   0.269  -0.400   1.322  -0.000   0.000   0.000
   5_xyz:  0.323  54.875   0.269  -0.400   1.322  -0.000   0.000   0.000
   5_adp:  0.323  54.875   0.269  -0.400   1.322  -0.000   0.000   0.000
   5_occ:  0.323  54.875   0.269  -0.400   1.322  -0.000   0.000   0.000
   5_bss:  0.315  59.200  -0.124  -0.821   0.945  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.745 0.3578  0.4305    79787.018
   1_bss:  62.210 0.3641  0.5461    78609.718
   1_xyz:  55.210 0.4532  0.6603    64050.923
   1_adp:  54.912 0.4566  0.7423    64338.401
   1_occ:  54.956 0.4560  0.7402    64480.508
   2_bss:  54.753 0.4585  0.6704    64171.596
   2_xyz:  45.049 0.5799  0.8379    45813.834
   2_adp:  42.024 0.6175  0.8816    41494.508
   2_occ:  41.944 0.6183  0.8816    41283.625
   3_bss:  41.688 0.6213  0.8233    40880.798
   3_xyz:  30.858 0.7469  0.9616    23929.331
   3_adp:  27.676 0.7826  0.9882    20009.774
   3_occ:  27.643 0.7829  0.9875    19931.770
   4_bss:  27.579 0.7836  0.9365    19878.416
   4_xyz:  21.857 0.8430  0.9745    12826.615
   4_adp:  20.959 0.8522  0.9713    12068.219
   4_occ:  20.935 0.8524  0.9711    12024.941
   5_bss:  20.892 0.8527  0.9563    11953.308
   5_xyz:  18.113 0.8790  0.9707     9309.239
   5_adp:  17.377 0.8859  0.9655     8715.609
   5_occ:  17.373 0.8860  0.9653     8702.009
   5_bss:  17.359 0.8861  0.9671     8691.735
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3934e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3934e+01
   1_xyz:   1.745  0.014  0.110 18.531  0.007  4.107   1.5188e-01
   1_adp:   1.745  0.014  0.110 18.531  0.007  4.107   1.5188e-01
   1_occ:   1.745  0.014  0.110 18.531  0.007  4.107   1.5188e-01
   2_bss:   1.745  0.014  0.110 18.531  0.007  4.107   1.5188e-01
   2_xyz:   1.156  0.009  0.082 16.495  0.005  4.108   8.7878e-02
   2_adp:   1.156  0.009  0.082 16.495  0.005  4.108   8.7878e-02
   2_occ:   1.156  0.009  0.082 16.495  0.005  4.108   8.7878e-02
   3_bss:   1.156  0.009  0.082 16.495  0.005  4.108   8.7878e-02
   3_xyz:   1.206  0.009  0.088 16.350  0.004  4.130   8.7260e-02
   3_adp:   1.206  0.009  0.088 16.350  0.004  4.130   8.7260e-02
   3_occ:   1.206  0.009  0.088 16.350  0.004  4.130   8.7260e-02
   4_bss:   1.206  0.009  0.088 16.350  0.004  4.130   8.7260e-02
   4_xyz:   0.951  0.007  0.071 15.221  0.003  4.110   5.9412e-02
   4_adp:   0.951  0.007  0.071 15.221  0.003  4.110   5.9412e-02
   4_occ:   0.951  0.007  0.071 15.221  0.003  4.110   5.9412e-02
   5_bss:   0.951  0.007  0.071 15.221  0.003  4.110   5.9412e-02
   5_xyz:   1.029  0.007  0.078 15.264  0.003  4.119   6.3295e-02
   5_adp:   1.029  0.007  0.078 15.264  0.003  4.119   6.3295e-02
   5_occ:   1.029  0.007  0.078 15.264  0.003  4.119   6.3295e-02
   5_bss:   1.029  0.007  0.078 15.264  0.003  4.119   6.3295e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9908e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9908e+00
   1_xyz:  13.662  0.192  0.424 88.142  0.037  2.180   1.0543e-01
   1_adp:  13.662  0.192  0.424 88.142  0.037  2.180   1.0543e-01
   1_occ:  13.662  0.192  0.424 88.142  0.037  2.180   1.0543e-01
   2_bss:  13.662  0.192  0.424 88.142  0.037  2.180   1.0543e-01
   2_xyz:   6.816  0.058  0.280 86.855  0.048  2.117   9.6284e-02
   2_adp:   6.816  0.058  0.280 86.855  0.048  2.117   9.6284e-02
   2_occ:   6.816  0.058  0.280 86.855  0.048  2.117   9.6284e-02
   3_bss:   6.816  0.058  0.280 86.855  0.048  2.117   9.6284e-02
   3_xyz:   9.852  0.071  0.441 85.003  0.025  2.184   6.4522e-02
   3_adp:   9.852  0.071  0.441 85.003  0.025  2.184   6.4522e-02
   3_occ:   9.852  0.071  0.441 85.003  0.025  2.184   6.4522e-02
   4_bss:   9.852  0.071  0.441 85.003  0.025  2.184   6.4522e-02
   4_xyz:   7.758  0.053  0.289 82.560  0.027  2.348   4.5246e-02
   4_adp:   7.758  0.053  0.289 82.560  0.027  2.348   4.5246e-02
   4_occ:   7.758  0.053  0.289 82.560  0.027  2.348   4.5246e-02
   5_bss:   7.758  0.053  0.289 82.560  0.027  2.348   4.5246e-02
   5_xyz:   7.954  0.066  0.393 80.868  0.025  2.314   3.8787e-02
   5_adp:   7.954  0.066  0.393 80.868  0.025  2.314   3.8787e-02
   5_occ:   7.954  0.066  0.393 80.868  0.025  2.314   3.8787e-02
   5_bss:   7.954  0.066  0.393 80.868  0.025  2.314   3.8787e-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:  90.96   0.00  16.86  86.44   0.00  15.04  90.96   0.00  26.75
   1_occ:  90.96   0.00  16.86  86.44   0.00  15.04  90.96   0.00  26.75
   2_bss:  90.96   0.00  16.86  86.44   0.00  15.04  90.96   0.00  26.75
   2_xyz:  90.96   0.00  16.86  86.44   0.00  15.04  90.96   0.00  26.75
   2_adp:  74.62   0.00  15.90  69.88   0.00  13.09  74.62   0.00  31.16
   2_occ:  74.62   0.00  15.90  69.88   0.00  13.09  74.62   0.00  31.16
   3_bss:  74.62   0.00  15.90  69.88   0.00  13.09  74.62   0.00  31.16
   3_xyz:  74.62   0.00  15.90  69.88   0.00  13.09  74.62   0.00  31.16
   3_adp:  76.87   0.00  15.45  76.87   0.00  11.68  73.86   2.16  35.99
   3_occ:  76.87   0.00  15.45  76.87   0.00  11.68  73.86   2.16  35.99
   4_bss:  76.87   0.00  15.45  76.87   0.00  11.68  73.86   2.16  35.99
   4_xyz:  76.87   0.00  15.45  76.87   0.00  11.68  73.86   2.16  35.99
   4_adp:  78.42   0.00  15.41  78.42   0.00  11.20  74.85   4.37  38.36
   4_occ:  78.42   0.00  15.41  78.42   0.00  11.20  74.85   4.37  38.36
   5_bss:  78.42   0.00  15.41  78.42   0.00  11.20  74.85   4.37  38.36
   5_xyz:  78.42   0.00  15.41  78.42   0.00  11.20  74.85   4.37  38.36
   5_adp: 102.91   0.00  16.27  96.12   0.00  11.11 102.91   4.08  44.32
   5_occ: 102.91   0.00  16.27  96.12   0.00  11.11 102.91   4.08  44.32
   5_bss: 103.37   0.46  16.73  96.58   0.46  11.58 103.37   4.55  44.78
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.277    0.019    0.412
   1_adp:    1.277    0.019    0.412
   1_occ:    1.277    0.019    0.412
   2_bss:    1.277    0.019    0.412
   2_xyz:    1.545    0.048    0.569
   2_adp:    1.545    0.048    0.569
   2_occ:    1.545    0.048    0.569
   3_bss:    1.545    0.048    0.569
   3_xyz:    1.694    0.059    0.713
   3_adp:    1.694    0.059    0.713
   3_occ:    1.694    0.059    0.713
   4_bss:    1.694    0.059    0.713
   4_xyz:    2.007    0.090    0.794
   4_adp:    2.007    0.090    0.794
   4_occ:    2.007    0.090    0.794
   5_bss:    2.007    0.090    0.794
   5_xyz:    2.081    0.067    0.834
   5_adp:    2.081    0.067    0.834
   5_occ:    2.081    0.067    0.834
   5_bss:    2.081    0.067    0.834
------------------------------------------------------------------------

CPU time actual refinement: 354.78


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/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_1107/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1107/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 354.63 
  Macro-tasks:
    bulk solvent and scale       = 42.35  
    individual site refinement   = 147.77 
    weights calculation          = 33.07  
    collect and process          = 6.56   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 229.87 
  Micro-tasks:
    mask                            = 3.00   
    f_calc                          = 112.55 
    alpha_beta                      = 8.56   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 121.58 
    fmodel                         = 7.41   
    r_factors                      = 0.27   
    phase_errors                   = 10.01  
    foms                           = 0.26   
    TOTAL for micro-tasks          = 264.76 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.030 micro seconds
Total CPU time: 6.14 minutes
from_scatterers_fft:    632 calls, 112.25 s
gradients_fft:          577 calls, 108.79 s

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

# Date 2008-01-16 Time 03:13:34 PST -0800 (1200482014.32 s)
Start R-work = 0.5028, R-free = 0.4934 (no bulk solvent and anisotropic scale)
Final R-work = 0.1463, R-free = 0.2004 (no bulk solvent and anisotropic scale)

Start R-work = 0.4950, R-free = 0.4812
Final R-work = 0.1312, R-free = 0.1851