# Date 2008-01-16 Time 03:01:53 PST -0800 (1200481313.36 s)
#phil __OFF__

Command line arguments: "../1072.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 23512
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1072

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.3037, 47.8686, 86.39, 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: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.8686, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1569 2.00124
Completeness in resolution range: 0.955375
Completeness with d_max=infinity: 0.952402

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1569
                             d_min =   2.0012

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.8686, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1569 2.00124
Completeness in resolution range: 0.955375
Completeness with d_max=infinity: 0.952402

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1573 -  4.2822 [2151/2179]  1939   212   9.9%
  bin  2:  4.2822 -  3.4116 [2063/2082]  1854   209  10.1%
  bin  3:  3.4116 -  2.9841 [2044/2064]  1840   204  10.0%
  bin  4:  2.9841 -  2.7130 [2032/2057]  1835   197   9.7%
  bin  5:  2.7130 -  2.5195 [2014/2033]  1808   206  10.2%
  bin  6:  2.5195 -  2.3715 [1998/2043]  1799   199  10.0%
  bin  7:  2.3715 -  2.2532 [1971/2005]  1771   200  10.1%
  bin  8:  2.2532 -  2.1554 [1992/2027]  1791   201  10.1%
  bin  9:  2.1554 -  2.0726 [1995/2024]  1802   193   9.7%
  bin 10:  2.0726 -  2.0012 [1329/1990]  1191   138  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.43 -     2.12: 6
        2.12 -     2.82: 808
        2.82 -     3.51: 4381
        3.51 -     4.21: 9143
        4.21 -     4.90: 13501
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.425 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.816 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.939 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 343 " - " O   HOH Z 277 "  1.939 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 27834 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_1072/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/model_refine_001.geo

CPU time processing inputs: 9.05


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 47.8686 86.39 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: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4846   r_free= 0.4652   ksol= 0.00   Bsol= 0.00   scale= 0.779    |
|                                                                             |
| 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:   0.76 A                  |
| x-ray target function (ml) for work reflections: 6.286819                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1573 -  4.7761 0.99   1393  154 0.3967 0.3876      6.5986      6.5412|
|  2:  4.7761 -  3.8108 0.99   1359  148 0.4049 0.4410      6.8147      6.8829|
|  3:  3.8108 -  3.3349 0.99   1307  153 0.4505 0.3769       6.697      6.6265|
|  4:  3.3349 -  3.0327 0.99   1327  142 0.4755 0.4195      6.5401      6.4459|
|  5:  3.0327 -  2.8168 0.99   1303  146 0.5211 0.5115      6.3926      6.4381|
|  6:  2.8168 -  2.6516 0.98   1283  143 0.5149 0.4848        6.28      6.1902|
|  7:  2.6516 -  2.5195 0.99   1304  142 0.5058 0.4784      6.2453       6.199|
|  8:  2.5195 -  2.4102 0.98   1272  147 0.5235 0.4913      6.1783      6.1495|
|  9:  2.4102 -  2.3178 0.98   1296  141 0.5353 0.5705       6.125      6.1793|
| 10:  2.3178 -  2.2381 0.98   1274  138 0.5259 0.5030      6.1077      6.1223|
| 11:  2.2381 -  2.1683 0.99   1267  146 0.5301 0.4754      6.0486      6.0584|
| 12:  2.1683 -  2.1065 0.98   1275  138 0.5321 0.5351      5.9815      6.0007|
| 13:  2.1065 -  2.0512 0.97   1260  140 0.5338 0.5016      5.8811      5.8364|
| 14:  2.0512 -  2.0012 0.56    710   81 0.5421 0.5499      5.8351      5.7581|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1573 -  4.7761  1393   154  0.68  35.69   0.79     0.71      76004.84|
|  2:  4.7761 -  3.8108  1359   148  0.70  35.20   0.87     0.74     105021.73|
|  3:  3.8108 -  3.3349  1307   153  0.61  43.31   0.80     0.70     110678.21|
|  4:  3.3349 -  3.0327  1327   142  0.52  50.04   0.79     0.60      96770.66|
|  5:  3.0327 -  2.8168  1303   146  0.45  56.17   0.73     0.52      78790.84|
|  6:  2.8168 -  2.6516  1283   143  0.43  57.27   0.71     0.49      66673.24|
|  7:  2.6516 -  2.5195  1304   142  0.42  58.04   0.73     0.47      60796.00|
|  8:  2.5195 -  2.4102  1272   147  0.35  63.46   0.71     0.41      59886.61|
|  9:  2.4102 -  2.3178  1296   141  0.30  67.79   0.70     0.34      58076.53|
| 10:  2.3178 -  2.2381  1274   138  0.29  68.67   0.74     0.33      54711.15|
| 11:  2.2381 -  2.1683  1267   146  0.31  66.72   0.74     0.37      47492.17|
| 12:  2.1683 -  2.1065  1275   138  0.32  65.83   0.75     0.40      43442.70|
| 13:  2.1065 -  2.0512  1260   140  0.30  68.03   0.71     0.36      37436.34|
| 14:  2.0512 -  2.0012   710    81  0.25  71.66   0.69     0.28      33124.86|
|alpha:            min =        0.28 max =            0.74 mean =         0.49|
|beta:             min =    33124.86 max =       110678.21 mean =     67870.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.43|
|phase err.(work): min =        0.00 max =           90.00 mean =        56.95|
|phase err.(test): min =        0.00 max =           89.91 mean =        56.95|
|-----------------------------------------------------------------------------|

============================== 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 = 14.331039             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 80.732   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.293086              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.052   (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:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       24 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      162 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      682 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1477 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2577 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3837 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4993 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6473 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7613 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.456 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       1.754 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    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: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4897   r_free= 0.4732   ksol= 0.00   Bsol= 0.00   scale= 0.751    |
|                                                                             |
| 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:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.288205                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4777   r_free= 0.4571   ksol= 0.30   Bsol= 50.00   scale= 0.954   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.77,10.86,6.50,0.00,0.00,0.00); trace/3= 8.04                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.283507                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.300311             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.090   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.137910              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.679   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4777      final r-factor (work) = 0.3996          |
| start r-factor (free) = 0.4571      final r-factor (free) = 0.4146          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 96.2548 = 13.30 * 0.50 * 6.2854 + 1.00 * 54.4558                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.3940 = 13.30 * 0.50 * 6.2025 + 1.00 * 0.1461                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3996      final r-factor (work) = 0.3544          |
| start r-factor (free) = 0.4146      final r-factor (free) = 0.3937          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.0727 = 1.14 * 1.00 * 6.2025 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9881 = 1.14 * 1.00 * 6.1253 + 1.00 * 0.0181                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.13  13.69    None  None   None       |
|    all(noH): 2823   0      0.00    126.13  13.69    None  None   None       |
|    Sol.    : 438    0      0.00    126.13  27.97    None  None   None       |
|    Mac.    : 2385   0      0.00    81.70   11.07    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.613: 1719   |   5:    63.063 -  75.675:   18        |
|      1:    12.613 -  25.225:  675   |   6:    75.675 -  88.288:    9        |
|      2:    25.225 -  37.838:  250   |   7:    88.288 - 100.900:    2        |
|      3:    37.838 -  50.450:  103   |   8:   100.900 - 113.513:    1        |
|      4:    50.450 -  63.063:   45   |   9:   113.513 - 126.125:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3544 r_free = 0.3937             target_work(ml) = 6.105         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3536 r_free = 0.3928             target_work(ml) = 6.105         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3536   r_free= 0.3928   ksol= 0.30   Bsol= 50.00   scale= 1.059   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.77,10.86,6.50,0.00,0.00,0.00); trace/3= 8.04                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.104560                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3523   r_free= 0.3904   ksol= 0.29   Bsol= 50.00   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.07,7.24,4.22,0.00,0.00,0.00); trace/3= 5.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.105973                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.620728              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.970   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.541382              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.385  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3523      final r-factor (work) = 0.2813          |
| start r-factor (free) = 0.3904      final r-factor (free) = 0.3370          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.4664 = 7.62 * 0.50 * 6.1203 + 1.00 * 0.1458                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.9453 = 7.62 * 0.50 * 5.9979 + 1.00 * 0.0910                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2813      final r-factor (work) = 0.2641          |
| start r-factor (free) = 0.3370      final r-factor (free) = 0.3233          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2715 = 0.54 * 1.00 * 5.9979 + 1.00 * 0.0243                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2197 = 0.54 * 1.00 * 5.9032 + 1.00 * 0.0238                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 24     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.15  13.38    None  None   None       |
|    all(noH): 2823   0      0.00    122.15  13.38    None  None   None       |
|    Sol.    : 438    0      0.00    122.15  31.26    None  None   None       |
|    Mac.    : 2385   0      0.00    79.79   10.09    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 -  12.215: 1757   |   5:    61.074 -  73.289:   23        |
|      1:    12.215 -  24.430:  624   |   6:    73.289 -  85.503:    5        |
|      2:    24.430 -  36.644:  253   |   7:    85.503 -  97.718:    0        |
|      3:    36.644 -  48.859:  106   |   8:    97.718 - 109.933:    0        |
|      4:    48.859 -  61.074:   53   |   9:   109.933 - 122.147:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2641 r_free = 0.3233             target_work(ml) = 5.887         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2639 r_free = 0.3239             target_work(ml) = 5.887         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2639   r_free= 0.3239   ksol= 0.29   Bsol= 50.00   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.07,7.24,4.22,0.00,0.00,0.00); trace/3= 5.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.887426                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2626   r_free= 0.3222   ksol= 0.32   Bsol= 65.42   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.67,4.71,3.15,0.00,0.00,0.00); trace/3= 3.51                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.887352                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.728445              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.049  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.470835              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.263   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2626      final r-factor (work) = 0.2088          |
| start r-factor (free) = 0.3222      final r-factor (free) = 0.2584          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.0947 = 3.73 * 0.50 * 5.9026 + 1.00 * 0.0910                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8647 = 3.73 * 0.50 * 5.7907 + 1.00 * 0.0695                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2088      final r-factor (work) = 0.1906          |
| start r-factor (free) = 0.2584      final r-factor (free) = 0.2420          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5325 = 1.47 * 1.00 * 5.7907 + 1.00 * 0.0153                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.3014 = 1.47 * 1.00 * 5.6313 + 1.00 * 0.0186                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.20  14.78    None  None   None       |
|    all(noH): 2823   0      0.00    118.20  14.78    None  None   None       |
|    Sol.    : 438    0      0.00    118.20  40.37    None  None   None       |
|    Mac.    : 2385   0      0.00    99.54   10.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.820: 1767   |   5:    59.101 -  70.921:   65        |
|      1:    11.820 -  23.640:  532   |   6:    70.921 -  82.741:   26        |
|      2:    23.640 -  35.460:  190   |   7:    82.741 -  94.561:   11        |
|      3:    35.460 -  47.280:  132   |   8:    94.561 - 106.381:    4        |
|      4:    47.280 -  59.101:   94   |   9:   106.381 - 118.201:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1906 r_free = 0.2420             target_work(ml) = 5.609         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1904 r_free = 0.2418             target_work(ml) = 5.609         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1904   r_free= 0.2418   ksol= 0.32   Bsol= 65.42   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.67,4.71,3.15,0.00,0.00,0.00); trace/3= 3.51                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.608899                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1906   r_free= 0.2422   ksol= 0.32   Bsol= 65.42   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.05,3.44,2.81,0.00,0.00,0.00); trace/3= 2.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.609859                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.602761              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.813   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.237198              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.603  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1906      final r-factor (work) = 0.1522          |
| start r-factor (free) = 0.2422      final r-factor (free) = 0.2007          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.2151 = 3.60 * 0.50 * 5.6321 + 1.00 * 0.0695                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9996 = 3.60 * 0.50 * 5.5101 + 1.00 * 0.0737                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1522      final r-factor (work) = 0.1449          |
| start r-factor (free) = 0.2007      final r-factor (free) = 0.1907          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3255 = 0.24 * 1.00 * 5.5101 + 1.00 * 0.0185                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2903 = 0.24 * 1.00 * 5.3883 + 1.00 * 0.0122                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.69  14.09    None  None   None       |
|    all(noH): 2823   0      0.00    113.69  14.09    None  None   None       |
|    Sol.    : 438    0      1.98    113.69  39.32    None  None   None       |
|    Mac.    : 2385   0      0.00    98.85   9.45     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.369: 1856   |   5:    56.847 -  68.216:   69        |
|      1:    11.369 -  22.739:  481   |   6:    68.216 -  79.585:   25        |
|      2:    22.739 -  34.108:  162   |   7:    79.585 -  90.955:   10        |
|      3:    34.108 -  45.477:  121   |   8:    90.955 - 102.324:    5        |
|      4:    45.477 -  56.847:   92   |   9:   102.324 - 113.694:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1449 r_free = 0.1907             target_work(ml) = 5.359         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1448 r_free = 0.1906             target_work(ml) = 5.358         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1448   r_free= 0.1906   ksol= 0.32   Bsol= 65.42   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.05,3.44,2.81,0.00,0.00,0.00); trace/3= 2.77                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.358435                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1448   r_free= 0.1910   ksol= 0.32   Bsol= 64.49   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.64,2.57,2.61,0.00,0.00,0.00); trace/3= 2.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.358804                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.947620              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 120.403  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.615331              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.157  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1448      final r-factor (work) = 0.1339          |
| start r-factor (free) = 0.1910      final r-factor (free) = 0.1790          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.3212 = 1.95 * 0.50 * 5.3886 + 1.00 * 0.0737                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.2479 = 1.95 * 0.50 * 5.3238 + 1.00 * 0.0635                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1339      final r-factor (work) = 0.1298          |
| start r-factor (free) = 0.1790      final r-factor (free) = 0.1788          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2880 = 0.62 * 1.00 * 5.3238 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2613 = 0.62 * 1.00 * 5.2776 + 1.00 * 0.0138                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.34  13.97    None  None   None       |
|    all(noH): 2823   0      0.00    104.34  13.97    None  None   None       |
|    Sol.    : 438    0      1.70    104.34  39.97    None  None   None       |
|    Mac.    : 2385   0      0.00    100.40  9.19     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 -  10.434: 1777   |   5:    52.172 -  62.606:   80        |
|      1:    10.434 -  20.869:  535   |   6:    62.606 -  73.041:   43        |
|      2:    20.869 -  31.303:  146   |   7:    73.041 -  83.475:   15        |
|      3:    31.303 -  41.737:  121   |   8:    83.475 -  93.909:    7        |
|      4:    41.737 -  52.172:   91   |   9:    93.909 - 104.344:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1298 r_free = 0.1788             target_work(ml) = 5.278         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1298 r_free = 0.1788             target_work(ml) = 5.278         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1298   r_free= 0.1788   ksol= 0.32   Bsol= 64.49   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.64,2.57,2.61,0.00,0.00,0.00); trace/3= 2.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.278003                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1573 -  4.7761 0.99   1393  154 0.1053 0.1407      5.4443      5.5919|
|  2:  4.7761 -  3.8108 0.99   1359  148 0.0931 0.1185      5.5127      5.6872|
|  3:  3.8108 -  3.3349 0.99   1307  153 0.1205 0.1707      5.5859      5.9395|
|  4:  3.3349 -  3.0327 0.99   1327  142 0.1402 0.1781      5.5674      5.7382|
|  5:  3.0327 -  2.8168 0.99   1303  146 0.1578 0.1831      5.4862      5.6042|
|  6:  2.8168 -  2.6516 0.98   1283  143 0.1473 0.2290      5.3599      5.6344|
|  7:  2.6516 -  2.5195 0.99   1304  142 0.1438 0.1861      5.2905      5.4594|
|  8:  2.5195 -  2.4102 0.98   1272  147 0.1382 0.1919       5.199      5.4316|
|  9:  2.4102 -  2.3178 0.98   1296  141 0.1410 0.2116      5.1708      5.4466|
| 10:  2.3178 -  2.2381 0.98   1274  138 0.1417 0.1922      5.1411      5.3167|
| 11:  2.2381 -  2.1683 0.99   1267  146 0.1396 0.2090      5.0983       5.416|
| 12:  2.1683 -  2.1065 0.98   1275  138 0.1307 0.1873      5.0141      5.2395|
| 13:  2.1065 -  2.0512 0.97   1260  140 0.1393 0.2076      4.9422      5.2099|
| 14:  2.0512 -  2.0012 0.56    710   81 0.1244 0.2025      4.8151      5.0709|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1573 -  4.7761  1393   154  0.93   9.98   0.96     0.93       8395.32|
|  2:  4.7761 -  3.8108  1359   148  0.95   8.90   1.00     0.98      10253.76|
|  3:  3.8108 -  3.3349  1307   153  0.92  12.90   1.02     1.01      12649.13|
|  4:  3.3349 -  3.0327  1327   142  0.90  15.65   1.00     0.98      12509.28|
|  5:  3.0327 -  2.8168  1303   146  0.87  18.98   0.99     0.98      11329.08|
|  6:  2.8168 -  2.6516  1283   143  0.88  18.20   0.98     0.95       9154.49|
|  7:  2.6516 -  2.5195  1304   142  0.89  17.45   0.99     0.96       7663.69|
|  8:  2.5195 -  2.4102  1272   147  0.89  17.82   0.99     0.95       6789.77|
|  9:  2.4102 -  2.3178  1296   141  0.89  17.87   0.99     0.94       6382.51|
| 10:  2.3178 -  2.2381  1274   138  0.87  19.10   0.98     0.93       6152.37|
| 11:  2.2381 -  2.1683  1267   146  0.88  19.05   0.98     0.93       5717.88|
| 12:  2.1683 -  2.1065  1275   138  0.89  17.75   0.98     0.95       5166.59|
| 13:  2.1065 -  2.0512  1260   140  0.87  19.37   0.98     0.98       4559.38|
| 14:  2.0512 -  2.0012   710    81  0.88  18.21   0.97     0.92       3515.59|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3515.59 max =        12649.13 mean =      8059.08|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.96 mean =        16.38|
|phase err.(test): min =        0.00 max =           89.59 mean =        15.68|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1298   r_free= 0.1788   ksol= 0.32   Bsol= 67.36   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.58,0.17,0.41,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.277898                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.16 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1298   r_free= 0.1788   ksol= 0.32   Bsol= 67.36   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.58,0.17,0.41,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.277898                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1573 -  4.7761 0.99   1393  154 0.1053 0.1408      5.4448      5.5924|
|  2:  4.7761 -  3.8108 0.99   1359  148 0.0932 0.1185      5.5133      5.6878|
|  3:  3.8108 -  3.3349 0.99   1307  153 0.1206 0.1707      5.5865      5.9401|
|  4:  3.3349 -  3.0327 0.99   1327  142 0.1402 0.1780      5.5672       5.738|
|  5:  3.0327 -  2.8168 0.99   1303  146 0.1577 0.1830      5.4859      5.6041|
|  6:  2.8168 -  2.6516 0.98   1283  143 0.1473 0.2285      5.3594      5.6333|
|  7:  2.6516 -  2.5195 0.99   1304  142 0.1438 0.1865      5.2902        5.46|
|  8:  2.5195 -  2.4102 0.98   1272  147 0.1382 0.1917      5.1988      5.4303|
|  9:  2.4102 -  2.3178 0.98   1296  141 0.1408 0.2117      5.1705      5.4464|
| 10:  2.3178 -  2.2381 0.98   1274  138 0.1416 0.1925       5.141      5.3172|
| 11:  2.2381 -  2.1683 0.99   1267  146 0.1396 0.2088      5.0978       5.415|
| 12:  2.1683 -  2.1065 0.98   1275  138 0.1307 0.1876      5.0139       5.241|
| 13:  2.1065 -  2.0512 0.97   1260  140 0.1394 0.2076      4.9421      5.2097|
| 14:  2.0512 -  2.0012 0.56    710   81 0.1244 0.2020      4.8144      5.0686|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1573 -  4.7761  1393   154  0.93   9.99   0.96     0.93       8404.86|
|  2:  4.7761 -  3.8108  1359   148  0.95   8.91   1.00     0.98      10263.68|
|  3:  3.8108 -  3.3349  1307   153  0.92  12.91   1.01     1.01      12666.07|
|  4:  3.3349 -  3.0327  1327   142  0.90  15.65   1.00     0.97      12504.88|
|  5:  3.0327 -  2.8168  1303   146  0.87  18.97   0.99     0.98      11316.55|
|  6:  2.8168 -  2.6516  1283   143  0.88  18.18   0.98     0.95       9142.35|
|  7:  2.6516 -  2.5195  1304   142  0.89  17.44   0.99     0.95       7659.55|
|  8:  2.5195 -  2.4102  1272   147  0.89  17.82   0.99     0.95       6788.73|
|  9:  2.4102 -  2.3178  1296   141  0.89  17.86   0.99     0.94       6381.00|
| 10:  2.3178 -  2.2381  1274   138  0.87  19.10   0.98     0.93       6149.81|
| 11:  2.2381 -  2.1683  1267   146  0.88  19.04   0.98     0.93       5715.50|
| 12:  2.1683 -  2.1065  1275   138  0.89  17.75   0.98     0.95       5167.88|
| 13:  2.1065 -  2.0512  1260   140  0.87  19.36   0.98     0.98       4555.36|
| 14:  2.0512 -  2.0012   710    81  0.88  18.19   0.96     0.92       3508.53|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3508.53 max =        12666.07 mean =      8058.38|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.96 mean =        16.37|
|phase err.(test): min =        0.00 max =           89.58 mean =        15.67|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.313)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.24    106.58  16.21    None  None   None       |
|    all(noH): 2823   0      2.24    106.58  16.21    None  None   None       |
|    Sol.    : 438    0      3.94    106.58  42.21    None  None   None       |
|    Mac.    : 2385   0      2.24    102.64  11.43    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:     2.239 -  12.674: 1777   |   5:    54.411 -  64.845:   80        |
|      1:    12.674 -  23.108:  535   |   6:    64.845 -  75.280:   43        |
|      2:    23.108 -  33.542:  146   |   7:    75.280 -  85.714:   15        |
|      3:    33.542 -  43.977:  121   |   8:    85.714 -  96.148:    7        |
|      4:    43.977 -  54.411:   91   |   9:    96.148 - 106.583:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 345         
Filter by distance & map next to the model:
   mapped sites are within: 0.569 - 5.731
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 341 from: 345
   mapped sites are within: 0.715 - 5.731

peak=    8.319 closest distance to " CG2 VAL A 230 " =    1.319
peak=    7.514 closest distance to " O   HOH Z 120 " =    1.392
peak=    7.197 closest distance to " CG2 VAL A 296 " =    1.239
peak=    6.696 closest distance to " CG  ARG A 138 " =    1.176
peak=    6.429 closest distance to " CD1AILE A 234 " =    1.292
peak=    6.189 closest distance to " CG  LEU A   5 " =    1.287
peak=    5.685 closest distance to " O   HOH Z 400 " =    0.973
peak=    5.603 closest distance to " O   HOH Z 210 " =    1.362
peak=    5.460 closest distance to " CG  PRO A 280 " =    0.902
peak=    5.431 closest distance to " O   HOH Z 111 " =    2.289
peak=    5.359 closest distance to " NH1 ARG A 138 " =    0.957
peak=    5.208 closest distance to " CB  VAL A 230 " =    1.287
peak=    5.014 closest distance to " CG  PRO A  54 " =    1.260
peak=    4.983 closest distance to " CB  GLN A 223 " =    1.400
peak=    4.974 closest distance to " CG  PRO A 198 " =    1.297
peak=    4.949 closest distance to " O   HOH Z 102 " =    1.642
peak=    4.862 closest distance to " CB  SER A  63 " =    1.318
peak=    4.634 closest distance to " O  BHOH Z 338 " =    1.008
peak=    4.570 closest distance to " O   HOH Z 426 " =    1.206
peak=    4.566 closest distance to " CD2 LEU A 228 " =    1.194
peak=    4.536 closest distance to " CB  PRO A  54 " =    0.917
peak=    4.490 closest distance to " CB  ARG A 275 " =    0.881
peak=    4.481 closest distance to " O   PRO A 198 " =    1.599
peak=    4.445 closest distance to " O   HOH Z  49 " =    1.314
peak=    4.417 closest distance to " O   HOH Z 412 " =    3.563
peak=    4.405 closest distance to " CA  TYR A  30 " =    1.016
peak=    4.346 closest distance to " CZ  PHE A 218 " =    1.120
peak=    4.333 closest distance to " O   HOH Z 247 " =    1.682
peak=    4.322 closest distance to " O   HOH Z 134 " =    2.154
peak=    4.250 closest distance to " O   HOH Z 433 " =    1.838
peak=    4.246 closest distance to " O   HOH Z  54 " =    1.220
peak=    4.239 closest distance to " CG  PRO A 213 " =    1.293
peak=    4.222 closest distance to " N   SER A 164 " =    1.056
peak=    4.186 closest distance to " CG  LEU A 228 " =    1.298
peak=    4.185 closest distance to " O   HOH Z 234 " =    3.596
peak=    4.174 closest distance to " O   HOH Z 184 " =    1.644
peak=    4.146 closest distance to " O   HOH Z  48 " =    1.971
peak=    4.127 closest distance to " CD  ARG A 269 " =    0.934
peak=    4.115 closest distance to " CB  TRP A 266 " =    0.996
peak=    4.098 closest distance to " O   HOH Z  68 " =    1.932
peak=    4.095 closest distance to " O   HOH Z  48 " =    2.042
peak=    4.085 closest distance to " O   HOH Z 232 " =    2.242
peak=    4.084 closest distance to " O   HOH Z 402 " =    1.664
peak=    4.079 closest distance to " O   HOH Z 369 " =    2.061
peak=    4.055 closest distance to " O   HOH Z 431 " =    1.464
peak=    4.047 closest distance to " CB  GLN A 183 " =    1.240
peak=    4.026 closest distance to " CG  ARG A  66 " =    2.840
peak=    3.987 closest distance to " CB  GLU A 128 " =    1.204
peak=    3.964 closest distance to " CD  ARG A 159 " =    0.778
peak=    3.953 closest distance to " CG2 THR A 221 " =    1.129
peak=    3.951 closest distance to " O   HOH Z  40 " =    2.035
peak=    3.943 closest distance to " O   HOH Z 394 " =    1.732
peak=    3.942 closest distance to " O   HOH Z  80 " =    2.010
peak=    3.926 closest distance to " CB  PRO A 198 " =    1.015
peak=    3.916 closest distance to " O   HOH Z 388 " =    1.262
peak=    3.908 closest distance to " O   HOH Z 425 " =    1.579
peak=    3.906 closest distance to " O   HOH Z  88 " =    3.245
peak=    3.904 closest distance to " O   SER A  87 " =    2.287
peak=    3.902 closest distance to " O   HOH Z 303 " =    2.451
peak=    3.899 closest distance to " CD BLYS A 290 " =    1.111
peak=    3.893 closest distance to " CB AVAL A  41 " =    1.115
peak=    3.891 closest distance to " OD1 ASN A 301 " =    1.188
peak=    3.890 closest distance to " CA  ARG A 195 " =    1.194
peak=    3.887 closest distance to " O   HOH Z  44 " =    2.181
peak=    3.877 closest distance to " CB  SER A 141 " =    1.033
peak=    3.875 closest distance to " CG1 VAL A 153 " =    1.104
peak=    3.869 closest distance to " O   HOH Z 272 " =    2.017
peak=    3.867 closest distance to " CD  ARG A 138 " =    1.205
peak=    3.862 closest distance to " CD  LYS A 166 " =    1.463
peak=    3.855 closest distance to " CB  TRP A 179 " =    1.348
peak=    3.853 closest distance to " N   ILE A  33 " =    1.063
peak=    3.852 closest distance to " O   ASP A 124 " =    1.252
peak=    3.842 closest distance to " O   HOH Z 395 " =    1.418
peak=    3.832 closest distance to " NE2 HIS A 115 " =    1.026
peak=    3.824 closest distance to " CG  GLN A  77 " =    0.806
peak=    3.822 closest distance to " O   HOH Z 359 " =    1.461
peak=    3.817 closest distance to " CE3 TRP A  85 " =    1.263
peak=    3.813 closest distance to " CB  GLN A  88 " =    1.252
peak=    3.812 closest distance to " O   HOH Z 357 " =    2.078
peak=    3.809 closest distance to " C   VAL A 265 " =    1.139
peak=    3.809 closest distance to " O   HOH Z 155 " =    1.539
peak=    3.800 closest distance to " OE1 GLN A  11 " =    1.999
peak=    3.791 closest distance to " OE1 GLU A   2 " =    1.813
peak=    3.789 closest distance to " O   HOH Z  47 " =    1.452
peak=    3.787 closest distance to " O   HOH Z 196 " =    1.556
peak=    3.784 closest distance to " CB  TYR A 169 " =    0.734
peak=    3.761 closest distance to " CA  ALA A  21 " =    1.352
peak=    3.755 closest distance to " O   HOH Z 316 " =    3.004
peak=    3.748 closest distance to " O   HOH Z 265 " =    2.116
peak=    3.743 closest distance to " O   HOH Z 332 " =    1.603
peak=    3.735 closest distance to " O   GLY A  23 " =    2.510
peak=    3.733 closest distance to " CG2 ILE A 234 " =    0.941
peak=    3.725 closest distance to " CA  MET A  40 " =    1.217
peak=    3.723 closest distance to " CB  VAL A 296 " =    1.023
peak=    3.720 closest distance to " O   HOH Z 128 " =    1.459
peak=    3.719 closest distance to " O   HOH Z 126 " =    1.677
peak=    3.717 closest distance to " CA  ALA A  51 " =    1.134
peak=    3.717 closest distance to " C   GLY A  80 " =    1.226
peak=    3.709 closest distance to " O   HOH Z  15 " =    2.287
peak=    3.705 closest distance to " CB  ASP A 124 " =    0.737
peak=    3.697 closest distance to " CB  ASN A 148 " =    1.345
peak=    3.692 closest distance to " O   HOH Z 301 " =    2.072
peak=    3.687 closest distance to " O   HOH Z 389 " =    1.938
peak=    3.684 closest distance to " NH1 ARG A  14 " =    1.183
peak=    3.682 closest distance to " CB  ALA A 100 " =    1.523
peak=    3.681 closest distance to " O   HOH Z   4 " =    1.739
peak=    3.671 closest distance to " O   HOH Z 403 " =    1.864
peak=    3.661 closest distance to " O   HOH Z 214 " =    1.368
peak=    3.659 closest distance to " O   HOH Z 104 " =    3.061
peak=    3.651 closest distance to " CB  ASP A 140 " =    0.812
peak=    3.642 closest distance to " O   HOH Z 393 " =    3.725
peak=    3.642 closest distance to " CA  VAL A  41 " =    0.865
peak=    3.640 closest distance to " CG AARG A 275 " =    1.214
peak=    3.637 closest distance to " CE1 TYR A 186 " =    1.388
peak=    3.633 closest distance to " O   HOH Z  63 " =    1.752
peak=    3.632 closest distance to " NE2 GLN A  11 " =    1.060
peak=    3.631 closest distance to " O   HOH Z 344 " =    3.003
peak=    3.629 closest distance to " CA  THR A 246 " =    1.122
peak=    3.622 closest distance to " CG1BVAL A 121 " =    1.230
peak=    3.617 closest distance to " CB  MET A  40 " =    0.876
peak=    3.610 closest distance to " CG1 ILE A  33 " =    1.293
peak=    3.608 closest distance to " CA  ASP A 191 " =    0.765
peak=    3.599 closest distance to " O   HOH Z 148 " =    1.951
peak=    3.598 closest distance to " O   HOH Z 193 " =    2.236
peak=    3.592 closest distance to " CA  SER A  87 " =    0.875
peak=    3.590 closest distance to " CA  ALA A 160 " =    0.955
peak=    3.590 closest distance to " CE1 HIS A 108 " =    1.096
peak=    3.589 closest distance to " CB  ASN A 285 " =    0.829
peak=    3.586 closest distance to " CB  ASN A 187 " =    1.093
peak=    3.582 closest distance to " CB  SER A  62 " =    0.883
peak=    3.581 closest distance to " O   HOH Z 387 " =    2.844
peak=    3.576 closest distance to " O   HOH Z 423 " =    1.659
peak=    3.575 closest distance to " O   HOH Z 139 " =    4.852
peak=    3.565 closest distance to " O   HOH Z 185 " =    1.812
peak=    3.563 closest distance to " CZ  PHE A 192 " =    1.022
peak=    3.562 closest distance to " O   HOH Z 374 " =    3.276
peak=    3.562 closest distance to " CG  PRO A 243 " =    1.208
peak=    3.560 closest distance to " O   HOH Z 404 " =    1.400
peak=    3.556 closest distance to " CB  ASN A  39 " =    0.824
peak=    3.551 closest distance to " N   TYR A  15 " =    0.844
peak=    3.545 closest distance to " CG  LEU A 167 " =    1.051
peak=    3.544 closest distance to " O   HOH Z 141 " =    1.659
peak=    3.543 closest distance to " O   HOH Z 133 " =    2.083
peak=    3.537 closest distance to " CA  ASP A 140 " =    1.289
peak=    3.532 closest distance to " CA  ALA A 295 " =    1.108
peak=    3.530 closest distance to " O   HOH Z 406 " =    1.406
peak=    3.529 closest distance to " CB  SER A 273 " =    0.914
peak=    3.526 closest distance to " CG2 THR A  42 " =    0.919
peak=    3.523 closest distance to " OD1 ASN A 217 " =    1.673
peak=    3.519 closest distance to " CB  SER A  28 " =    1.098
peak=    3.518 closest distance to " CZ3 TRP A  85 " =    0.935
peak=    3.509 closest distance to " O   HOH Z 327 " =    2.559
peak=    3.507 closest distance to " CD1 LEU A   5 " =    1.348
peak=    3.506 closest distance to " O   HOH Z 227 " =    1.675
peak=    3.505 closest distance to " N   ALA A 256 " =    1.048
peak=    3.496 closest distance to " O   HOH Z  78 " =    2.256
peak=    3.489 closest distance to " O   HOH Z  63 " =    2.399
peak=    3.489 closest distance to " O   HOH Z  57 " =    1.806
peak=    3.483 closest distance to " O   HOH Z 163 " =    1.744
peak=    3.482 closest distance to " OG  SER A 206 " =    1.184
peak=    3.480 closest distance to " CB  LEU A 228 " =    1.275
peak=    3.473 closest distance to " NH2 ARG A 156 " =    1.114
peak=    3.471 closest distance to " O   HOH Z 418 " =    1.591
peak=    3.463 closest distance to " CA  ILE A 106 " =    0.748
peak=    3.455 closest distance to " O   HOH Z 261 " =    1.661
peak=    3.455 closest distance to " O   HOH Z 258 " =    2.436
peak=    3.453 closest distance to " O   HOH Z 403 " =    1.387
peak=    3.451 closest distance to " CB  ASN A 142 " =    0.979
peak=    3.450 closest distance to " CB  ILE A 199 " =    0.902
peak=    3.447 closest distance to " NH1AARG A 145 " =    1.162
peak=    3.444 closest distance to " CA  ILE A  33 " =    1.605
peak=    3.442 closest distance to " O   HOH Z 371 " =    3.293
peak=    3.442 closest distance to " O   HOH Z 427 " =    3.339
peak=    3.439 closest distance to " O   HOH Z 420 " =    5.731
peak=    3.438 closest distance to " O   HOH Z 368 " =    3.397
peak=    3.435 closest distance to " O   HOH Z 377 " =    1.438
peak=    3.434 closest distance to " CG2 VAL A  78 " =    1.001
peak=    3.434 closest distance to " OG  SER A 245 " =    1.574
peak=    3.433 closest distance to " CA  ASN A 217 " =    1.376
peak=    3.428 closest distance to " O   HOH Z 383 " =    2.112
peak=    3.425 closest distance to " CB  GLU A  46 " =    0.990
peak=    3.424 closest distance to " CB  ALA A   1 " =    1.266
peak=    3.424 closest distance to " OD2 ASP A 286 " =    3.025
peak=    3.419 closest distance to " O   HOH Z 189 " =    2.964
peak=    3.416 closest distance to " CB  GLN A  89 " =    1.137
peak=    3.415 closest distance to " CB  GLU A 175 " =    1.304
peak=    3.410 closest distance to " O   MET A 105 " =    1.933
peak=    3.406 closest distance to " O   HOH Z 132 " =    2.589
peak=    3.404 closest distance to " O   HOH Z 368 " =    2.077
peak=    3.403 closest distance to " O   HOH Z 117 " =    2.059
peak=    3.400 closest distance to " O   HOH Z 146 " =    1.456
peak=    3.398 closest distance to " CA  ASN A 127 " =    1.109
peak=    3.397 closest distance to " O   HOH Z  43 " =    1.352
peak=    3.395 closest distance to " CA  GLY A 196 " =    0.891
peak=    3.394 closest distance to " O   HOH Z 271 " =    2.432
peak=    3.394 closest distance to " O   HOH Z 298 " =    1.865
peak=    3.393 closest distance to " CD1 LEU A 300 " =    1.156
peak=    3.390 closest distance to " CG2 THR A 220 " =    0.741
peak=    3.389 closest distance to " OH  TYR A 116 " =    1.354
peak=    3.388 closest distance to " O   HOH Z 131 " =    2.402
peak=    3.386 closest distance to " O   HOH Z 417 " =    3.150
peak=    3.386 closest distance to " CD1 LEU A 222 " =    0.715
peak=    3.384 closest distance to " O   HOH Z 236 " =    1.897
peak=    3.381 closest distance to " CA  ALA A 291 " =    0.926
peak=    3.379 closest distance to " CA  GLN A  88 " =    1.211
peak=    3.378 closest distance to " O   HOH Z 437 " =    2.126
peak=    3.378 closest distance to " NZ  LYS A  76 " =    1.506
peak=    3.377 closest distance to " CD1 LEU A 101 " =    1.190
peak=    3.373 closest distance to " OG  SER A  22 " =    2.886
peak=    3.373 closest distance to " O   HOH Z 280 " =    2.956
peak=    3.369 closest distance to " CG  GLN A 205 " =    1.139
peak=    3.368 closest distance to " O   HOH Z 154 " =    1.249
peak=    3.367 closest distance to " O   HOH Z 435 " =    2.091
peak=    3.364 closest distance to " CB  ARG A 190 " =    1.793
peak=    3.361 closest distance to " CB  ARG A  79 " =    1.215
peak=    3.354 closest distance to " O   PRO A 213 " =    1.436
peak=    3.354 closest distance to " CA  GLU A 152 " =    0.890
peak=    3.348 closest distance to " O   HOH Z  54 " =    0.950
peak=    3.348 closest distance to " O   HOH Z 240 " =    2.453
peak=    3.346 closest distance to " NZ  LYS A 117 " =    2.990
peak=    3.340 closest distance to " O   HOH Z 248 " =    1.949
peak=    3.338 closest distance to " CD  LYS A 289 " =    1.195
peak=    3.337 closest distance to " CG1 VAL A 257 " =    0.968
peak=    3.331 closest distance to " CB  GLU A 277 " =    3.837
peak=    3.329 closest distance to " O   GLY A  91 " =    1.223
peak=    3.319 closest distance to " O   ASP A 200 " =    1.544
peak=    3.319 closest distance to " CB  VAL A 202 " =    1.447
peak=    3.315 closest distance to " O   HOH Z 244 " =    1.670
peak=    3.314 closest distance to " CG2 ILE A 106 " =    0.921
peak=    3.309 closest distance to " O   HOH Z  61 " =    1.485
peak=    3.306 closest distance to " O   THR A 220 " =    1.152
peak=    3.305 closest distance to " CB  GLU A 152 " =    1.165
peak=    3.305 closest distance to " O   HOH Z 277 " =    2.735
peak=    3.303 closest distance to " O   HOH Z 368 " =    4.221
peak=    3.300 closest distance to " O   HOH Z 174 " =    1.364
peak=    3.296 closest distance to " OH  TYR A 186 " =    0.994
peak=    3.292 closest distance to " CD BLYS A 290 " =    1.275
peak=    3.292 closest distance to " O   HOH Z 404 " =    2.346
peak=    3.291 closest distance to " OE1 GLN A  88 " =    0.921
peak=    3.290 closest distance to " O   HOH Z 245 " =    1.356
peak=    3.286 closest distance to " O   HOH Z 189 " =    3.128
peak=    3.286 closest distance to " O   PHE A  61 " =    1.285
peak=    3.286 closest distance to " CA  ALA A 100 " =    1.191
peak=    3.285 closest distance to " CA  TRP A 274 " =    0.998
peak=    3.284 closest distance to " CB  ARG A 219 " =    1.558
peak=    3.281 closest distance to " CB  PHE A  61 " =    0.976
peak=    3.279 closest distance to " O   HOH Z 158 " =    3.100
peak=    3.279 closest distance to " CB  ALA A 242 " =    0.940
peak=    3.276 closest distance to " CD2 TRP A 179 " =    1.319
peak=    3.274 closest distance to " CA  LEU A 282 " =    1.104
peak=    3.272 closest distance to " CE2 PHE A 204 " =    1.035
peak=    3.271 closest distance to " ND1 HIS A 115 " =    3.245
peak=    3.270 closest distance to " O   HOH Z  78 " =    1.888
peak=    3.265 closest distance to " CB  ALA A   9 " =    1.627
peak=    3.262 closest distance to " O   HOH Z 166 " =    1.699
peak=    3.261 closest distance to " CD2 LEU A 297 " =    0.817
peak=    3.261 closest distance to " O   HOH Z  94 " =    1.998
peak=    3.258 closest distance to " O   HOH Z 130 " =    1.149
peak=    3.258 closest distance to " CA  THR A 264 " =    0.797
peak=    3.257 closest distance to " CB  PRO A 243 " =    1.210
peak=    3.255 closest distance to " NH2BARG A 102 " =    1.019
peak=    3.255 closest distance to " CG2 VAL A 197 " =    1.286
peak=    3.250 closest distance to " NH1 ARG A  56 " =    1.131
peak=    3.250 closest distance to " CG1 ILE A  49 " =    1.730
peak=    3.245 closest distance to " O   HOH Z 355 " =    1.888
peak=    3.242 closest distance to " O   HOH Z 261 " =    1.753
peak=    3.236 closest distance to " CA  ARG A 139 " =    1.422
peak=    3.234 closest distance to " CB  ALA A 248 " =    1.369
peak=    3.234 closest distance to " N   SER A 271 " =    1.015
peak=    3.234 closest distance to " N   ASN A 252 " =    1.209
peak=    3.231 closest distance to " N   PHE A 130 " =    1.169
peak=    3.228 closest distance to " O   GLN A 278 " =    1.259
peak=    3.228 closest distance to " O   HOH Z  21 " =    1.794
peak=    3.220 closest distance to " O   HOH Z 350 " =    1.305
peak=    3.220 closest distance to " OH  TYR A 169 " =    0.830
peak=    3.218 closest distance to " NZ  LYS A 181 " =    0.891
peak=    3.216 closest distance to " O   HOH Z 151 " =    1.849
peak=    3.216 closest distance to " CD  ARG A  56 " =    1.397
peak=    3.211 closest distance to " CB  SER A 216 " =    0.896
peak=    3.209 closest distance to " O   HOH Z 133 " =    1.705
peak=    3.208 closest distance to " O   HOH Z 289 " =    1.689
peak=    3.206 closest distance to " N   GLU A  44 " =    1.011
peak=    3.205 closest distance to " CA  THR A 294 " =    1.679
peak=    3.204 closest distance to " O   HOH Z 128 " =    2.015
peak=    3.201 closest distance to " O   HOH Z 374 " =    2.928
peak=    3.197 closest distance to " OD2 ASP A 298 " =    3.265
peak=    3.191 closest distance to " CG  MET A 188 " =    0.868
peak=    3.191 closest distance to " O   HOH Z 433 " =    1.895
peak=    3.190 closest distance to " O   HOH Z 109 " =    2.158
peak=    3.183 closest distance to " CG  GLN A  11 " =    1.234
peak=    3.180 closest distance to " CA  GLY A 267 " =    0.719
peak=    3.177 closest distance to " ND2 ASN A 301 " =    1.000
peak=    3.175 closest distance to " CB  PHE A 283 " =    0.889
peak=    3.175 closest distance to " ND1 HIS A  81 " =    1.643
peak=    3.174 closest distance to " O   HOH Z 423 " =    3.127
peak=    3.172 closest distance to " O   HOH Z 345 " =    3.453
peak=    3.167 closest distance to " CA  ASP A 162 " =    1.165
peak=    3.159 closest distance to " CB  ALA A 256 " =    1.368
peak=    3.159 closest distance to " CB  ALA A 291 " =    1.304
peak=    3.158 closest distance to " CB  ALA A 137 " =    1.154
peak=    3.158 closest distance to " O   HOH Z 126 " =    2.170
peak=    3.156 closest distance to " OE1 GLN A  58 " =    3.191
peak=    3.153 closest distance to " CG  ASP A 231 " =    1.133
peak=    3.152 closest distance to " O   HOH Z 256 " =    2.208
peak=    3.152 closest distance to " CA  LYS A  48 " =    1.401
peak=    3.150 closest distance to " CD  LYS A 119 " =    1.751
peak=    3.145 closest distance to " CB  ILE A 120 " =    1.452
peak=    3.145 closest distance to " O   HOH Z 263 " =    1.599
peak=    3.143 closest distance to " O   ALA A 292 " =    1.466
peak=    3.142 closest distance to " N   LYS A 166 " =    0.896
peak=    3.141 closest distance to " N   ASP A 231 " =    1.207
peak=    3.140 closest distance to " OD2 ASP A 286 " =    2.361
peak=    3.137 closest distance to " CA  VAL A 125 " =    1.389
peak=    3.137 closest distance to " CA  ASN A 176 " =    1.276
peak=    3.133 closest distance to " O   HOH Z 207 " =    2.763
peak=    3.131 closest distance to " O   HOH Z 280 " =    2.716
peak=    3.127 closest distance to " O   HOH Z  89 " =    3.778
peak=    3.121 closest distance to " CD2 LEU A 255 " =    1.489
peak=    3.116 closest distance to " O   HOH Z  22 " =    2.422
peak=    3.110 closest distance to " CB  LEU A 261 " =    1.051
peak=    3.106 closest distance to " CG1 ILE A 120 " =    0.994
peak=    3.106 closest distance to " O   THR A 251 " =    1.262
peak=    3.095 closest distance to " O   HOH Z 432 " =    1.785
peak=    3.094 closest distance to " O   ALA A 158 " =    1.246
peak=    3.094 closest distance to " O   HOH Z 416 " =    1.148
peak=    3.094 closest distance to " O   HOH Z 281 " =    2.841
peak=    3.090 closest distance to " O   HOH Z 367 " =    1.698
peak=    3.087 closest distance to " CA  LYS A 117 " =    1.327
peak=    3.086 closest distance to " CB  PHE A  16 " =    1.274
peak=    3.085 closest distance to " O   HOH Z 162 " =    1.666
peak=    3.075 closest distance to " CE1 PHE A 208 " =    1.119
peak=    3.075 closest distance to " CG  LEU A 101 " =    1.258
peak=    3.069 closest distance to " O   SER A 273 " =    1.798
peak=    3.067 closest distance to " CB  PRO A 213 " =    1.825
peak=    3.060 closest distance to " O   HOH Z 433 " =    3.883
peak=    3.058 closest distance to " N   THR A  42 " =    1.278
peak=    3.051 closest distance to " CB  SER A  26 " =    0.879
peak=    3.051 closest distance to " OD1 ASN A  69 " =    2.479
peak=    3.049 closest distance to " CB  THR A  31 " =    1.456
peak=    3.036 closest distance to " CB  ASP A 140 " =    0.746
peak=    3.022 closest distance to " CA  CYS A 254 " =    1.298

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 227         
Filter by distance & map next to the model:
   mapped sites are within: 0.555 - 5.625
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 225 from: 227
   mapped sites are within: 0.718 - 5.625

peak=   -4.977 closest distance to " CG2 VAL A 230 " =    0.932
peak=   -4.840 closest distance to " O   HOH Z 166 " =    1.482
peak=   -4.700 closest distance to " CD  ARG A 138 " =    1.222
peak=   -4.567 closest distance to " CD1 PHE A  59 " =    1.906
peak=   -4.393 closest distance to " O   HOH Z 400 " =    1.029
peak=   -4.320 closest distance to " O   HOH Z  52 " =    2.013
peak=   -4.280 closest distance to " NH2 ARG A  66 " =    1.257
peak=   -4.264 closest distance to " CG  GLN A  88 " =    0.980
peak=   -4.241 closest distance to " CB  ALA A 291 " =    2.581
peak=   -4.210 closest distance to " O   HOH Z  19 " =    2.180
peak=   -4.209 closest distance to " CG  ARG A 138 " =    0.974
peak=   -4.200 closest distance to " O   HOH Z 351 " =    1.577
peak=   -4.142 closest distance to " CD  GLN A 223 " =    1.447
peak=   -4.116 closest distance to " CD2 LEU A 237 " =    2.557
peak=   -4.084 closest distance to " O   HOH Z 151 " =    1.218
peak=   -4.066 closest distance to " CG  ASP A 231 " =    0.802
peak=   -4.051 closest distance to " O   HOH Z 411 " =    5.140
peak=   -4.030 closest distance to " O   HOH Z  13 " =    1.581
peak=   -3.967 closest distance to " O   HOH Z 184 " =    1.009
peak=   -3.953 closest distance to " O   PRO A 198 " =    1.314
peak=   -3.943 closest distance to " CG  ARG A 269 " =    2.369
peak=   -3.921 closest distance to " OXT GLY A 302 " =    3.038
peak=   -3.915 closest distance to " C   ASN A 285 " =    2.441
peak=   -3.873 closest distance to " CA  TYR A  68 " =    2.904
peak=   -3.867 closest distance to " CA  ASP A 298 " =    1.040
peak=   -3.859 closest distance to " CA  SER A 164 " =    2.041
peak=   -3.841 closest distance to " CG2 VAL A 112 " =    2.561
peak=   -3.840 closest distance to " CA  GLU A 277 " =    1.324
peak=   -3.832 closest distance to " O   HOH Z 113 " =    2.288
peak=   -3.789 closest distance to " OG1 THR A  82 " =    1.797
peak=   -3.784 closest distance to " O   HOH Z 388 " =    1.742
peak=   -3.782 closest distance to " O   HOH Z   5 " =    1.624
peak=   -3.774 closest distance to " CD1 LEU A  25 " =    2.497
peak=   -3.765 closest distance to " OH  TYR A 169 " =    0.996
peak=   -3.755 closest distance to " O   SER A 271 " =    2.176
peak=   -3.751 closest distance to " OG  SER A  26 " =    1.431
peak=   -3.739 closest distance to " O   HOH Z 407 " =    3.371
peak=   -3.738 closest distance to " O   HOH Z 231 " =    1.419
peak=   -3.727 closest distance to " O   HOH Z 103 " =    2.072
peak=   -3.684 closest distance to " O   HOH Z 423 " =    1.127
peak=   -3.683 closest distance to " C   THR A 279 " =    1.191
peak=   -3.678 closest distance to " O   HOH Z  43 " =    1.489
peak=   -3.662 closest distance to " O   HOH Z 109 " =    3.531
peak=   -3.653 closest distance to " O   VAL A 121 " =    1.045
peak=   -3.640 closest distance to " CB  ALA A 161 " =    2.676
peak=   -3.636 closest distance to " N   ALA A 226 " =    2.136
peak=   -3.636 closest distance to " CD  GLU A 236 " =    1.041
peak=   -3.636 closest distance to " O   HOH Z 136 " =    2.615
peak=   -3.631 closest distance to " CA  ASN A 127 " =    1.014
peak=   -3.627 closest distance to " CB  ALA A  43 " =    2.682
peak=   -3.626 closest distance to " CD2 PHE A  61 " =    1.964
peak=   -3.624 closest distance to " OD2 ASP A 298 " =    1.020
peak=   -3.608 closest distance to " O   HOH Z 165 " =    1.892
peak=   -3.607 closest distance to " CG  MET A 105 " =    0.945
peak=   -3.601 closest distance to " CA  VAL A 197 " =    1.064
peak=   -3.595 closest distance to " O   HOH Z 422 " =    1.265
peak=   -3.589 closest distance to " OG ASER A 134 " =    1.146
peak=   -3.584 closest distance to " O   HOH Z  49 " =    0.742
peak=   -3.579 closest distance to " OD1 ASN A 148 " =    1.381
peak=   -3.577 closest distance to " CA  GLY A 203 " =    2.298
peak=   -3.574 closest distance to " CG1 VAL A 296 " =    1.285
peak=   -3.571 closest distance to " O   HOH Z 222 " =    1.395
peak=   -3.569 closest distance to " CD1 TYR A 247 " =    2.294
peak=   -3.562 closest distance to " O   HOH Z 132 " =    1.419
peak=   -3.558 closest distance to " CG  TRP A 266 " =    1.980
peak=   -3.557 closest distance to " O   HOH Z 394 " =    1.727
peak=   -3.556 closest distance to " CA  TYR A  68 " =    2.841
peak=   -3.554 closest distance to " O   HOH Z 183 " =    1.450
peak=   -3.536 closest distance to " O   ALA A   7 " =    1.669
peak=   -3.536 closest distance to " CE2 TYR A  30 " =    2.774
peak=   -3.535 closest distance to " O   HOH Z 210 " =    1.575
peak=   -3.535 closest distance to " OE1 GLN A  88 " =    0.915
peak=   -3.531 closest distance to " ND2BASN A 224 " =    1.863
peak=   -3.526 closest distance to " O   HOH Z 396 " =    1.613
peak=   -3.520 closest distance to " CG  LEU A   5 " =    1.546
peak=   -3.519 closest distance to " CD  GLN A  58 " =    1.161
peak=   -3.517 closest distance to " O   HOH Z  37 " =    1.320
peak=   -3.515 closest distance to " N   ARG A 275 " =    1.119
peak=   -3.507 closest distance to " O   HOH Z 252 " =    1.249
peak=   -3.494 closest distance to " CA  GLY A 241 " =    3.261
peak=   -3.484 closest distance to " O   HOH Z 231 " =    1.862
peak=   -3.478 closest distance to " OG  SER A  97 " =    2.326
peak=   -3.476 closest distance to " O   HOH Z 290 " =    1.161
peak=   -3.470 closest distance to " N   ASP A 272 " =    1.175
peak=   -3.470 closest distance to " CD1 LEU A 228 " =    2.502
peak=   -3.470 closest distance to " N   GLN A  58 " =    1.425
peak=   -3.468 closest distance to " O   HOH Z 216 " =    2.166
peak=   -3.467 closest distance to " O   HOH Z 246 " =    1.355
peak=   -3.464 closest distance to " O   HOH Z 234 " =    4.183
peak=   -3.464 closest distance to " CD  PRO A 243 " =    1.794
peak=   -3.456 closest distance to " CB  TRP A  85 " =    2.558
peak=   -3.446 closest distance to " OG  SER A  87 " =    1.759
peak=   -3.442 closest distance to " CD  PRO A 213 " =    2.293
peak=   -3.428 closest distance to " O   HOH Z 418 " =    1.506
peak=   -3.428 closest distance to " O   HOH Z  91 " =    2.051
peak=   -3.426 closest distance to " O   SER A 164 " =    2.021
peak=   -3.424 closest distance to " N   SER A   3 " =    2.412
peak=   -3.423 closest distance to " N   SER A 134 " =    1.213
peak=   -3.422 closest distance to " CA  ALA A 137 " =    2.617
peak=   -3.422 closest distance to " O   SER A 135 " =    1.918
peak=   -3.421 closest distance to " C   ALA A 158 " =    1.357
peak=   -3.416 closest distance to " O   HOH Z  60 " =    2.038
peak=   -3.413 closest distance to " CB  ARG A 138 " =    1.391
peak=   -3.410 closest distance to " CD2 LEU A 167 " =    1.804
peak=   -3.401 closest distance to " CA  HIS A  86 " =    2.241
peak=   -3.395 closest distance to " O   HOH Z 198 " =    1.652
peak=   -3.392 closest distance to " O   GLU A  44 " =    1.592
peak=   -3.392 closest distance to " CB  ALA A 248 " =    2.041
peak=   -3.389 closest distance to " O   HOH Z   6 " =    1.900
peak=   -3.389 closest distance to " O   TYR A  15 " =    1.643
peak=   -3.388 closest distance to " CD1 LEU A 101 " =    2.550
peak=   -3.382 closest distance to " CB  ALA A  10 " =    2.128
peak=   -3.382 closest distance to " CD  ARG A  14 " =    3.295
peak=   -3.380 closest distance to " O   HOH Z 196 " =    2.126
peak=   -3.379 closest distance to " O   VAL A  67 " =    2.395
peak=   -3.379 closest distance to " CD  ARG A 156 " =    2.139
peak=   -3.373 closest distance to " O   HOH Z 402 " =    1.276
peak=   -3.373 closest distance to " O   HOH Z  58 " =    0.842
peak=   -3.363 closest distance to " CA  GLY A 241 " =    2.213
peak=   -3.363 closest distance to " CB  PRO A 243 " =    2.783
peak=   -3.362 closest distance to " O   GLY A 211 " =    1.897
peak=   -3.361 closest distance to " NE2 HIS A  86 " =    1.002
peak=   -3.355 closest distance to " CD1 LEU A 167 " =    2.160
peak=   -3.354 closest distance to " CB  SER A 146 " =    2.237
peak=   -3.338 closest distance to " N   THR A 235 " =    1.244
peak=   -3.336 closest distance to " CG2 ILE A  49 " =    2.809
peak=   -3.335 closest distance to " O   HOH Z 377 " =    0.934
peak=   -3.334 closest distance to " O   HOH Z 369 " =    2.408
peak=   -3.334 closest distance to " OE2 GLU A   2 " =    1.695
peak=   -3.332 closest distance to " O   HOH Z 200 " =    1.358
peak=   -3.331 closest distance to " CE3 TRP A  70 " =    1.662
peak=   -3.327 closest distance to " O   HOH Z 221 " =    1.431
peak=   -3.326 closest distance to " CG1 VAL A 112 " =    2.694
peak=   -3.320 closest distance to " O   HOH Z 185 " =    2.382
peak=   -3.318 closest distance to " O   SER A 276 " =    1.747
peak=   -3.318 closest distance to " O   HOH Z 120 " =    1.647
peak=   -3.315 closest distance to " N   GLU A   2 " =    1.268
peak=   -3.312 closest distance to " O   HOH Z 414 " =    2.093
peak=   -3.312 closest distance to " NH1 ARG A 195 " =    0.942
peak=   -3.311 closest distance to " C   HIS A 108 " =    1.098
peak=   -3.311 closest distance to " CG  PRO A 243 " =    1.706
peak=   -3.310 closest distance to " O   HOH Z 385 " =    4.008
peak=   -3.309 closest distance to " O   HOH Z 191 " =    5.625
peak=   -3.308 closest distance to " O   HOH Z 189 " =    2.005
peak=   -3.300 closest distance to " OD2 ASP A 171 " =    1.954
peak=   -3.299 closest distance to " CD1 LEU A 101 " =    2.721
peak=   -3.294 closest distance to " O   HOH Z 120 " =    0.947
peak=   -3.293 closest distance to " ND2 ASN A  60 " =    1.475
peak=   -3.290 closest distance to " CE3 TRP A 150 " =    2.179
peak=   -3.288 closest distance to " O   HOH Z 252 " =    4.009
peak=   -3.287 closest distance to " CD  GLN A 223 " =    0.718
peak=   -3.287 closest distance to " O   HOH Z 102 " =    1.688
peak=   -3.286 closest distance to " CH2 TRP A 177 " =    2.108
peak=   -3.285 closest distance to " O   HOH Z  30 " =    0.790
peak=   -3.283 closest distance to " O   HOH Z  17 " =    1.257
peak=   -3.283 closest distance to " CG  ASP A  50 " =    2.296
peak=   -3.282 closest distance to " O   HOH Z 118 " =    4.781
peak=   -3.280 closest distance to " O   HOH Z 348 " =    2.228
peak=   -3.277 closest distance to " O   HOH Z 292 " =    4.450
peak=   -3.274 closest distance to " O   HOH Z 111 " =    1.337
peak=   -3.274 closest distance to " OD1 ASN A 187 " =    1.376
peak=   -3.272 closest distance to " OD1 ASN A 301 " =    0.847
peak=   -3.271 closest distance to " C   VAL A 265 " =    0.882
peak=   -3.268 closest distance to " CG2 THR A 221 " =    2.420
peak=   -3.267 closest distance to " O   HOH Z 423 " =    2.270
peak=   -3.264 closest distance to " CG  GLU A  53 " =    1.446
peak=   -3.262 closest distance to " O   HOH Z  71 " =    1.376
peak=   -3.262 closest distance to " CG  PHE A 283 " =    3.036
peak=   -3.260 closest distance to " O   THR A  18 " =    1.644
peak=   -3.258 closest distance to " CG2 THR A   4 " =    1.893
peak=   -3.258 closest distance to " CD1 LEU A   5 " =    2.507
peak=   -3.257 closest distance to " O   HOH Z 176 " =    1.373
peak=   -3.255 closest distance to " CE2 TRP A  85 " =    0.910
peak=   -3.251 closest distance to " O   HOH Z  38 " =    1.233
peak=   -3.245 closest distance to " OE1 GLN A  88 " =    1.173
peak=   -3.241 closest distance to " CH2 TRP A 179 " =    1.167
peak=   -3.239 closest distance to " O   HOH Z 174 " =    2.021
peak=   -3.231 closest distance to " O   VAL A 174 " =    1.974
peak=   -3.225 closest distance to " CB  ALA A 100 " =    1.957
peak=   -3.225 closest distance to " O   HOH Z 409 " =    5.363
peak=   -3.225 closest distance to " O   HOH Z 105 " =    2.092
peak=   -3.223 closest distance to " O   HOH Z  64 " =    1.769
peak=   -3.220 closest distance to " O   HOH Z 275 " =    1.609
peak=   -3.218 closest distance to " CG1 VAL A 112 " =    2.646
peak=   -3.206 closest distance to " CG  ARG A 219 " =    2.472
peak=   -3.203 closest distance to " CG1 VAL A  78 " =    2.575
peak=   -3.190 closest distance to " N   ASP A 191 " =    1.369
peak=   -3.187 closest distance to " N   THR A  18 " =    1.293
peak=   -3.187 closest distance to " O   HOH Z 243 " =    2.337
peak=   -3.186 closest distance to " O   HOH Z 136 " =    1.232
peak=   -3.184 closest distance to " CD  ARG A 139 " =    1.530
peak=   -3.183 closest distance to " CA  SER A 276 " =    1.443
peak=   -3.178 closest distance to " CB  ALA A 291 " =    2.149
peak=   -3.176 closest distance to " ND2 ASN A  45 " =    1.025
peak=   -3.163 closest distance to " O   HOH Z 198 " =    2.593
peak=   -3.162 closest distance to " O   HOH Z 259 " =    4.328
peak=   -3.158 closest distance to " O   HOH Z 150 " =    2.033
peak=   -3.158 closest distance to " ND2 ASN A  60 " =    1.891
peak=   -3.157 closest distance to " OD1 ASN A 173 " =    1.701
peak=   -3.157 closest distance to " O   HOH Z 353 " =    2.587
peak=   -3.155 closest distance to " O   HOH Z 105 " =    3.158
peak=   -3.152 closest distance to " O   LEU A 255 " =    1.648
peak=   -3.150 closest distance to " CD2 LEU A 222 " =    2.038
peak=   -3.145 closest distance to " NH2AARG A 275 " =    5.160
peak=   -3.139 closest distance to " NH2BARG A 145 " =    2.515
peak=   -3.124 closest distance to " OD1 ASN A  39 " =    2.258
peak=   -3.122 closest distance to " OG  SER A  32 " =    1.246
peak=   -3.113 closest distance to " OE2 GLU A 277 " =    2.799
peak=   -3.113 closest distance to " C   PRO A 213 " =    2.007
peak=   -3.107 closest distance to " O   HOH Z 380 " =    4.612
peak=   -3.105 closest distance to " CB  ASP A 162 " =    2.447
peak=   -3.104 closest distance to " OE2 GLU A  53 " =    1.221
peak=   -3.090 closest distance to " O   HOH Z 109 " =    1.040
peak=   -3.087 closest distance to " NE2 GLN A  88 " =    1.052
peak=   -3.080 closest distance to " O   HOH Z 171 " =    2.454
peak=   -3.078 closest distance to " CG2AVAL A  41 " =    2.701
peak=   -3.073 closest distance to " N   ALA A  43 " =    2.612
peak=   -3.071 closest distance to " CE  MET A 105 " =    2.101
peak=   -3.059 closest distance to " O   HOH Z  39 " =    2.254
peak=   -3.050 closest distance to " O   HOH Z 251 " =    1.789
peak=   -3.049 closest distance to " O   ALA A   1 " =    2.131
peak=   -3.047 closest distance to " CB  ARG A  79 " =    2.616
peak=   -3.022 closest distance to " CZ  PHE A 218 " =    1.246
peak=   -3.021 closest distance to " O   HOH Z  90 " =    1.684
peak=   -3.016 closest distance to " CG2 VAL A 189 " =    2.170

================= 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    :  0.4846 0.4652   6.286819e+00   6.266900e+00
   1_bss:  0.4777 0.4571   6.283507e+00   6.260711e+00
   1_xyz:  0.3996 0.4146   6.182868e+00   6.205692e+00
   1_adp:  0.3544 0.3937   6.105482e+00   6.175728e+00
   1_occ:  0.3536 0.3928   6.104560e+00   6.176210e+00
   2_bss:  0.3523 0.3904   6.105973e+00   6.175495e+00
   2_xyz:  0.2813 0.3370   5.929071e+00   6.061096e+00
   2_adp:  0.2641 0.3233   5.887318e+00   6.028377e+00
   2_occ:  0.2639 0.3239   5.887426e+00   6.028407e+00
   3_bss:  0.2626 0.3222   5.887352e+00   6.027341e+00
   3_xyz:  0.2088 0.2584   5.676491e+00   5.839920e+00
   3_adp:  0.1906 0.2420   5.609373e+00   5.793123e+00
   3_occ:  0.1904 0.2418   5.608899e+00   5.793145e+00
   4_bss:  0.1906 0.2422   5.609859e+00   5.793259e+00
   4_xyz:  0.1522 0.2007   5.405968e+00   5.624075e+00
   4_adp:  0.1449 0.1907   5.358866e+00   5.566460e+00
   4_occ:  0.1448 0.1906   5.358435e+00   5.566357e+00
   5_bss:  0.1448 0.1910   5.358804e+00   5.566293e+00
   5_xyz:  0.1339 0.1790   5.292024e+00   5.503951e+00
   5_adp:  0.1298 0.1788   5.278192e+00   5.502768e+00
   5_occ:  0.1298 0.1788   5.278003e+00   5.502626e+00
   5_bss:  0.1298 0.1788   5.277898e+00   5.502535e+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  50.000   6.774  10.856   6.496   0.000   0.000   0.000
   1_xyz:  0.300  50.000   6.774  10.856   6.496   0.000   0.000   0.000
   1_adp:  0.300  50.000   6.774  10.856   6.496   0.000   0.000   0.000
   1_occ:  0.300  50.000   6.774  10.856   6.496   0.000   0.000   0.000
   2_bss:  0.294  50.000   4.067   7.242   4.225   0.000   0.000   0.000
   2_xyz:  0.294  50.000   4.067   7.242   4.225   0.000   0.000   0.000
   2_adp:  0.294  50.000   4.067   7.242   4.225   0.000   0.000   0.000
   2_occ:  0.294  50.000   4.067   7.242   4.225   0.000   0.000   0.000
   3_bss:  0.321  65.415   2.666   4.709   3.146   0.000   0.000   0.000
   3_xyz:  0.321  65.415   2.666   4.709   3.146   0.000   0.000   0.000
   3_adp:  0.321  65.415   2.666   4.709   3.146   0.000   0.000   0.000
   3_occ:  0.321  65.415   2.666   4.709   3.146   0.000   0.000   0.000
   4_bss:  0.317  65.415   2.055   3.442   2.810   0.000   0.000   0.000
   4_xyz:  0.317  65.415   2.055   3.442   2.810   0.000   0.000   0.000
   4_adp:  0.317  65.415   2.055   3.442   2.810   0.000   0.000   0.000
   4_occ:  0.317  65.415   2.055   3.442   2.810   0.000   0.000   0.000
   5_bss:  0.324  64.489   1.640   2.572   2.607   0.000   0.000   0.000
   5_xyz:  0.324  64.489   1.640   2.572   2.607   0.000   0.000   0.000
   5_adp:  0.324  64.489   1.640   2.572   2.607   0.000   0.000   0.000
   5_occ:  0.324  64.489   1.640   2.572   2.607   0.000   0.000   0.000
   5_bss:  0.325  67.356  -0.581   0.174   0.407   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  56.950 0.4331  0.4915    67871.732
   1_bss:  57.296 0.4270  0.6086    66586.971
   1_xyz:  48.646 0.5361  0.7478    51175.997
   1_adp:  44.550 0.5873  0.8583    45097.545
   1_occ:  44.549 0.5873  0.8574    45113.406
   2_bss:  44.338 0.5898  0.7812    44818.368
   2_xyz:  36.484 0.6832  0.8963    31457.233
   2_adp:  34.326 0.7088  0.9217    28691.299
   2_occ:  34.365 0.7083  0.9207    28709.768
   3_bss:  34.218 0.7100  0.8715    28563.280
   3_xyz:  25.856 0.8025  0.9524    17263.580
   3_adp:  24.052 0.8217  0.9607    15369.727
   3_occ:  24.050 0.8217  0.9606    15377.496
   4_bss:  24.026 0.8220  0.9365    15368.577
   4_xyz:  19.423 0.8666  0.9690    10238.032
   4_adp:  17.881 0.8817  0.9746     9175.113
   4_occ:  17.875 0.8818  0.9746     9183.831
   5_bss:  17.854 0.8820  0.9580     9178.273
   5_xyz:  16.374 0.8956  0.9636     8074.969
   5_adp:  16.312 0.8962  0.9579     8061.736
   5_occ:  16.307 0.8963  0.9579     8059.263
   5_bss:  16.304 0.8963  0.9569     8058.575
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4456e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4456e+01
   1_xyz:   1.718  0.013  0.109 18.038  0.007  4.126   1.4606e-01
   1_adp:   1.718  0.013  0.109 18.038  0.007  4.126   1.4606e-01
   1_occ:   1.718  0.013  0.109 18.038  0.007  4.126   1.4606e-01
   2_bss:   1.718  0.013  0.109 18.038  0.007  4.126   1.4606e-01
   2_xyz:   1.257  0.009  0.084 16.368  0.005  4.108   9.0982e-02
   2_adp:   1.257  0.009  0.084 16.368  0.005  4.108   9.0982e-02
   2_occ:   1.257  0.009  0.084 16.368  0.005  4.108   9.0982e-02
   3_bss:   1.257  0.009  0.084 16.368  0.005  4.108   9.0982e-02
   3_xyz:   1.081  0.007  0.079 15.352  0.004  4.128   6.9498e-02
   3_adp:   1.081  0.007  0.079 15.352  0.004  4.128   6.9498e-02
   3_occ:   1.081  0.007  0.079 15.352  0.004  4.128   6.9498e-02
   4_bss:   1.081  0.007  0.079 15.352  0.004  4.128   6.9498e-02
   4_xyz:   1.107  0.009  0.084 15.535  0.004  4.116   7.3739e-02
   4_adp:   1.107  0.009  0.084 15.535  0.004  4.116   7.3739e-02
   4_occ:   1.107  0.009  0.084 15.535  0.004  4.116   7.3739e-02
   5_bss:   1.107  0.009  0.084 15.535  0.004  4.116   7.3739e-02
   5_xyz:   1.031  0.008  0.079 15.406  0.003  4.122   6.3522e-02
   5_adp:   1.031  0.008  0.079 15.406  0.003  4.122   6.3522e-02
   5_occ:   1.031  0.008  0.079 15.406  0.003  4.122   6.3522e-02
   5_bss:   1.031  0.008  0.079 15.406  0.003  4.122   6.3522e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0601e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0601e+00
   1_xyz:  15.461  0.127  0.496 87.901  0.049  2.198   1.0498e-01
   1_adp:  15.461  0.127  0.496 87.901  0.049  2.198   1.0498e-01
   1_occ:  15.461  0.127  0.496 87.901  0.049  2.198   1.0498e-01
   2_bss:  15.461  0.127  0.496 87.901  0.049  2.198   1.0498e-01
   2_xyz:   7.838  0.083  0.302 85.905  0.025  2.114   6.8602e-02
   2_adp:   7.838  0.083  0.302 85.905  0.025  2.114   6.8602e-02
   2_occ:   7.838  0.083  0.302 85.905  0.025  2.114   6.8602e-02
   3_bss:   7.838  0.083  0.302 85.905  0.025  2.114   6.8602e-02
   3_xyz:   7.679  0.061  0.259 82.263  0.056  2.292   7.9756e-02
   3_adp:   7.679  0.061  0.259 82.263  0.056  2.292   7.9756e-02
   3_occ:   7.679  0.061  0.259 82.263  0.056  2.292   7.9756e-02
   4_bss:   7.679  0.061  0.259 82.263  0.056  2.292   7.9756e-02
   4_xyz:   7.403  0.056  0.406 86.810  0.039  2.308   5.6445e-02
   4_adp:   7.403  0.056  0.406 86.810  0.039  2.308   5.6445e-02
   4_occ:   7.403  0.056  0.406 86.810  0.039  2.308   5.6445e-02
   5_bss:   7.403  0.056  0.406 86.810  0.039  2.308   5.6445e-02
   5_xyz:   7.742  0.053  0.442 81.260  0.041  2.357   3.6013e-02
   5_adp:   7.742  0.053  0.442 81.260  0.041  2.357   3.6013e-02
   5_occ:   7.742  0.053  0.442 81.260  0.041  2.357   3.6013e-02
   5_bss:   7.742  0.053  0.442 81.260  0.041  2.357   3.6013e-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: 126.13   0.00  13.69  81.70   0.00  11.07 126.13   0.00  27.97
   1_occ: 126.13   0.00  13.69  81.70   0.00  11.07 126.13   0.00  27.97
   2_bss: 126.13   0.00  13.69  81.70   0.00  11.07 126.13   0.00  27.97
   2_xyz: 126.13   0.00  13.69  81.70   0.00  11.07 126.13   0.00  27.97
   2_adp: 122.15   0.00  13.38  79.79   0.00  10.09 122.15   0.00  31.26
   2_occ: 122.15   0.00  13.38  79.79   0.00  10.09 122.15   0.00  31.26
   3_bss: 122.15   0.00  13.38  79.79   0.00  10.09 122.15   0.00  31.26
   3_xyz: 122.15   0.00  13.38  79.79   0.00  10.09 122.15   0.00  31.26
   3_adp: 118.20   0.00  14.78  99.54   0.00  10.08 118.20   0.00  40.37
   3_occ: 118.20   0.00  14.78  99.54   0.00  10.08 118.20   0.00  40.37
   4_bss: 118.20   0.00  14.78  99.54   0.00  10.08 118.20   0.00  40.37
   4_xyz: 118.20   0.00  14.78  99.54   0.00  10.08 118.20   0.00  40.37
   4_adp: 113.69   0.00  14.09  98.85   0.00   9.45 113.69   1.98  39.32
   4_occ: 113.69   0.00  14.09  98.85   0.00   9.45 113.69   1.98  39.32
   5_bss: 113.69   0.00  14.09  98.85   0.00   9.45 113.69   1.98  39.32
   5_xyz: 113.69   0.00  14.09  98.85   0.00   9.45 113.69   1.98  39.32
   5_adp: 104.34   0.00  13.97 100.40   0.00   9.19 104.34   1.70  39.97
   5_occ: 104.34   0.00  13.97 100.40   0.00   9.19 104.34   1.70  39.97
   5_bss: 106.58   2.24  16.21 102.64   2.24  11.43 106.58   3.94  42.21
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.137    0.011    0.413
   1_adp:    1.137    0.011    0.413
   1_occ:    1.137    0.011    0.413
   2_bss:    1.137    0.011    0.413
   2_xyz:    1.615    0.025    0.580
   2_adp:    1.615    0.025    0.580
   2_occ:    1.615    0.025    0.580
   3_bss:    1.615    0.025    0.580
   3_xyz:    1.582    0.053    0.667
   3_adp:    1.582    0.053    0.667
   3_occ:    1.582    0.053    0.667
   4_bss:    1.582    0.053    0.667
   4_xyz:    1.712    0.030    0.753
   4_adp:    1.712    0.030    0.753
   4_occ:    1.712    0.030    0.753
   5_bss:    1.712    0.030    0.753
   5_xyz:    1.786    0.072    0.779
   5_adp:    1.786    0.072    0.779
   5_occ:    1.786    0.072    0.779
   5_bss:    1.786    0.072    0.779
------------------------------------------------------------------------

CPU time actual refinement: 336.87


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/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_1072/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1072/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 336.72 
  Macro-tasks:
    bulk solvent and scale       = 35.03  
    individual site refinement   = 142.31 
    weights calculation          = 31.97  
    collect and process          = 6.57   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 216.00 
  Micro-tasks:
    mask                            = 2.42   
    f_calc                          = 106.57 
    alpha_beta                      = 8.54   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 117.50 
    fmodel                         = 6.68   
    r_factors                      = 0.20   
    phase_errors                   = 10.58  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 253.92 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.760 micro seconds
Total CPU time: 5.84 minutes
from_scatterers_fft:    656 calls, 106.35 s
gradients_fft:          602 calls, 104.28 s

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

# Date 2008-01-16 Time 03:07:43 PST -0800 (1200481663.64 s)
Start R-work = 0.4846, R-free = 0.4652 (no bulk solvent and anisotropic scale)
Final R-work = 0.1451, R-free = 0.1930 (no bulk solvent and anisotropic scale)

Start R-work = 0.4777, R-free = 0.4571
Final R-work = 0.1298, R-free = 0.1788