# Date 2008-01-16 Time 02:27:52 PST -0800 (1200479272.27 s)
#phil __OFF__

Command line arguments: "../846.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 = 7218
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 846

-------------------------------------------------------------------------------
  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: (70.6012, 48.1033, 88.5498, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.24, 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: (70.6012, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1485 2.01073
Completeness in resolution range: 0.949954
Completeness with d_max=infinity: 0.947015

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1485
                             d_min =   2.0107

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: (70.6012, 48.1033, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1485 2.01073
Completeness in resolution range: 0.949954
Completeness with d_max=infinity: 0.947015

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1489 -  4.3020 [2174/2202]  1954   220  10.1%
  bin  2:  4.3020 -  3.4276 [2068/2087]  1864   204   9.9%
  bin  3:  3.4276 -  2.9982 [2065/2085]  1857   208  10.1%
  bin  4:  2.9982 -  2.7258 [2032/2057]  1830   202   9.9%
  bin  5:  2.7258 -  2.5314 [2013/2032]  1808   205  10.2%
  bin  6:  2.5314 -  2.3827 [2007/2053]  1810   197   9.8%
  bin  7:  2.3827 -  2.2638 [1999/2032]  1801   198   9.9%
  bin  8:  2.2638 -  2.1656 [2002/2038]  1796   206  10.3%
  bin  9:  2.1656 -  2.0824 [1989/2018]  1794   195   9.8%
  bin 10:  2.0824 -  2.0107 [1240/2017]  1116   124  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.58 -     2.24: 11
        2.24 -     2.91: 1371
        2.91 -     3.57: 4339
        3.57 -     4.24: 8945
        4.24 -     4.90: 12916
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.576 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  1.762 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  1.762 3.040 -x+1,y-1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " NH2 ARG A  24 " - " OG  SER A  95 "  1.957 3.120 -x+1,y+1/2,-z+1/2
  ... (remaining 27577 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_846/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/model_refine_001.geo

CPU time processing inputs: 9.02


============================ 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 = 70.60125 48.10325 88.54975 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5237   r_free= 0.5176   ksol= 0.00   Bsol= 0.00   scale= 0.742    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.314734                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1489 -  4.7980 0.99   1406  157 0.4356 0.4341      6.6686      6.6589|
|  2:  4.7980 -  3.8286 0.99   1353  152 0.4773 0.5208      6.9039      6.9957|
|  3:  3.8286 -  3.3506 0.99   1331  149 0.5101 0.4717      6.7548      6.7107|
|  4:  3.3506 -  3.0469 0.99   1319  137 0.5254 0.4807       6.576      6.5208|
|  5:  3.0469 -  2.8301 0.99   1308  150 0.5491 0.5019         6.4      6.4404|
|  6:  2.8301 -  2.6642 0.98   1302  145 0.5534 0.5540      6.2955      6.1925|
|  7:  2.6642 -  2.5314 0.99   1294  149 0.5378 0.4807      6.2604      6.1646|
|  8:  2.5314 -  2.4217 0.98   1303  139 0.5385 0.5274       6.197      6.1957|
|  9:  2.4217 -  2.3288 0.98   1294  146 0.5507 0.6597      6.1192      6.2068|
| 10:  2.3288 -  2.2487 0.98   1274  141 0.5812 0.5483      6.1232      6.1358|
| 11:  2.2487 -  2.1786 0.99   1283  145 0.5522 0.5622      6.0403      6.0606|
| 12:  2.1786 -  2.1165 0.98   1283  138 0.5487 0.5553      5.9715      6.0078|
| 13:  2.1165 -  2.0609 0.97   1258  139 0.5545 0.4965      5.8973       5.831|
| 14:  2.0609 -  2.0107 0.48    622   72 0.5582 0.5942      5.8759      5.7993|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1489 -  4.7980  1406   157  0.62  41.22   0.76     0.64      95999.87|
|  2:  4.7980 -  3.8286  1353   152  0.60  43.50   0.82     0.65     145411.84|
|  3:  3.8286 -  3.3506  1331   149  0.48  53.27   0.76     0.59     151302.08|
|  4:  3.3506 -  3.0469  1319   137  0.37  62.10   0.75     0.45     130275.09|
|  5:  3.0469 -  2.8301  1308   150  0.30  67.34   0.70     0.36      97921.23|
|  6:  2.8301 -  2.6642  1302   145  0.28  69.33   0.67     0.32      82631.80|
|  7:  2.6642 -  2.5314  1294   149  0.29  68.23   0.71     0.33      71994.67|
|  8:  2.5314 -  2.4217  1303   139  0.26  70.79   0.70     0.30      66485.96|
|  9:  2.4217 -  2.3288  1294   146  0.18  76.51   0.67     0.22      65493.03|
| 10:  2.3288 -  2.2487  1274   141  0.12  81.07   0.69     0.15      60664.92|
| 11:  2.2487 -  2.1786  1283   145  0.11  81.91   0.70     0.14      57893.17|
| 12:  2.1786 -  2.1165  1283   138  0.11  81.58   0.72     0.14      51903.07|
| 13:  2.1165 -  2.0609  1258   139  0.09  83.70   0.68     0.11      44429.20|
| 14:  2.0609 -  2.0107   622    72  0.10  82.45   0.70     0.11      34364.56|
|alpha:            min =        0.11 max =            0.65 mean =         0.33|
|beta:             min =    34364.56 max =       151302.08 mean =     85114.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.29|
|phase err.(work): min =        0.00 max =           89.98 mean =        67.90|
|phase err.(test): min =        0.00 max =           89.94 mean =        68.27|
|-----------------------------------------------------------------------------|

============================== 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 = 26.993935             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.067   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.983161              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 85.508   (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:        6 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      158 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      675 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1467 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2554 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3825 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4916 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6424 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7551 |
|-----------------------------------------------------------------------------|
|-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 |       54.836 |
| 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 |       1.851 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    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 = 12.475)------------------------------------------|
|    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: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5279   r_free= 0.5197   ksol= 0.00   Bsol= 0.00   scale= 0.716    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.315204                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5179   r_free= 0.5112   ksol= 0.30   Bsol= 50.00   scale= 0.911   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.71,9.93,9.73,0.00,0.00,0.00); trace/3= 8.12                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.311582                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.937864             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.682   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.417384              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.986   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5179      final r-factor (work) = 0.4687          |
| start r-factor (free) = 0.5112      final r-factor (free) = 0.4827          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 127.2394 = 22.94 * 0.50 * 6.3130 + 1.00 * 54.8361                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.1327 = 22.94 * 0.50 * 6.2761 + 1.00 * 0.1525                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4687      final r-factor (work) = 0.4270          |
| start r-factor (free) = 0.4827      final r-factor (free) = 0.4762          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.1865 = 2.42 * 1.00 * 6.2761 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.5980 = 2.42 * 1.00 * 6.0257 + 1.00 * 0.0317                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    142.32  20.98    None  None   None       |
|    all(noH): 2823   0      0.00    142.32  20.98    None  None   None       |
|    Sol.    : 438    0      0.00    142.32  31.99    None  None   None       |
|    Mac.    : 2385   0      0.00    110.27  18.96    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 -  14.232: 1252   |   5:    71.158 -  85.389:   38        |
|      1:    14.232 -  28.463:  829   |   6:    85.389 -  99.621:   16        |
|      2:    28.463 -  42.695:  410   |   7:    99.621 - 113.852:    7        |
|      3:    42.695 -  56.926:  191   |   8:   113.852 - 128.084:    1        |
|      4:    56.926 -  71.158:   77   |   9:   128.084 - 142.315:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4270 r_free = 0.4762             target_work(ml) = 6.019         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4263 r_free = 0.4770             target_work(ml) = 6.020         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4263   r_free= 0.4770   ksol= 0.30   Bsol= 50.00   scale= 1.100   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.71,9.93,9.73,0.00,0.00,0.00); trace/3= 8.12                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.019644                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4243   r_free= 0.4726   ksol= 0.30   Bsol= 50.00   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.70,5.27,5.42,0.00,0.00,0.00); trace/3= 4.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.021341                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 26.934516             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.812  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.703166              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.861  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4243      final r-factor (work) = 0.3627          |
| start r-factor (free) = 0.4726      final r-factor (free) = 0.4376          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 81.2320 = 26.93 * 0.50 * 6.0205 + 1.00 * 0.1520                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 80.4553 = 26.93 * 0.50 * 5.9618 + 1.00 * 0.1658                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3627      final r-factor (work) = 0.3489          |
| start r-factor (free) = 0.4376      final r-factor (free) = 0.4216          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2240 = 0.70 * 1.00 * 5.9618 + 1.00 * 0.0318                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3108 = 0.70 * 1.00 * 6.1147 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    129.40  17.03    None  None   None       |
|    all(noH): 2823   0      0.00    129.40  17.03    None  None   None       |
|    Sol.    : 438    0      0.00    129.40  29.62    None  None   None       |
|    Mac.    : 2385   0      0.00    79.00   14.72    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 -  12.940: 1363   |   5:    64.701 -  77.641:   19        |
|      1:    12.940 -  25.880:  897   |   6:    77.641 -  90.581:    7        |
|      2:    25.880 -  38.821:  389   |   7:    90.581 - 103.521:    2        |
|      3:    38.821 -  51.761:  112   |   8:   103.521 - 116.461:    1        |
|      4:    51.761 -  64.701:   32   |   9:   116.461 - 129.402:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3489 r_free = 0.4216             target_work(ml) = 6.099         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3487 r_free = 0.4215             target_work(ml) = 6.098         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3487   r_free= 0.4215   ksol= 0.30   Bsol= 50.00   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.70,5.27,5.42,0.00,0.00,0.00); trace/3= 4.13                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.098339                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3479   r_free= 0.4206   ksol= 0.31   Bsol= 50.00   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.20,3.39,3.22,0.00,0.00,0.00); trace/3= 2.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.100636                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.031591              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.973  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.428889              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 124.157  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3479      final r-factor (work) = 0.3021          |
| start r-factor (free) = 0.4206      final r-factor (free) = 0.3646          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.7211 = 8.03 * 0.50 * 6.1147 + 1.00 * 0.1658                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.3869 = 8.03 * 0.50 * 6.0504 + 1.00 * 0.0898                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3021      final r-factor (work) = 0.2929          |
| start r-factor (free) = 0.3646      final r-factor (free) = 0.3590          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6071 = 0.43 * 1.00 * 6.0504 + 1.00 * 0.0122                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5856 = 0.43 * 1.00 * 5.9748 + 1.00 * 0.0230                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 10     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    128.31  17.00    None  None   None       |
|    all(noH): 2823   0      0.00    128.31  17.00    None  None   None       |
|    Sol.    : 438    0      0.00    128.31  31.05    None  None   None       |
|    Mac.    : 2385   0      0.00    107.47  14.41    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 -  12.831: 1333   |   5:    64.156 -  76.988:   20        |
|      1:    12.831 -  25.663:  926   |   6:    76.988 -  89.819:    6        |
|      2:    25.663 -  38.494:  387   |   7:    89.819 - 102.650:    2        |
|      3:    38.494 -  51.325:  112   |   8:   102.650 - 115.481:    2        |
|      4:    51.325 -  64.156:   34   |   9:   115.481 - 128.313:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2929 r_free = 0.3590             target_work(ml) = 5.969         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2926 r_free = 0.3588             target_work(ml) = 5.968         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2926   r_free= 0.3588   ksol= 0.31   Bsol= 50.00   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.20,3.39,3.22,0.00,0.00,0.00); trace/3= 2.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.968195                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2921   r_free= 0.3585   ksol= 0.30   Bsol= 65.87   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.49,1.85,1.69,0.00,0.00,0.00); trace/3= 1.02                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.967659                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.424143              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.209   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.303619              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 98.952   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2921      final r-factor (work) = 0.2415          |
| start r-factor (free) = 0.3585      final r-factor (free) = 0.3008          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.2775 = 6.42 * 0.50 * 5.9735 + 1.00 * 0.0902                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.0217 = 6.42 * 0.50 * 5.8926 + 1.00 * 0.0944                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2415      final r-factor (work) = 0.2152          |
| start r-factor (free) = 0.3008      final r-factor (free) = 0.2781          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.7006 = 1.30 * 1.00 * 5.8926 + 1.00 * 0.0189                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.5073 = 1.30 * 1.00 * 5.7451 + 1.00 * 0.0179                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    119.09  18.03    None  None   None       |
|    all(noH): 2823   0      0.00    119.09  18.03    None  None   None       |
|    Sol.    : 438    0      0.00    119.09  44.33    None  None   None       |
|    Mac.    : 2385   0      0.00    98.37   13.21    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.910: 1430   |   5:    59.548 -  71.457:   59        |
|      1:    11.910 -  23.819:  738   |   6:    71.457 -  83.366:   54        |
|      2:    23.819 -  35.729:  274   |   7:    83.366 -  95.276:   17        |
|      3:    35.729 -  47.638:  151   |   8:    95.276 - 107.185:    6        |
|      4:    47.638 -  59.548:   92   |   9:   107.185 - 119.095:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2152 r_free = 0.2781             target_work(ml) = 5.712         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2150 r_free = 0.2786             target_work(ml) = 5.712         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2150   r_free= 0.2786   ksol= 0.30   Bsol= 65.87   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.49,1.85,1.69,0.00,0.00,0.00); trace/3= 1.02                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.711634                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2149   r_free= 0.2790   ksol= 0.34   Bsol= 88.09   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.57,0.93,1.33,0.00,0.00,0.00); trace/3= 0.57                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.713111                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.285428              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.508  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.215465              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.171  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2149      final r-factor (work) = 0.1781          |
| start r-factor (free) = 0.2790      final r-factor (free) = 0.2353          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.4052 = 4.29 * 0.50 * 5.7454 + 1.00 * 0.0944                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.1614 = 4.29 * 0.50 * 5.6387 + 1.00 * 0.0792                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1781      final r-factor (work) = 0.1713          |
| start r-factor (free) = 0.2353      final r-factor (free) = 0.2193          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2329 = 0.22 * 1.00 * 5.6387 + 1.00 * 0.0179                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2030 = 0.22 * 1.00 * 5.5328 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.25  16.39    None  None   None       |
|    all(noH): 2823   0      0.00    104.25  16.39    None  None   None       |
|    Sol.    : 438    0      2.08    104.25  41.55    None  None   None       |
|    Mac.    : 2385   0      0.00    93.63   11.76    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 -  10.425: 1362   |   5:    52.125 -  62.550:   63        |
|      1:    10.425 -  20.850:  853   |   6:    62.550 -  72.975:   54        |
|      2:    20.850 -  31.275:  218   |   7:    72.975 -  83.400:   18        |
|      3:    31.275 -  41.700:  136   |   8:    83.400 -  93.825:    9        |
|      4:    41.700 -  52.125:  108   |   9:    93.825 - 104.250:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1713 r_free = 0.2193             target_work(ml) = 5.502         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1710 r_free = 0.2192             target_work(ml) = 5.502         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1710   r_free= 0.2192   ksol= 0.34   Bsol= 88.09   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.57,0.93,1.33,0.00,0.00,0.00); trace/3= 0.57                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.501814                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1489 -  4.7980 0.99   1406  157 0.1185 0.1581       5.568      5.7775|
|  2:  4.7980 -  3.8286 0.99   1353  152 0.1184 0.1525      5.7366      5.9671|
|  3:  3.8286 -  3.3506 0.99   1331  149 0.1566 0.2056      5.8413      6.1391|
|  4:  3.3506 -  3.0469 0.99   1319  137 0.1891 0.2256      5.8141      5.9342|
|  5:  3.0469 -  2.8301 0.99   1308  150 0.2031 0.2283      5.6866      5.8197|
|  6:  2.8301 -  2.6642 0.98   1302  145 0.1929 0.2768      5.5601      5.7507|
|  7:  2.6642 -  2.5314 0.99   1294  149 0.1944 0.2433      5.5408      5.7085|
|  8:  2.5314 -  2.4217 0.98   1303  139 0.1947 0.2545      5.5029      5.7025|
|  9:  2.4217 -  2.3288 0.98   1294  146 0.1972 0.2774      5.4268      5.6957|
| 10:  2.3288 -  2.2487 0.98   1274  141 0.1835 0.2221      5.3352      5.4233|
| 11:  2.2487 -  2.1786 0.99   1283  145 0.1882 0.2397      5.2975      5.5712|
| 12:  2.1786 -  2.1165 0.98   1283  138 0.1797 0.2397      5.2055      5.4612|
| 13:  2.1165 -  2.0609 0.97   1258  139 0.1892 0.2261      5.1601      5.2846|
| 14:  2.0609 -  2.0107 0.48    622   72 0.1783 0.2407      5.0801        5.27|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1489 -  4.7980  1406   157  0.91  12.73   0.95     0.91      11088.75|
|  2:  4.7980 -  3.8286  1353   152  0.92  12.72   1.01     0.98      16442.84|
|  3:  3.8286 -  3.3506  1331   149  0.88  17.82   1.01     1.00      21715.61|
|  4:  3.3506 -  3.0469  1319   137  0.86  20.92   1.00     0.96      20906.93|
|  5:  3.0469 -  2.8301  1308   150  0.83  23.74   1.01     0.98      16921.54|
|  6:  2.8301 -  2.6642  1302   145  0.83  23.94   0.96     0.91      13629.26|
|  7:  2.6642 -  2.5314  1294   149  0.84  23.20   1.00     0.94      12668.36|
|  8:  2.5314 -  2.4217  1303   139  0.81  25.17   1.00     0.92      12714.56|
|  9:  2.4217 -  2.3288  1294   146  0.81  25.36   1.01     0.92      10940.77|
| 10:  2.3288 -  2.2487  1274   141  0.83  23.69   1.00     0.96       8963.08|
| 11:  2.2487 -  2.1786  1283   145  0.84  22.91   0.99     0.93       8077.37|
| 12:  2.1786 -  2.1165  1283   138  0.85  22.09   1.00     0.98       7124.43|
| 13:  2.1165 -  2.0609  1258   139  0.83  24.21   0.98     0.95       6635.90|
| 14:  2.0609 -  2.0107   622    72  0.84  22.68   0.94     0.88       5347.71|
|alpha:            min =        0.88 max =            1.00 mean =         0.95|
|beta:             min =     5347.71 max =        21715.61 mean =     12700.55|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.99 mean =        21.37|
|phase err.(test): min =        0.00 max =           89.97 mean =        20.01|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1713   r_free= 0.2192   ksol= 0.34   Bsol= 80.39   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.10,0.16,0.93,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.502369                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1713   r_free= 0.2192   ksol= 0.34   Bsol= 80.39   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.10,0.16,0.93,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.502369                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1489 -  4.7980 0.99   1406  157 0.1186 0.1587      5.5721      5.7756|
|  2:  4.7980 -  3.8286 0.99   1353  152 0.1195 0.1512      5.7361       5.963|
|  3:  3.8286 -  3.3506 0.99   1331  149 0.1570 0.2048       5.842      6.1393|
|  4:  3.3506 -  3.0469 0.99   1319  137 0.1894 0.2260      5.8149      5.9343|
|  5:  3.0469 -  2.8301 0.99   1308  150 0.2036 0.2280      5.6879      5.8201|
|  6:  2.8301 -  2.6642 0.98   1302  145 0.1929 0.2764        5.56      5.7496|
|  7:  2.6642 -  2.5314 0.99   1294  149 0.1945 0.2440      5.5414      5.7097|
|  8:  2.5314 -  2.4217 0.98   1303  139 0.1945 0.2549      5.5029      5.7027|
|  9:  2.4217 -  2.3288 0.98   1294  146 0.1972 0.2776       5.427      5.6956|
| 10:  2.3288 -  2.2487 0.98   1274  141 0.1834 0.2223      5.3357      5.4242|
| 11:  2.2487 -  2.1786 0.99   1283  145 0.1881 0.2397      5.2977      5.5712|
| 12:  2.1786 -  2.1165 0.98   1283  138 0.1794 0.2406      5.2056      5.4637|
| 13:  2.1165 -  2.0609 0.97   1258  139 0.1894 0.2259      5.1599      5.2844|
| 14:  2.0609 -  2.0107 0.48    622   72 0.1782 0.2394      5.0792      5.2682|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1489 -  4.7980  1406   157  0.91  12.46   0.95     0.91      10800.17|
|  2:  4.7980 -  3.8286  1353   152  0.92  12.65   1.01     0.98      16210.68|
|  3:  3.8286 -  3.3506  1331   149  0.88  17.75   1.01     1.00      21640.59|
|  4:  3.3506 -  3.0469  1319   137  0.86  20.90   0.99     0.95      20889.88|
|  5:  3.0469 -  2.8301  1308   150  0.83  23.72   1.00     0.98      16907.81|
|  6:  2.8301 -  2.6642  1302   145  0.83  23.93   0.96     0.91      13632.02|
|  7:  2.6642 -  2.5314  1294   149  0.84  23.18   0.99     0.94      12663.49|
|  8:  2.5314 -  2.4217  1303   139  0.81  25.18   0.99     0.92      12729.40|
|  9:  2.4217 -  2.3288  1294   146  0.81  25.36   1.00     0.92      10952.36|
| 10:  2.3288 -  2.2487  1274   141  0.83  23.72   1.00     0.95       8984.17|
| 11:  2.2487 -  2.1786  1283   145  0.84  22.94   0.99     0.92       8099.02|
| 12:  2.1786 -  2.1165  1283   138  0.85  22.11   0.99     0.97       7141.08|
| 13:  2.1165 -  2.0609  1258   139  0.83  24.21   0.97     0.94       6633.78|
| 14:  2.0609 -  2.0107   622    72  0.84  22.64   0.93     0.87       5328.03|
|alpha:            min =        0.87 max =            1.00 mean =         0.94|
|beta:             min =     5328.03 max =        21640.59 mean =     12657.02|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           90.00 mean =        21.34|
|phase err.(test): min =        0.00 max =           89.59 mean =        19.92|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.475)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.39    104.64  16.77    None  None   None       |
|    all(noH): 2823   0      0.39    104.64  16.77    None  None   None       |
|    Sol.    : 438    0      2.47    104.64  41.94    None  None   None       |
|    Mac.    : 2385   0      0.39    94.02   12.15    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:     0.389 -  10.814: 1362   |   5:    52.514 -  62.939:   63        |
|      1:    10.814 -  21.239:  853   |   6:    62.939 -  73.364:   54        |
|      2:    21.239 -  31.664:  218   |   7:    73.364 -  83.788:   18        |
|      3:    31.664 -  42.089:  136   |   8:    83.788 -  94.213:    9        |
|      4:    42.089 -  52.514:  108   |   9:    94.213 - 104.638:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 350         
Filter by distance & map next to the model:
   mapped sites are within: 0.508 - 4.545
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 344 from: 350
   mapped sites are within: 0.749 - 4.545

peak=    6.467 closest distance to " O   GLN A  11 " =    1.305
peak=    6.114 closest distance to " O   HOH Z 203 " =    1.065
peak=    6.036 closest distance to " O   HOH Z 342 " =    1.208
peak=    5.788 closest distance to " OD1 ASN A 301 " =    1.144
peak=    5.669 closest distance to " O   HOH Z 159 " =    1.288
peak=    5.644 closest distance to " O   HOH Z 120 " =    1.932
peak=    5.642 closest distance to " CD1AILE A 234 " =    1.552
peak=    5.425 closest distance to " CG1 ILE A 120 " =    1.158
peak=    5.376 closest distance to " O   SER A   3 " =    1.201
peak=    5.328 closest distance to " O   HOH Z 248 " =    1.751
peak=    5.295 closest distance to " CG  GLN A  77 " =    1.019
peak=    5.275 closest distance to " O   HOH Z 117 " =    1.906
peak=    5.242 closest distance to " O  BHOH Z 338 " =    1.269
peak=    5.050 closest distance to " O   HOH Z  82 " =    1.222
peak=    4.989 closest distance to " CB  VAL A 230 " =    1.347
peak=    4.982 closest distance to " CG  ARG A 138 " =    1.204
peak=    4.950 closest distance to " NH1 ARG A 138 " =    1.078
peak=    4.947 closest distance to " ND2 ASN A 110 " =    0.967
peak=    4.933 closest distance to " O   GLN A  73 " =    1.106
peak=    4.895 closest distance to " CA  VAL A 230 " =    1.304
peak=    4.879 closest distance to " CG AARG A 275 " =    1.421
peak=    4.840 closest distance to " O   HOH Z  54 " =    1.799
peak=    4.834 closest distance to " O   HOH Z  57 " =    1.035
peak=    4.831 closest distance to " NH1 ARG A 269 " =    1.084
peak=    4.806 closest distance to " CB  SER A  63 " =    1.215
peak=    4.746 closest distance to " O   HOH Z 223 " =    1.541
peak=    4.745 closest distance to " CG  ASN A  69 " =    1.130
peak=    4.728 closest distance to " CD  ARG A  36 " =    1.190
peak=    4.715 closest distance to " O   HOH Z 426 " =    1.387
peak=    4.665 closest distance to " O   HOH Z 139 " =    1.644
peak=    4.614 closest distance to " N   SER A 164 " =    0.954
peak=    4.609 closest distance to " OH  TYR A  68 " =    1.139
peak=    4.583 closest distance to " CB  ASN A  39 " =    0.816
peak=    4.540 closest distance to " CD  ARG A  36 " =    1.189
peak=    4.530 closest distance to " CZ3 TRP A 266 " =    1.072
peak=    4.520 closest distance to " O   HOH Z 422 " =    1.281
peak=    4.474 closest distance to " CB  TYR A  30 " =    0.959
peak=    4.450 closest distance to " CG2 THR A  31 " =    1.368
peak=    4.448 closest distance to " O   HOH Z 277 " =    1.514
peak=    4.442 closest distance to " CG1 VAL A 296 " =    1.346
peak=    4.414 closest distance to " N   ASP A 298 " =    0.911
peak=    4.408 closest distance to " CE1 HIS A 115 " =    1.203
peak=    4.407 closest distance to " CB  SER A 288 " =    1.447
peak=    4.378 closest distance to " CD  ARG A 138 " =    1.197
peak=    4.376 closest distance to " CB  SER A  26 " =    0.976
peak=    4.374 closest distance to " O   HOH Z 377 " =    1.862
peak=    4.373 closest distance to " CG  LEU A   5 " =    1.440
peak=    4.366 closest distance to " O   HOH Z  70 " =    1.085
peak=    4.347 closest distance to " CZ  PHE A 218 " =    1.141
peak=    4.311 closest distance to " O   HOH Z 147 " =    1.582
peak=    4.309 closest distance to " O   HOH Z  67 " =    1.518
peak=    4.283 closest distance to " CG  ARG A  36 " =    1.257
peak=    4.275 closest distance to " O   HOH Z 246 " =    1.556
peak=    4.253 closest distance to " O   HOH Z  69 " =    1.534
peak=    4.220 closest distance to " O   HOH Z 411 " =    3.427
peak=    4.212 closest distance to " O   HOH Z 272 " =    1.644
peak=    4.189 closest distance to " O   HOH Z 107 " =    1.497
peak=    4.141 closest distance to " CB  ARG A 275 " =    0.844
peak=    4.140 closest distance to " O   ALA A 299 " =    0.895
peak=    4.136 closest distance to " O   HOH Z 124 " =    1.674
peak=    4.112 closest distance to " O   HOH Z 425 " =    1.943
peak=    4.112 closest distance to " O   HOH Z 102 " =    1.704
peak=    4.111 closest distance to " CD  ARG A 269 " =    0.818
peak=    4.107 closest distance to " N   LYS A 119 " =    0.904
peak=    4.098 closest distance to " CD2 TRP A 179 " =    1.133
peak=    4.098 closest distance to " O  BHOH Z  74 " =    1.129
peak=    4.079 closest distance to " O   PRO A 198 " =    1.675
peak=    4.078 closest distance to " NZ  LYS A  76 " =    0.964
peak=    4.075 closest distance to " O   ASP A 298 " =    1.043
peak=    4.066 closest distance to " CB  SER A   3 " =    1.195
peak=    4.063 closest distance to " OG  SER A  62 " =    2.925
peak=    4.056 closest distance to " CG  GLN A  11 " =    1.087
peak=    4.037 closest distance to " CB  GLN A  88 " =    1.307
peak=    4.016 closest distance to " O   THR A  29 " =    1.070
peak=    4.012 closest distance to " O   HOH Z 104 " =    2.679
peak=    4.012 closest distance to " O   HOH Z  41 " =    1.101
peak=    3.984 closest distance to " O   HOH Z 128 " =    2.128
peak=    3.982 closest distance to " CG1BVAL A 121 " =    1.353
peak=    3.980 closest distance to " CB  LEU A  83 " =    0.808
peak=    3.978 closest distance to " N   GLN A  11 " =    0.934
peak=    3.970 closest distance to " CA  VAL A 296 " =    1.217
peak=    3.964 closest distance to " O   HOH Z 174 " =    1.734
peak=    3.962 closest distance to " CD2 TYR A  68 " =    1.147
peak=    3.952 closest distance to " O   HOH Z 431 " =    2.071
peak=    3.935 closest distance to " OE1 GLN A  55 " =    1.541
peak=    3.934 closest distance to " O   HOH Z 210 " =    1.855
peak=    3.934 closest distance to " NH1BARG A 102 " =    1.140
peak=    3.932 closest distance to " N   GLY A  75 " =    0.901
peak=    3.927 closest distance to " ND2 ASN A 301 " =    1.151
peak=    3.922 closest distance to " OE1 GLN A  88 " =    1.147
peak=    3.921 closest distance to " CD2 LEU A 228 " =    1.320
peak=    3.919 closest distance to " CB  LEU A  25 " =    0.900
peak=    3.908 closest distance to " CB  GLN A  73 " =    0.998
peak=    3.903 closest distance to " N   PHE A  59 " =    1.125
peak=    3.874 closest distance to " O   HOH Z  27 " =    1.278
peak=    3.873 closest distance to " CE3 TRP A  85 " =    1.161
peak=    3.864 closest distance to " O   HOH Z 222 " =    1.328
peak=    3.857 closest distance to " CG  PRO A  54 " =    1.345
peak=    3.853 closest distance to " C   TYR A  30 " =    0.896
peak=    3.846 closest distance to " N   TYR A  15 " =    0.957
peak=    3.833 closest distance to " O   HOH Z  38 " =    1.872
peak=    3.805 closest distance to " O   HOH Z 261 " =    2.061
peak=    3.782 closest distance to " O   HOH Z 407 " =    2.388
peak=    3.780 closest distance to " O   HOH Z 234 " =    3.595
peak=    3.760 closest distance to " O   HOH Z  54 " =    1.968
peak=    3.756 closest distance to " CA  ARG A  66 " =    0.924
peak=    3.747 closest distance to " NH2 ARG A  56 " =    1.362
peak=    3.746 closest distance to " CD1 ILE A 263 " =    1.330
peak=    3.742 closest distance to " O   HOH Z 193 " =    2.255
peak=    3.735 closest distance to " O   GLU A   2 " =    1.752
peak=    3.728 closest distance to " CB  ASN A 285 " =    0.986
peak=    3.703 closest distance to " N   ALA A   1 " =    2.286
peak=    3.696 closest distance to " O   HOH Z 303 " =    2.429
peak=    3.692 closest distance to " CB  LEU A 281 " =    0.892
peak=    3.685 closest distance to " CD  LYS A 289 " =    1.226
peak=    3.683 closest distance to " CD  LYS A 166 " =    1.998
peak=    3.681 closest distance to " CB  ASP A 191 " =    1.149
peak=    3.670 closest distance to " O   HOH Z 272 " =    1.809
peak=    3.662 closest distance to " CB  GLU A   2 " =    0.876
peak=    3.648 closest distance to " O   HOH Z  40 " =    2.095
peak=    3.645 closest distance to " NH2AARG A 145 " =    1.115
peak=    3.638 closest distance to " CB  GLN A 183 " =    1.097
peak=    3.638 closest distance to " CG  PRO A 198 " =    1.511
peak=    3.636 closest distance to " ND2 ASN A  74 " =    0.910
peak=    3.635 closest distance to " OD2 ASP A 298 " =    0.968
peak=    3.633 closest distance to " N   SER A 271 " =    1.101
peak=    3.629 closest distance to " O   HOH Z 415 " =    1.686
peak=    3.624 closest distance to " OH  TYR A 293 " =    1.155
peak=    3.620 closest distance to " O   HOH Z 279 " =    1.113
peak=    3.613 closest distance to " O   HOH Z 261 " =    1.412
peak=    3.611 closest distance to " O   HOH Z 343 " =    2.631
peak=    3.609 closest distance to " CB  ASN A 173 " =    0.867
peak=    3.596 closest distance to " O   ASP A 200 " =    1.482
peak=    3.590 closest distance to " CB  TRP A 179 " =    1.232
peak=    3.587 closest distance to " O   ASP A 124 " =    1.309
peak=    3.586 closest distance to " OD2 ASP A  65 " =    1.090
peak=    3.585 closest distance to " OE1 GLU A   2 " =    1.216
peak=    3.581 closest distance to " O   HOH Z 251 " =    1.950
peak=    3.579 closest distance to " CA  ARG A 195 " =    1.178
peak=    3.578 closest distance to " O   HOH Z 294 " =    1.746
peak=    3.568 closest distance to " O   SER A  87 " =    2.388
peak=    3.568 closest distance to " CB  PHE A  59 " =    1.099
peak=    3.559 closest distance to " CA  GLN A  11 " =    1.464
peak=    3.550 closest distance to " O   ALA A 292 " =    1.568
peak=    3.549 closest distance to " CB  TRP A 179 " =    1.590
peak=    3.547 closest distance to " CA  HIS A 115 " =    1.024
peak=    3.546 closest distance to " O   HOH Z  52 " =    1.524
peak=    3.531 closest distance to " OG ASER A  12 " =    1.181
peak=    3.530 closest distance to " CD  PRO A  54 " =    1.128
peak=    3.530 closest distance to " O   THR A 251 " =    1.171
peak=    3.528 closest distance to " O   HOH Z 126 " =    1.794
peak=    3.524 closest distance to " CG  LYS A  76 " =    1.079
peak=    3.520 closest distance to " CB  ALA A 137 " =    1.219
peak=    3.518 closest distance to " O   HOH Z 394 " =    2.004
peak=    3.514 closest distance to " CB  PHE A 283 " =    0.903
peak=    3.514 closest distance to " O   VAL A  72 " =    1.059
peak=    3.512 closest distance to " O   HOH Z 215 " =    1.412
peak=    3.506 closest distance to " CA  ASP A 162 " =    1.102
peak=    3.506 closest distance to " CB  ALA A 114 " =    0.865
peak=    3.504 closest distance to " CA  GLY A 196 " =    0.749
peak=    3.502 closest distance to " CD1 LEU A 297 " =    1.016
peak=    3.501 closest distance to " CB  ALA A  10 " =    1.351
peak=    3.498 closest distance to " CB  THR A  52 " =    1.054
peak=    3.496 closest distance to " CG  GLU A 236 " =    0.924
peak=    3.492 closest distance to " CB  ASP A 107 " =    1.051
peak=    3.489 closest distance to " O   HOH Z 401 " =    1.720
peak=    3.487 closest distance to " CA  ALA A 100 " =    1.259
peak=    3.482 closest distance to " NH1 ARG A  36 " =    1.525
peak=    3.481 closest distance to " O   HOH Z  85 " =    1.986
peak=    3.478 closest distance to " O   HOH Z  56 " =    1.937
peak=    3.477 closest distance to " CB  ARG A 156 " =    1.092
peak=    3.470 closest distance to " O   HOH Z  84 " =    1.060
peak=    3.470 closest distance to " ND2BASN A 224 " =    0.799
peak=    3.468 closest distance to " O   HOH Z 374 " =    1.129
peak=    3.467 closest distance to " N   LYS A 193 " =    1.496
peak=    3.462 closest distance to " O   ARG A  56 " =    1.789
peak=    3.459 closest distance to " O   HOH Z 344 " =    3.039
peak=    3.458 closest distance to " NH2 ARG A 156 " =    1.181
peak=    3.450 closest distance to " CB  PRO A 243 " =    1.292
peak=    3.448 closest distance to " O   THR A 182 " =    1.455
peak=    3.445 closest distance to " N   SER A   3 " =    0.899
peak=    3.443 closest distance to " CB  SER A  62 " =    1.242
peak=    3.435 closest distance to " O   ALA A 242 " =    1.122
peak=    3.434 closest distance to " ND2 ASN A  69 " =    1.424
peak=    3.428 closest distance to " CB  ASN A 148 " =    1.645
peak=    3.427 closest distance to " O   GLU A 277 " =    1.522
peak=    3.427 closest distance to " CB  MET A  40 " =    0.962
peak=    3.427 closest distance to " CB  TRP A 150 " =    1.493
peak=    3.424 closest distance to " CA  TYR A  30 " =    1.055
peak=    3.424 closest distance to " CB  VAL A 126 " =    0.808
peak=    3.424 closest distance to " CG1 VAL A 296 " =    1.394
peak=    3.421 closest distance to " O   HOH Z 134 " =    1.961
peak=    3.419 closest distance to " O   HOH Z  49 " =    1.713
peak=    3.415 closest distance to " O   HOH Z 403 " =    2.339
peak=    3.413 closest distance to " O   HOH Z 287 " =    1.819
peak=    3.407 closest distance to " O   HOH Z  40 " =    2.739
peak=    3.406 closest distance to " NE2 GLN A 278 " =    2.444
peak=    3.404 closest distance to " O   HOH Z 250 " =    1.765
peak=    3.401 closest distance to " O   LEU A  25 " =    0.920
peak=    3.400 closest distance to " O   HOH Z 196 " =    1.470
peak=    3.399 closest distance to " CG  GLU A  37 " =    1.145
peak=    3.391 closest distance to " O   HOH Z 146 " =    2.038
peak=    3.386 closest distance to " CA  THR A  29 " =    0.938
peak=    3.385 closest distance to " O   HOH Z 369 " =    1.485
peak=    3.383 closest distance to " CA  GLU A 152 " =    0.927
peak=    3.380 closest distance to " CA  ALA A 248 " =    1.487
peak=    3.379 closest distance to " O   HOH Z 250 " =    1.261
peak=    3.378 closest distance to " CB ASER A 164 " =    1.083
peak=    3.378 closest distance to " O   HOH Z 141 " =    1.520
peak=    3.375 closest distance to " O   HOH Z 132 " =    3.431
peak=    3.356 closest distance to " CA  ASP A 124 " =    0.977
peak=    3.355 closest distance to " O   HOH Z   5 " =    2.291
peak=    3.352 closest distance to " O   THR A 157 " =    1.209
peak=    3.351 closest distance to " CE1 TYR A 186 " =    1.095
peak=    3.350 closest distance to " NE2 GLN A  58 " =    3.637
peak=    3.348 closest distance to " O   HOH Z 199 " =    1.588
peak=    3.346 closest distance to " OE1 GLN A  73 " =    1.316
peak=    3.343 closest distance to " O   HOH Z  76 " =    1.679
peak=    3.339 closest distance to " CG  GLU A 277 " =    3.629
peak=    3.332 closest distance to " CA  ALA A 295 " =    1.080
peak=    3.332 closest distance to " CB BVAL A  41 " =    1.369
peak=    3.332 closest distance to " CB  ASN A 187 " =    1.177
peak=    3.332 closest distance to " CG2 ILE A 120 " =    1.204
peak=    3.332 closest distance to " OD1 ASP A 191 " =    1.663
peak=    3.331 closest distance to " OE2 GLU A   2 " =    2.314
peak=    3.331 closest distance to " O   HOH Z 428 " =    3.877
peak=    3.327 closest distance to " O   ARG A 275 " =    0.792
peak=    3.326 closest distance to " O   HOH Z  54 " =    2.080
peak=    3.324 closest distance to " O   HOH Z 158 " =    1.782
peak=    3.321 closest distance to " CA  ALA A 154 " =    1.132
peak=    3.316 closest distance to " O   HOH Z 134 " =    2.152
peak=    3.316 closest distance to " O   HOH Z 324 " =    1.803
peak=    3.314 closest distance to " OG  SER A  22 " =    2.584
peak=    3.312 closest distance to " NH2AARG A 190 " =    0.894
peak=    3.309 closest distance to " CG  GLN A 183 " =    1.204
peak=    3.306 closest distance to " OE1 GLN A  58 " =    1.027
peak=    3.306 closest distance to " O   HOH Z 207 " =    1.637
peak=    3.303 closest distance to " CD  ARG A 139 " =    1.267
peak=    3.302 closest distance to " CE1 HIS A 108 " =    1.266
peak=    3.299 closest distance to " CA  THR A 246 " =    1.112
peak=    3.296 closest distance to " O   HOH Z 156 " =    4.545
peak=    3.293 closest distance to " O   VAL A 121 " =    0.825
peak=    3.292 closest distance to " O   ILE A 120 " =    0.974
peak=    3.292 closest distance to " CG2AVAL A 121 " =    1.787
peak=    3.290 closest distance to " CB  ASN A  69 " =    1.039
peak=    3.285 closest distance to " O   HOH Z   9 " =    2.222
peak=    3.283 closest distance to " O   PHE A 192 " =    1.468
peak=    3.283 closest distance to " CA  VAL A 112 " =    1.010
peak=    3.282 closest distance to " NE2 GLN A  58 " =    3.754
peak=    3.282 closest distance to " OG BSER A 212 " =    2.323
peak=    3.278 closest distance to " ND2 ASN A 215 " =    0.787
peak=    3.276 closest distance to " O   HOH Z 163 " =    2.090
peak=    3.274 closest distance to " O   HOH Z  63 " =    2.030
peak=    3.274 closest distance to " O   HOH Z 371 " =    2.734
peak=    3.270 closest distance to " O   HOH Z  53 " =    1.127
peak=    3.269 closest distance to " CZ3 TRP A 274 " =    4.466
peak=    3.266 closest distance to " CA  ALA A  21 " =    1.536
peak=    3.263 closest distance to " O   HOH Z 206 " =    1.238
peak=    3.263 closest distance to " OD1 ASN A 215 " =    0.838
peak=    3.262 closest distance to " O   HOH Z 368 " =    4.039
peak=    3.262 closest distance to " O   HOH Z  88 " =    3.658
peak=    3.259 closest distance to " CG  MET A 185 " =    1.136
peak=    3.256 closest distance to " O   MET A 185 " =    1.095
peak=    3.255 closest distance to " N   ASP A 132 " =    0.864
peak=    3.254 closest distance to " CA  LYS A 117 " =    1.442
peak=    3.253 closest distance to " O   LEU A 228 " =    1.177
peak=    3.250 closest distance to " CD  LYS A  48 " =    0.926
peak=    3.248 closest distance to " CA  PRO A 198 " =    1.160
peak=    3.248 closest distance to " CB  ALA A 244 " =    0.855
peak=    3.248 closest distance to " CB  PHE A  16 " =    1.185
peak=    3.246 closest distance to " O   HOH Z  65 " =    1.201
peak=    3.243 closest distance to " CG  GLN A 278 " =    1.089
peak=    3.238 closest distance to " NE2 GLN A  77 " =    3.092
peak=    3.238 closest distance to " N   TYR A 247 " =    1.177
peak=    3.238 closest distance to " N   ALA A 292 " =    1.021
peak=    3.234 closest distance to " CA  CYS A 260 " =    0.944
peak=    3.234 closest distance to " O   HOH Z 146 " =    1.961
peak=    3.233 closest distance to " O   HOH Z  99 " =    2.964
peak=    3.231 closest distance to " O   HOH Z   4 " =    1.949
peak=    3.225 closest distance to " O   HOH Z 388 " =    1.473
peak=    3.214 closest distance to " CB  GLU A  46 " =    1.051
peak=    3.210 closest distance to " CE2 TYR A 247 " =    1.164
peak=    3.206 closest distance to " NZ  LYS A  48 " =    1.284
peak=    3.206 closest distance to " O   ALA A  84 " =    1.676
peak=    3.198 closest distance to " O   HOH Z  61 " =    1.211
peak=    3.191 closest distance to " CA  ILE A 120 " =    1.429
peak=    3.188 closest distance to " O   HOH Z 417 " =    1.606
peak=    3.185 closest distance to " N   LEU A  25 " =    0.969
peak=    3.184 closest distance to " CG2 THR A 220 " =    1.575
peak=    3.180 closest distance to " O   HOH Z 395 " =    1.720
peak=    3.178 closest distance to " CG BARG A 190 " =    1.146
peak=    3.168 closest distance to " CD ALYS A 290 " =    1.185
peak=    3.168 closest distance to " O   HOH Z  26 " =    1.452
peak=    3.164 closest distance to " CB  ARG A 138 " =    0.900
peak=    3.163 closest distance to " O   HOH Z 404 " =    1.572
peak=    3.153 closest distance to " CA  ALA A 160 " =    1.151
peak=    3.152 closest distance to " O   HOH Z 191 " =    2.276
peak=    3.151 closest distance to " CD2 LEU A 297 " =    1.031
peak=    3.151 closest distance to " CG1 ILE A  20 " =    1.331
peak=    3.147 closest distance to " O   HOH Z 419 " =    2.179
peak=    3.146 closest distance to " CA  ASN A  74 " =    0.840
peak=    3.146 closest distance to " N   LEU A   5 " =    1.210
peak=    3.145 closest distance to " O   HOH Z 175 " =    3.969
peak=    3.137 closest distance to " O   GLY A  91 " =    1.127
peak=    3.135 closest distance to " N   CYS A 260 " =    0.960
peak=    3.133 closest distance to " CG2 THR A  42 " =    0.823
peak=    3.126 closest distance to " CG2 THR A 279 " =    3.622
peak=    3.124 closest distance to " CB  ASP A 140 " =    0.919
peak=    3.124 closest distance to " O   HOH Z 133 " =    3.644
peak=    3.123 closest distance to " O   HOH Z 221 " =    1.440
peak=    3.121 closest distance to " N   ALA A 256 " =    1.343
peak=    3.119 closest distance to " CB  VAL A 265 " =    1.280
peak=    3.119 closest distance to " O   ASN A 209 " =    1.280
peak=    3.119 closest distance to " CA  SER A 141 " =    1.127
peak=    3.118 closest distance to " O   HOH Z 130 " =    1.054
peak=    3.117 closest distance to " CE3 TRP A 274 " =    1.324
peak=    3.116 closest distance to " CB  ALA A 292 " =    0.787
peak=    3.116 closest distance to " O   HOH Z 285 " =    2.470
peak=    3.108 closest distance to " O   HOH Z 214 " =    2.579
peak=    3.106 closest distance to " CG2 VAL A 112 " =    1.886
peak=    3.103 closest distance to " CA  VAL A 125 " =    1.025
peak=    3.101 closest distance to " NE2 GLN A  11 " =    1.053
peak=    3.099 closest distance to " CB  ALA A 299 " =    1.122
peak=    3.098 closest distance to " O   HOH Z 189 " =    3.756
peak=    3.097 closest distance to " O   HOH Z 427 " =    2.897
peak=    3.093 closest distance to " CE  MET A  40 " =    1.122
peak=    3.091 closest distance to " O   HOH Z  47 " =    1.644
peak=    3.090 closest distance to " CG  PHE A  38 " =    1.469
peak=    3.088 closest distance to " CG1 VAL A 174 " =    1.207
peak=    3.087 closest distance to " O   HOH Z 171 " =    3.715
peak=    3.086 closest distance to " O   VAL A 112 " =    1.457
peak=    3.082 closest distance to " CZ3 TRP A  85 " =    1.238
peak=    3.073 closest distance to " O   HOH Z  44 " =    1.850
peak=    3.071 closest distance to " O   HOH Z 358 " =    1.805
peak=    3.069 closest distance to " OG  SER A  97 " =    1.527
peak=    3.066 closest distance to " O   HOH Z 196 " =    2.383
peak=    3.062 closest distance to " O   HOH Z 106 " =    2.250
peak=    3.062 closest distance to " O   HOH Z 257 " =    1.528
peak=    3.060 closest distance to " CB  SER A  62 " =    4.051
peak=    3.044 closest distance to " O   HOH Z 369 " =    1.011
peak=    3.035 closest distance to " CB  SER A 210 " =    1.014
peak=    3.032 closest distance to " O   HOH Z 110 " =    1.559
peak=    3.031 closest distance to " CG2 THR A   4 " =    1.291
peak=    3.028 closest distance to " CD  ARG A  66 " =    2.877

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 244         
Filter by distance & map next to the model:
   mapped sites are within: 0.341 - 5.222
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 233 from: 244
   mapped sites are within: 0.702 - 5.222

peak=   -4.833 closest distance to " O   HOH Z 203 " =    0.832
peak=   -4.788 closest distance to " CG2 VAL A 230 " =    0.860
peak=   -4.730 closest distance to " O   HOH Z 400 " =    0.732
peak=   -4.558 closest distance to " O   SER A   3 " =    0.832
peak=   -4.492 closest distance to " CG1 VAL A 112 " =    2.606
peak=   -4.446 closest distance to " CG2BVAL A  41 " =    2.520
peak=   -4.273 closest distance to " O   HOH Z  44 " =    1.829
peak=   -4.245 closest distance to " O   GLN A  11 " =    0.702
peak=   -4.198 closest distance to " CD  ARG A 269 " =    2.623
peak=   -4.184 closest distance to " CD  GLN A 223 " =    0.848
peak=   -4.165 closest distance to " O   HOH Z  65 " =    1.290
peak=   -4.145 closest distance to " CZ  ARG A  36 " =    1.210
peak=   -4.076 closest distance to " CD  LYS A 289 " =    2.305
peak=   -4.031 closest distance to " O   VAL A 121 " =    0.925
peak=   -4.029 closest distance to " CG  LEU A   5 " =    0.789
peak=   -4.006 closest distance to " O   HOH Z  13 " =    1.772
peak=   -3.931 closest distance to " CG1AVAL A 121 " =    1.040
peak=   -3.913 closest distance to " NE  ARG A 138 " =    1.105
peak=   -3.909 closest distance to " O   HOH Z 151 " =    1.035
peak=   -3.891 closest distance to " CB  ALA A 291 " =    2.346
peak=   -3.881 closest distance to " CD  GLN A  77 " =    0.943
peak=   -3.878 closest distance to " CD  GLN A  58 " =    0.810
peak=   -3.858 closest distance to " O   HOH Z  40 " =    2.961
peak=   -3.823 closest distance to " O   PRO A 198 " =    1.222
peak=   -3.809 closest distance to " CA  GLY A 241 " =    2.329
peak=   -3.788 closest distance to " OG  SER A   3 " =    1.089
peak=   -3.787 closest distance to " O   ILE A 120 " =    1.220
peak=   -3.772 closest distance to " O   ASP A 298 " =    0.778
peak=   -3.753 closest distance to " CD  ARG A  14 " =    2.972
peak=   -3.708 closest distance to " N   ARG A 275 " =    1.106
peak=   -3.703 closest distance to " CG1 VAL A 197 " =    2.528
peak=   -3.695 closest distance to " O   HOH Z  52 " =    2.025
peak=   -3.689 closest distance to " O   HOH Z  60 " =    1.564
peak=   -3.688 closest distance to " OD1 ASN A  39 " =    0.722
peak=   -3.686 closest distance to " O   HOH Z 378 " =    1.247
peak=   -3.679 closest distance to " O   HOH Z  54 " =    1.475
peak=   -3.672 closest distance to " OD2 ASP A 171 " =    2.110
peak=   -3.669 closest distance to " CG  GLN A 103 " =    2.091
peak=   -3.651 closest distance to " CE  LYS A 289 " =    2.516
peak=   -3.647 closest distance to " CA  TRP A 274 " =    0.951
peak=   -3.645 closest distance to " SG  CYS A 254 " =    2.907
peak=   -3.639 closest distance to " O   HOH Z 265 " =    1.842
peak=   -3.638 closest distance to " O   HOH Z 207 " =    1.569
peak=   -3.638 closest distance to " O   HOH Z 411 " =    4.979
peak=   -3.637 closest distance to " O   HOH Z 216 " =    0.725
peak=   -3.634 closest distance to " O   HOH Z 384 " =    1.537
peak=   -3.629 closest distance to " O   HOH Z 290 " =    0.857
peak=   -3.626 closest distance to " N   SER A 134 " =    1.132
peak=   -3.622 closest distance to " O   HOH Z 250 " =    1.432
peak=   -3.615 closest distance to " OD1 ASP A 171 " =    1.722
peak=   -3.615 closest distance to " O   HOH Z 269 " =    1.115
peak=   -3.600 closest distance to " CZ  TYR A  68 " =    1.103
peak=   -3.594 closest distance to " O   LYS A  76 " =    1.444
peak=   -3.594 closest distance to " OG  SER A 288 " =    1.290
peak=   -3.566 closest distance to " O   GLN A  73 " =    1.023
peak=   -3.560 closest distance to " CG2 ILE A 120 " =    1.159
peak=   -3.559 closest distance to " O   SER A  95 " =    1.983
peak=   -3.557 closest distance to " CD1 LEU A  25 " =    0.811
peak=   -3.552 closest distance to " CA  VAL A 197 " =    1.059
peak=   -3.548 closest distance to " CA  SER A 164 " =    2.103
peak=   -3.542 closest distance to " OE2 GLU A 277 " =    2.658
peak=   -3.539 closest distance to " O   HOH Z 156 " =    2.969
peak=   -3.534 closest distance to " CA  MET A 185 " =    1.376
peak=   -3.529 closest distance to " CD2 PHE A  61 " =    2.222
peak=   -3.526 closest distance to " O   HOH Z 136 " =    1.255
peak=   -3.517 closest distance to " O   HOH Z 125 " =    1.638
peak=   -3.516 closest distance to " OG  SER A 245 " =    0.856
peak=   -3.515 closest distance to " OD1 ASN A  69 " =    0.821
peak=   -3.512 closest distance to " ND2 ASN A  60 " =    1.415
peak=   -3.511 closest distance to " CG  ASP A 286 " =    1.363
peak=   -3.510 closest distance to " CG  ASP A 231 " =    0.717
peak=   -3.507 closest distance to " O   HOH Z 222 " =    0.937
peak=   -3.502 closest distance to " ND2 ASN A  74 " =    0.892
peak=   -3.498 closest distance to " NH2 ARG A 156 " =    0.812
peak=   -3.489 closest distance to " O   HOH Z  50 " =    1.150
peak=   -3.489 closest distance to " CZ  ARG A 259 " =    0.750
peak=   -3.487 closest distance to " CD1 LEU A   5 " =    1.563
peak=   -3.486 closest distance to " CD2 LEU A 228 " =    2.557
peak=   -3.481 closest distance to " O   TYR A  15 " =    2.011
peak=   -3.477 closest distance to " CG  ASP A  50 " =    2.255
peak=   -3.477 closest distance to " O   HOH Z   2 " =    2.632
peak=   -3.472 closest distance to " O   HOH Z 257 " =    1.329
peak=   -3.471 closest distance to " OD1 ASN A 301 " =    0.760
peak=   -3.469 closest distance to " O   ASN A 187 " =    1.726
peak=   -3.467 closest distance to " O   HOH Z 351 " =    1.798
peak=   -3.454 closest distance to " CG  PRO A 243 " =    1.773
peak=   -3.453 closest distance to " CD  GLN A  55 " =    0.771
peak=   -3.452 closest distance to " OG  SER A  87 " =    1.742
peak=   -3.450 closest distance to " O   HOH Z 109 " =    1.369
peak=   -3.444 closest distance to " O   HOH Z 352 " =    1.875
peak=   -3.440 closest distance to " N   THR A  52 " =    1.540
peak=   -3.440 closest distance to " ND2 ASN A 110 " =    1.120
peak=   -3.439 closest distance to " N   ASP A 298 " =    1.169
peak=   -3.437 closest distance to " O   HOH Z  10 " =    1.622
peak=   -3.436 closest distance to " O   HOH Z 361 " =    4.098
peak=   -3.436 closest distance to " O   HOH Z 147 " =    1.404
peak=   -3.425 closest distance to " CD2 LEU A 237 " =    2.347
peak=   -3.424 closest distance to " CD2 TYR A  15 " =    2.214
peak=   -3.422 closest distance to " CD  ARG A  36 " =    0.879
peak=   -3.419 closest distance to " O   HOH Z  52 " =    0.912
peak=   -3.407 closest distance to " CG2 ILE A  33 " =    2.726
peak=   -3.402 closest distance to " O   HOH Z 423 " =    3.047
peak=   -3.400 closest distance to " SG ACYS A 201 " =    2.252
peak=   -3.399 closest distance to " CE  LYS A  76 " =    0.951
peak=   -3.397 closest distance to " N   ALA A 295 " =    0.997
peak=   -3.393 closest distance to " O   HOH Z  41 " =    2.139
peak=   -3.391 closest distance to " OG  SER A  32 " =    1.436
peak=   -3.387 closest distance to " CG2 VAL A 202 " =    2.321
peak=   -3.384 closest distance to " O   HOH Z 215 " =    0.939
peak=   -3.383 closest distance to " O   HOH Z 394 " =    1.816
peak=   -3.382 closest distance to " O   HOH Z 231 " =    1.153
peak=   -3.378 closest distance to " CA  GLU A 277 " =    0.869
peak=   -3.375 closest distance to " O   HOH Z 122 " =    1.254
peak=   -3.372 closest distance to " CB  ALA A 256 " =    2.667
peak=   -3.371 closest distance to " O   HOH Z 401 " =    0.771
peak=   -3.370 closest distance to " O   ARG A  56 " =    3.958
peak=   -3.369 closest distance to " O   HOH Z 207 " =    0.999
peak=   -3.363 closest distance to " O   HOH Z  41 " =    0.737
peak=   -3.362 closest distance to " CD1 ILE A 263 " =    2.890
peak=   -3.361 closest distance to " O   HOH Z  81 " =    1.375
peak=   -3.359 closest distance to " NE2 GLN A  58 " =    2.407
peak=   -3.356 closest distance to " O   HOH Z 137 " =    1.547
peak=   -3.356 closest distance to " O   HOH Z 185 " =    2.614
peak=   -3.350 closest distance to " CB  ALA A   8 " =    1.336
peak=   -3.350 closest distance to " O   HOH Z 166 " =    1.434
peak=   -3.349 closest distance to " CE1 PHE A 218 " =    1.154
peak=   -3.349 closest distance to " OE1 GLN A  88 " =    0.927
peak=   -3.348 closest distance to " NH1 ARG A 195 " =    1.134
peak=   -3.347 closest distance to " C   ASN A 285 " =    2.379
peak=   -3.335 closest distance to " O   HOH Z 244 " =    1.460
peak=   -3.335 closest distance to " NE2 GLN A 194 " =    2.221
peak=   -3.330 closest distance to " O   HOH Z 422 " =    1.192
peak=   -3.329 closest distance to " OG  SER A  87 " =    1.858
peak=   -3.325 closest distance to " O   HOH Z  30 " =    0.923
peak=   -3.322 closest distance to " O   HOH Z 407 " =    1.827
peak=   -3.319 closest distance to " NZ  LYS A 289 " =    1.451
peak=   -3.318 closest distance to " O   HOH Z 114 " =    1.391
peak=   -3.318 closest distance to " C   LEU A 222 " =    1.158
peak=   -3.314 closest distance to " O   HOH Z 124 " =    1.602
peak=   -3.311 closest distance to " CE3 TRP A  70 " =    1.342
peak=   -3.306 closest distance to " O   HOH Z 196 " =    1.390
peak=   -3.303 closest distance to " CD1 ILE A 151 " =    2.742
peak=   -3.301 closest distance to " O   HOH Z  94 " =    4.001
peak=   -3.300 closest distance to " O   HOH Z 211 " =    0.916
peak=   -3.296 closest distance to " O   HOH Z 150 " =    0.992
peak=   -3.294 closest distance to " CG  TYR A 169 " =    2.240
peak=   -3.293 closest distance to " O   HOH Z 418 " =    1.302
peak=   -3.282 closest distance to " O   HOH Z  83 " =    0.895
peak=   -3.282 closest distance to " CA  LEU A 143 " =    0.949
peak=   -3.281 closest distance to " OD1 ASP A 107 " =    1.785
peak=   -3.278 closest distance to " O   HOH Z 174 " =    1.519
peak=   -3.277 closest distance to " CG1 VAL A 296 " =    1.024
peak=   -3.273 closest distance to " O   HOH Z 396 " =    2.061
peak=   -3.272 closest distance to " O   HOH Z 213 " =    1.256
peak=   -3.272 closest distance to " ND2 ASN A 249 " =    1.137
peak=   -3.270 closest distance to " CB  ALA A   9 " =    2.306
peak=   -3.269 closest distance to " O   ASN A  69 " =    1.197
peak=   -3.268 closest distance to " O   HOH Z  57 " =    0.979
peak=   -3.265 closest distance to " O   GLY A  17 " =    1.234
peak=   -3.264 closest distance to " CB  ASP A 171 " =    2.257
peak=   -3.264 closest distance to " O   HOH Z 151 " =    0.981
peak=   -3.264 closest distance to " NE2 GLN A 278 " =    2.039
peak=   -3.263 closest distance to " N   LEU A  25 " =    1.103
peak=   -3.256 closest distance to " CA  GLY A 241 " =    3.394
peak=   -3.255 closest distance to " O   HOH Z 171 " =    5.222
peak=   -3.253 closest distance to " O  BHOH Z  74 " =    1.544
peak=   -3.251 closest distance to " CZ2 TRP A  92 " =    2.900
peak=   -3.249 closest distance to " N   VAL A 230 " =    0.861
peak=   -3.236 closest distance to " O   LEU A 300 " =    2.416
peak=   -3.230 closest distance to " CD1 TYR A 247 " =    2.750
peak=   -3.227 closest distance to " O   HOH Z 340 " =    1.585
peak=   -3.226 closest distance to " O   HOH Z  60 " =    1.792
peak=   -3.225 closest distance to " OD2 ASP A 286 " =    2.920
peak=   -3.225 closest distance to " O   HOH Z  60 " =    1.492
peak=   -3.224 closest distance to " O   HOH Z  39 " =    0.854
peak=   -3.219 closest distance to " O   HOH Z   7 " =    1.421
peak=   -3.219 closest distance to " O   HOH Z 405 " =    1.980
peak=   -3.219 closest distance to " CB  ALA A 114 " =    2.606
peak=   -3.212 closest distance to " O   HOH Z 120 " =    1.823
peak=   -3.210 closest distance to " O   HOH Z 428 " =    1.260
peak=   -3.208 closest distance to " O   ASN A 148 " =    1.916
peak=   -3.207 closest distance to " NE2 GLN A  88 " =    0.848
peak=   -3.205 closest distance to " O   HOH Z 153 " =    2.079
peak=   -3.201 closest distance to " O   HOH Z  67 " =    1.360
peak=   -3.191 closest distance to " CB  PRO A 213 " =    2.132
peak=   -3.191 closest distance to " CG  ASP A  65 " =    1.185
peak=   -3.183 closest distance to " O   ALA A  43 " =    1.632
peak=   -3.182 closest distance to " O   GLN A  94 " =    2.206
peak=   -3.178 closest distance to " O   HOH Z  70 " =    1.998
peak=   -3.176 closest distance to " CA  GLU A  37 " =    1.291
peak=   -3.175 closest distance to " CB  ALA A 248 " =    2.261
peak=   -3.170 closest distance to " N   GLU A   2 " =    1.335
peak=   -3.166 closest distance to " CG  ARG A 259 " =    2.390
peak=   -3.164 closest distance to " OD1 ASN A 209 " =    1.054
peak=   -3.162 closest distance to " CD1 PHE A  59 " =    1.902
peak=   -3.161 closest distance to " ND2 ASN A  39 " =    1.471
peak=   -3.159 closest distance to " CB  ASN A  69 " =    1.402
peak=   -3.158 closest distance to " O   ASP A  27 " =    1.556
peak=   -3.157 closest distance to " O   HOH Z 273 " =    0.922
peak=   -3.155 closest distance to " OD1 ASN A 187 " =    1.054
peak=   -3.154 closest distance to " CB  VAL A 230 " =    0.907
peak=   -3.150 closest distance to " CE3 TRP A 274 " =    2.537
peak=   -3.149 closest distance to " O   HOH Z 211 " =    1.445
peak=   -3.146 closest distance to " CD2 TYR A 293 " =    1.851
peak=   -3.144 closest distance to " OG  SER A  62 " =    0.855
peak=   -3.136 closest distance to " O   HOH Z 140 " =    1.466
peak=   -3.132 closest distance to " O   HOH Z 368 " =    1.523
peak=   -3.131 closest distance to " O   HOH Z 192 " =    1.465
peak=   -3.130 closest distance to " O   HOH Z 422 " =    0.772
peak=   -3.123 closest distance to " NZ  LYS A 119 " =    2.574
peak=   -3.117 closest distance to " CG  ARG A 138 " =    0.728
peak=   -3.117 closest distance to " CD1 ILE A 109 " =    2.198
peak=   -3.114 closest distance to " O   HOH Z   5 " =    0.989
peak=   -3.114 closest distance to " OD1 ASP A 272 " =    1.509
peak=   -3.107 closest distance to " O   HOH Z 141 " =    1.383
peak=   -3.106 closest distance to " O   HOH Z 342 " =    0.979
peak=   -3.105 closest distance to " NH2 ARG A  66 " =    1.574
peak=   -3.103 closest distance to " O   SER A 212 " =    1.754
peak=   -3.102 closest distance to " CE2 PHE A  61 " =    2.692
peak=   -3.098 closest distance to " CA  SER A   3 " =    2.747
peak=   -3.089 closest distance to " OD2 ASP A 272 " =    1.505
peak=   -3.081 closest distance to " O   VAL A 174 " =    1.970
peak=   -3.072 closest distance to " O   HOH Z  30 " =    2.663
peak=   -3.069 closest distance to " CA  ALA A 158 " =    1.314
peak=   -3.060 closest distance to " O   HOH Z 345 " =    2.820
peak=   -3.060 closest distance to " CZ2 TRP A 274 " =    1.095
peak=   -3.053 closest distance to " O   HOH Z 198 " =    0.946
peak=   -3.052 closest distance to " O   HOH Z  19 " =    2.502
peak=   -3.047 closest distance to " CD  GLU A 236 " =    1.092
peak=   -3.045 closest distance to " CD1 TRP A 179 " =    0.919
peak=   -3.017 closest distance to " O   HOH Z 174 " =    1.426
peak=   -3.010 closest distance to " O   HOH Z  73 " =    2.851
peak=   -2.953 closest distance to " O   ASP A 298 " =    1.662

================= 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    :  0.5237 0.5176   6.314734e+00   6.305772e+00
   1_bss:  0.5179 0.5112   6.311582e+00   6.303056e+00
   1_xyz:  0.4687 0.4827   6.062937e+00   6.065595e+00
   1_adp:  0.4270 0.4762   6.019348e+00   6.063211e+00
   1_occ:  0.4263 0.4770   6.019644e+00   6.063928e+00
   2_bss:  0.4243 0.4726   6.021341e+00   6.065105e+00
   2_xyz:  0.3627 0.4376   6.122549e+00   6.231153e+00
   2_adp:  0.3489 0.4216   6.099200e+00   6.207239e+00
   2_occ:  0.3487 0.4215   6.098339e+00   6.206625e+00
   3_bss:  0.3479 0.4206   6.100636e+00   6.205803e+00
   3_xyz:  0.3021 0.3646   5.987221e+00   6.114295e+00
   3_adp:  0.2929 0.3590   5.968887e+00   6.104644e+00
   3_occ:  0.2926 0.3588   5.968195e+00   6.104886e+00
   4_bss:  0.2921 0.3585   5.967659e+00   6.105587e+00
   4_xyz:  0.2415 0.3008   5.798200e+00   5.971171e+00
   4_adp:  0.2152 0.2781   5.711530e+00   5.904937e+00
   4_occ:  0.2150 0.2786   5.711634e+00   5.905514e+00
   5_bss:  0.2149 0.2790   5.713111e+00   5.907096e+00
   5_xyz:  0.1781 0.2353   5.547246e+00   5.757851e+00
   5_adp:  0.1713 0.2193   5.502430e+00   5.698834e+00
   5_occ:  0.1710 0.2192   5.501814e+00   5.698585e+00
   5_bss:  0.1713 0.2192   5.502369e+00   5.698333e+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   4.708   9.929   9.731   0.000   0.000   0.000
   1_xyz:  0.300  50.000   4.708   9.929   9.731   0.000   0.000   0.000
   1_adp:  0.300  50.000   4.708   9.929   9.731   0.000   0.000   0.000
   1_occ:  0.300  50.000   4.708   9.929   9.731   0.000   0.000   0.000
   2_bss:  0.299  50.000   1.702   5.269   5.419   0.000   0.000   0.000
   2_xyz:  0.299  50.000   1.702   5.269   5.419   0.000   0.000   0.000
   2_adp:  0.299  50.000   1.702   5.269   5.419   0.000   0.000   0.000
   2_occ:  0.299  50.000   1.702   5.269   5.419   0.000   0.000   0.000
   3_bss:  0.315  50.000   1.198   3.391   3.220   0.000   0.000   0.000
   3_xyz:  0.315  50.000   1.198   3.391   3.220   0.000   0.000   0.000
   3_adp:  0.315  50.000   1.198   3.391   3.220   0.000   0.000   0.000
   3_occ:  0.315  50.000   1.198   3.391   3.220   0.000   0.000   0.000
   4_bss:  0.297  65.875  -0.487   1.850   1.692   0.000   0.000   0.000
   4_xyz:  0.297  65.875  -0.487   1.850   1.692   0.000   0.000   0.000
   4_adp:  0.297  65.875  -0.487   1.850   1.692   0.000   0.000   0.000
   4_occ:  0.297  65.875  -0.487   1.850   1.692   0.000   0.000   0.000
   5_bss:  0.335  88.092  -0.565   0.932   1.330   0.000   0.000   0.000
   5_xyz:  0.335  88.092  -0.565   0.932   1.330   0.000   0.000   0.000
   5_adp:  0.335  88.092  -0.565   0.932   1.330   0.000   0.000   0.000
   5_occ:  0.335  88.092  -0.565   0.932   1.330   0.000   0.000   0.000
   5_bss:  0.337  80.389  -1.096   0.165   0.931   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.940 0.2900  0.3337    85103.464
   1_bss:  66.539 0.3080  0.4444    84470.464
   1_xyz:  59.292 0.4014  0.5730    71025.345
   1_adp:  59.274 0.4014  0.6638    71072.661
   1_occ:  59.564 0.3976  0.6561    71552.468
   2_bss:  59.570 0.3975  0.5810    71588.159
   2_xyz:  51.736 0.4970  0.7313    57325.474
   2_adp:  48.351 0.5401  0.7776    52415.991
   2_occ:  48.275 0.5410  0.7784    52210.532
   3_bss:  48.236 0.5416  0.7427    52195.367
   3_xyz:  39.889 0.6441  0.8665    38517.325
   3_adp:  38.999 0.6549  0.8821    37216.215
   3_occ:  38.991 0.6549  0.8815    37170.244
   4_bss:  38.916 0.6558  0.8348    37086.410
   4_xyz:  31.131 0.7452  0.9177    24409.100
   4_adp:  28.277 0.7766  0.9199    20441.402
   4_occ:  28.291 0.7764  0.9194    20453.015
   5_bss:  28.311 0.7764  0.9054    20549.611
   5_xyz:  23.256 0.8293  0.9446    14359.285
   5_adp:  21.253 0.8501  0.9477    12703.205
   5_occ:  21.234 0.8503  0.9478    12698.106
   5_bss:  21.196 0.8506  0.9420    12654.538
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4836e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4836e+01
   1_xyz:   1.753  0.014  0.109 18.502  0.007  4.124   1.5252e-01
   1_adp:   1.753  0.014  0.109 18.502  0.007  4.124   1.5252e-01
   1_occ:   1.753  0.014  0.109 18.502  0.007  4.124   1.5252e-01
   2_bss:   1.753  0.014  0.109 18.502  0.007  4.124   1.5252e-01
   2_xyz:   1.686  0.014  0.110 18.413  0.006  4.109   1.6580e-01
   2_adp:   1.686  0.014  0.110 18.413  0.006  4.109   1.6580e-01
   2_occ:   1.686  0.014  0.110 18.413  0.006  4.109   1.6580e-01
   3_bss:   1.686  0.014  0.110 18.413  0.006  4.109   1.6580e-01
   3_xyz:   1.213  0.009  0.086 16.479  0.005  4.125   8.9770e-02
   3_adp:   1.213  0.009  0.086 16.479  0.005  4.125   8.9770e-02
   3_occ:   1.213  0.009  0.086 16.479  0.005  4.125   8.9770e-02
   4_bss:   1.213  0.009  0.086 16.479  0.005  4.125   8.9770e-02
   4_xyz:   1.237  0.010  0.087 15.999  0.005  4.112   9.4392e-02
   4_adp:   1.237  0.010  0.087 15.999  0.005  4.112   9.4392e-02
   4_occ:   1.237  0.010  0.087 15.999  0.005  4.112   9.4392e-02
   5_bss:   1.237  0.010  0.087 15.999  0.005  4.112   9.4392e-02
   5_xyz:   1.141  0.009  0.084 15.739  0.004  4.130   7.9241e-02
   5_adp:   1.141  0.009  0.084 15.739  0.004  4.130   7.9241e-02
   5_occ:   1.141  0.009  0.084 15.739  0.004  4.130   7.9241e-02
   5_bss:   1.141  0.009  0.084 15.739  0.004  4.130   7.9241e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.1084e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.1084e+00
   1_xyz:  14.330  0.124  0.455 88.087  0.054  2.221   1.0456e-01
   1_adp:  14.330  0.124  0.455 88.087  0.054  2.221   1.0456e-01
   1_occ:  14.330  0.124  0.455 88.087  0.054  2.221   1.0456e-01
   2_bss:  14.330  0.124  0.455 88.087  0.054  2.221   1.0456e-01
   2_xyz:   9.593  0.166  0.369 83.205  0.057  1.953   1.2549e-01
   2_adp:   9.593  0.166  0.369 83.205  0.057  1.953   1.2549e-01
   2_occ:   9.593  0.166  0.369 83.205  0.057  1.953   1.2549e-01
   3_bss:   9.593  0.166  0.369 83.205  0.057  1.953   1.2549e-01
   3_xyz:   7.278  0.068  0.340 86.428  0.031  2.138   1.0962e-01
   3_adp:   7.278  0.068  0.340 86.428  0.031  2.138   1.0962e-01
   3_occ:   7.278  0.068  0.340 86.428  0.031  2.138   1.0962e-01
   4_bss:   7.278  0.068  0.340 86.428  0.031  2.138   1.0962e-01
   4_xyz:   7.661  0.050  0.294 82.779  0.034  2.120   9.3442e-02
   4_adp:   7.661  0.050  0.294 82.779  0.034  2.120   9.3442e-02
   4_occ:   7.661  0.050  0.294 82.779  0.034  2.120   9.3442e-02
   5_bss:   7.661  0.050  0.294 82.779  0.034  2.120   9.3442e-02
   5_xyz:   7.634  0.055  0.309 82.498  0.041  2.187   5.2865e-02
   5_adp:   7.634  0.055  0.309 82.498  0.041  2.187   5.2865e-02
   5_occ:   7.634  0.055  0.309 82.498  0.041  2.187   5.2865e-02
   5_bss:   7.634  0.055  0.309 82.498  0.041  2.187   5.2865e-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: 142.32   0.00  20.98 110.27   0.00  18.96 142.32   0.00  31.99
   1_occ: 142.32   0.00  20.98 110.27   0.00  18.96 142.32   0.00  31.99
   2_bss: 142.32   0.00  20.98 110.27   0.00  18.96 142.32   0.00  31.99
   2_xyz: 142.32   0.00  20.98 110.27   0.00  18.96 142.32   0.00  31.99
   2_adp: 129.40   0.00  17.03  79.00   0.00  14.72 129.40   0.00  29.62
   2_occ: 129.40   0.00  17.03  79.00   0.00  14.72 129.40   0.00  29.62
   3_bss: 129.40   0.00  17.03  79.00   0.00  14.72 129.40   0.00  29.62
   3_xyz: 129.40   0.00  17.03  79.00   0.00  14.72 129.40   0.00  29.62
   3_adp: 128.31   0.00  17.00 107.47   0.00  14.41 128.31   0.00  31.05
   3_occ: 128.31   0.00  17.00 107.47   0.00  14.41 128.31   0.00  31.05
   4_bss: 128.31   0.00  17.00 107.47   0.00  14.41 128.31   0.00  31.05
   4_xyz: 128.31   0.00  17.00 107.47   0.00  14.41 128.31   0.00  31.05
   4_adp: 119.09   0.00  18.03  98.37   0.00  13.21 119.09   0.00  44.33
   4_occ: 119.09   0.00  18.03  98.37   0.00  13.21 119.09   0.00  44.33
   5_bss: 119.09   0.00  18.03  98.37   0.00  13.21 119.09   0.00  44.33
   5_xyz: 119.09   0.00  18.03  98.37   0.00  13.21 119.09   0.00  44.33
   5_adp: 104.25   0.00  16.39  93.63   0.00  11.76 104.25   2.08  41.55
   5_occ: 104.25   0.00  16.39  93.63   0.00  11.76 104.25   2.08  41.55
   5_bss: 104.64   0.39  16.77  94.02   0.39  12.15 104.64   2.47  41.94
------------------------------------------------------------------------
 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:    1.216    0.020    0.408
   1_adp:    1.216    0.020    0.408
   1_occ:    1.216    0.020    0.408
   2_bss:    1.216    0.020    0.408
   2_xyz:    1.736    0.054    0.649
   2_adp:    1.736    0.054    0.649
   2_occ:    1.736    0.054    0.649
   3_bss:    1.736    0.054    0.649
   3_xyz:    1.699    0.071    0.737
   3_adp:    1.699    0.071    0.737
   3_occ:    1.699    0.071    0.737
   4_bss:    1.699    0.071    0.737
   4_xyz:    1.870    0.026    0.868
   4_adp:    1.870    0.026    0.868
   4_occ:    1.870    0.026    0.868
   5_bss:    1.870    0.026    0.868
   5_xyz:    2.043    0.042    0.951
   5_adp:    2.043    0.042    0.951
   5_occ:    2.043    0.042    0.951
   5_bss:    2.043    0.042    0.951
------------------------------------------------------------------------

CPU time actual refinement: 333.84


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/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_846/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_846/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 333.69 
  Macro-tasks:
    bulk solvent and scale       = 40.18  
    individual site refinement   = 135.17 
    weights calculation          = 32.68  
    collect and process          = 6.33   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 214.50 
  Micro-tasks:
    mask                            = 2.86   
    f_calc                          = 104.67 
    alpha_beta                      = 8.29   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 113.39 
    fmodel                         = 6.82   
    r_factors                      = 0.28   
    phase_errors                   = 9.65   
    foms                           = 0.27   
    TOTAL for micro-tasks          = 247.35 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.768 micro seconds
Total CPU time: 5.78 minutes
from_scatterers_fft:    629 calls, 104.38 s
gradients_fft:          574 calls, 100.80 s

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

# Date 2008-01-16 Time 02:33:38 PST -0800 (1200479618.88 s)
Start R-work = 0.5237, R-free = 0.5176 (no bulk solvent and anisotropic scale)
Final R-work = 0.1862, R-free = 0.2341 (no bulk solvent and anisotropic scale)

Start R-work = 0.5179, R-free = 0.5112
Final R-work = 0.1713, R-free = 0.2192