# Date 2008-01-16 Time 01:33:53 PST -0800 (1200476033.31 s)
#phil __OFF__

Command line arguments: "../474.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25096
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 474

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.5475, 48.1033, 84.6622, 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: (69.5475, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9947 1.96154
Completeness in resolution range: 0.936108
Completeness with d_max=infinity: 0.933298

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9947
                             d_min =   1.9615

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9947 1.96154
Completeness in resolution range: 0.936108
Completeness with d_max=infinity: 0.933298

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9952 -  4.1980 [2196/2225]  1974   222  10.1%
  bin  2:  4.1980 -  3.3442 [2104/2127]  1895   209   9.9%
  bin  3:  3.3442 -  2.9251 [2075/2100]  1867   208  10.0%
  bin  4:  2.9251 -  2.6593 [2060/2086]  1858   202   9.8%
  bin  5:  2.6593 -  2.4695 [2060/2094]  1850   210  10.2%
  bin  6:  2.4695 -  2.3245 [2024/2052]  1834   190   9.4%
  bin  7:  2.3245 -  2.2085 [2029/2065]  1820   209  10.3%
  bin  8:  2.2085 -  2.1126 [2015/2057]  1810   205  10.2%
  bin  9:  2.1126 -  2.0315 [1987/2061]  1795   192   9.7%
  bin 10:  2.0315 -  1.9615 [1039/2059]   927   112  10.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/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:
        1.44 -     2.14: 19
        2.14 -     2.83: 949
        2.83 -     3.52: 4443
        3.52 -     4.21: 9359
        4.21 -     4.90: 13689
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.444 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.517 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.570 3.040 -x+1/2,-y+1,z-1/2
  " OG  SER A  95 " - " O   SER A 271 "  1.570 3.040 -x+1,y-1/2,-z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.613 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28454 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_474/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/model_refine_001.geo

CPU time processing inputs: 8.72


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.5475 48.10325 84.6622 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5135   r_free= 0.5101   ksol= 0.00   Bsol= 0.00   scale= 0.770    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.309869                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6826 0.99   1427  159 0.4332 0.4422      6.6629      6.6739|
|  2:  4.6826 -  3.7356 0.99   1374  149 0.4577 0.4591      6.8719       6.903|
|  3:  3.7356 -  3.2690 0.99   1342  152 0.4925 0.4588      6.7361      6.7407|
|  4:  3.2690 -  2.9727 0.98   1332  145 0.4992 0.4586      6.5435      6.5123|
|  5:  2.9727 -  2.7610 0.99   1335  150 0.5466 0.5649      6.4058      6.3838|
|  6:  2.7610 -  2.5991 0.99   1317  152 0.5394 0.5224      6.2841      6.2107|
|  7:  2.5991 -  2.4695 0.98   1317  144 0.5439 0.4861      6.2678      6.2212|
|  8:  2.4695 -  2.3625 0.98   1304  140 0.5352 0.5737      6.1738      6.1753|
|  9:  2.3625 -  2.2719 0.99   1319  142 0.5723 0.5762      6.1399      6.1532|
| 10:  2.2719 -  2.1937 0.99   1304  147 0.5409 0.5843      6.1108      6.1517|
| 11:  2.1937 -  2.1253 0.97   1294  143 0.5465 0.5354      6.0372           6|
| 12:  2.1253 -  2.0647 0.98   1273  147 0.5323 0.5484      5.9631      6.0127|
| 13:  2.0647 -  2.0105 0.90   1177  134 0.5536 0.5652      5.8777       5.865|
| 14:  2.0105 -  1.9615 0.39    515   55 0.5879 0.4862      5.8559      5.6881|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9952 -  4.6826  1427   159  0.60  42.90   0.78     0.63     103203.05|
|  2:  4.6826 -  3.7356  1374   149  0.62  42.48   0.85     0.68     139395.06|
|  3:  3.7356 -  3.2690  1342   152  0.51  51.05   0.81     0.64     142293.65|
|  4:  3.2690 -  2.9727  1332   145  0.44  56.78   0.78     0.54     116609.93|
|  5:  2.9727 -  2.7610  1335   150  0.34  64.70   0.71     0.42      95042.47|
|  6:  2.7610 -  2.5991  1317   152  0.30  67.23   0.71     0.35      78789.12|
|  7:  2.5991 -  2.4695  1317   144  0.25  70.91   0.71     0.29      73295.69|
|  8:  2.4695 -  2.3625  1304   140  0.22  73.36   0.71     0.27      68778.58|
|  9:  2.3625 -  2.2719  1319   142  0.16  77.96   0.70     0.21      66895.33|
| 10:  2.2719 -  2.1937  1304   147  0.14  79.52   0.75     0.17      60857.62|
| 11:  2.1937 -  2.1253  1294   143  0.10  82.58   0.76     0.13      56511.43|
| 12:  2.1253 -  2.0647  1273   147  0.11  81.48   0.73     0.15      51837.25|
| 13:  2.0647 -  2.0105  1177   134  0.16  78.48   0.73     0.20      42623.93|
| 14:  2.0105 -  1.9615   515    55  0.28  69.06   0.69     0.33      31098.82|
|alpha:            min =        0.13 max =            0.68 mean =         0.37|
|beta:             min =    31098.82 max =       142293.65 mean =     83655.07|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           90.00 mean =        66.52|
|phase err.(test): min =        0.00 max =           89.91 mean =        66.73|
|-----------------------------------------------------------------------------|

============================== 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 = 22.695763             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.410   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.308202              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 84.103   (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 |  0.621 -  1.049:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.049 -  1.477:        6 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.477 -  1.905:       22 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.905 -  2.333:      225 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.333 -  2.761:      928 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.761 -  3.189:     2130 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.189 -  3.616:     3744 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.616 -  4.044:     5418 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.044 -  4.472:     7170 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.472 -  4.900:     8836 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.534 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  0.621 |       2.468 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5177   r_free= 0.5128   ksol= 0.00   Bsol= 0.00   scale= 0.741    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.309950                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5076   r_free= 0.5015   ksol= 0.34   Bsol= 20.00   scale= 0.949   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.77,11.01,7.33,0.00,0.00,0.00); trace/3= 8.03                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.305893                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.163685             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.962   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.060254              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.020   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5076      final r-factor (work) = 0.4561          |
| start r-factor (free) = 0.5015      final r-factor (free) = 0.4712          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 117.1218 = 20.16 * 0.50 * 6.3071 + 1.00 * 53.5344                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 63.3115 = 20.16 * 0.50 * 6.2644 + 1.00 * 0.1552                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4561      final r-factor (work) = 0.4183          |
| start r-factor (free) = 0.4712      final r-factor (free) = 0.4677          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.9209 = 2.06 * 1.00 * 6.2644 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.8512 = 2.06 * 1.00 * 6.2258 + 1.00 * 0.0245                              |
|-----------------------------------------------------------------------------|
| number of iterations = 23      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.66   17.33    None  None   None       |
|    all(noH): 2823   0      0.00    93.66   17.33    None  None   None       |
|    Sol.    : 438    0      0.00    93.66   25.82    None  None   None       |
|    Mac.    : 2385   0      0.00    79.21   15.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.366:  950   |   5:    46.830 -  56.196:   67        |
|      1:     9.366 -  18.732:  853   |   6:    56.196 -  65.562:   26        |
|      2:    18.732 -  28.098:  472   |   7:    65.562 -  74.928:   13        |
|      3:    28.098 -  37.464:  283   |   8:    74.928 -  84.294:    4        |
|      4:    37.464 -  46.830:  150   |   9:    84.294 -  93.660:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4183 r_free = 0.4677             target_work(ml) = 6.047         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4179 r_free = 0.4668             target_work(ml) = 6.046         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4179   r_free= 0.4668   ksol= 0.34   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.77,11.01,7.33,0.00,0.00,0.00); trace/3= 8.03                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.046270                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4163   r_free= 0.4631   ksol= 0.32   Bsol= 30.76   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.39,6.27,4.28,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.047120                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.899275             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.831  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.758876              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.900  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4163      final r-factor (work) = 0.3686          |
| start r-factor (free) = 0.4631      final r-factor (free) = 0.4348          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.1755 = 11.90 * 0.50 * 6.2224 + 1.00 * 0.1545                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.7892 = 11.90 * 0.50 * 5.9993 + 1.00 * 0.0956                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3686      final r-factor (work) = 0.3591          |
| start r-factor (free) = 0.4348      final r-factor (free) = 0.4275          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5772 = 0.76 * 1.00 * 5.9993 + 1.00 * 0.0244                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6752 = 0.76 * 1.00 * 6.1362 + 1.00 * 0.0186                               |
|-----------------------------------------------------------------------------|
| number of iterations = 15      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.72   17.12    None  None   None       |
|    all(noH): 2823   0      0.00    92.72   17.12    None  None   None       |
|    Sol.    : 438    0      0.00    92.72   26.63    None  None   None       |
|    Mac.    : 2385   0      0.00    81.74   15.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.272:  865   |   5:    46.358 -  55.629:   46        |
|      1:     9.272 -  18.543:  927   |   6:    55.629 -  64.901:   22        |
|      2:    18.543 -  27.815:  545   |   7:    64.901 -  74.172:    8        |
|      3:    27.815 -  37.086:  292   |   8:    74.172 -  83.444:    4        |
|      4:    37.086 -  46.358:  111   |   9:    83.444 -  92.715:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3591 r_free = 0.4275             target_work(ml) = 6.130         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3591 r_free = 0.4279             target_work(ml) = 6.130         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3591   r_free= 0.4279   ksol= 0.32   Bsol= 30.76   scale= 1.067   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.39,6.27,4.28,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.129739                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3587   r_free= 0.4276   ksol= 0.29   Bsol= 30.76   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.08,4.13,2.41,0.00,0.00,0.00); trace/3= 2.54                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.130451                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.222741              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.557  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.691739              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 105.374  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3587      final r-factor (work) = 0.3089          |
| start r-factor (free) = 0.4276      final r-factor (free) = 0.3853          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.3233 = 8.22 * 0.50 * 6.1361 + 1.00 * 0.0956                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.0886 = 8.22 * 0.50 * 6.0785 + 1.00 * 0.0979                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3089      final r-factor (work) = 0.2921          |
| start r-factor (free) = 0.3853      final r-factor (free) = 0.3719          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2198 = 0.69 * 1.00 * 6.0785 + 1.00 * 0.0151                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1644 = 0.69 * 1.00 * 6.0022 + 1.00 * 0.0124                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.53   16.68    None  None   None       |
|    all(noH): 2823   0      0.00    88.53   16.68    None  None   None       |
|    Sol.    : 438    0      1.89    88.53   30.79    None  None   None       |
|    Mac.    : 2385   0      0.00    80.20   14.09    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.854:  988   |   5:    44.267 -  53.121:   64        |
|      1:     8.854 -  17.707:  804   |   6:    53.121 -  61.974:   35        |
|      2:    17.707 -  26.561:  467   |   7:    61.974 -  70.828:    9        |
|      3:    26.561 -  35.414:  297   |   8:    70.828 -  79.681:    5        |
|      4:    35.414 -  44.267:  149   |   9:    79.681 -  88.535:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2921 r_free = 0.3719             target_work(ml) = 5.987         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2920 r_free = 0.3716             target_work(ml) = 5.986         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2920   r_free= 0.3716   ksol= 0.29   Bsol= 30.76   scale= 1.041   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.08,4.13,2.41,0.00,0.00,0.00); trace/3= 2.54                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.986298                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2918   r_free= 0.3702   ksol= 0.30   Bsol= 30.76   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,3.35,1.43,0.00,0.00,0.00); trace/3= 1.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.985350                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.853556              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.861   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.728461              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.346  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2918      final r-factor (work) = 0.2433          |
| start r-factor (free) = 0.3702      final r-factor (free) = 0.3109          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.6639 = 5.85 * 0.50 * 6.0018 + 1.00 * 0.0979                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.3905 = 5.85 * 0.50 * 5.9157 + 1.00 * 0.0767                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2433      final r-factor (work) = 0.2228          |
| start r-factor (free) = 0.3109      final r-factor (free) = 0.2957          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 22.0687 = 3.73 * 1.00 * 5.9157 + 1.00 * 0.0124                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.5922 = 3.73 * 1.00 * 5.7851 + 1.00 * 0.0227                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.03  18.22    None  None   None       |
|    all(noH): 2823   0      0.00    110.03  18.22    None  None   None       |
|    Sol.    : 438    0      0.91    108.29  42.01    None  None   None       |
|    Mac.    : 2385   0      0.00    110.03  13.85    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 -  11.003: 1322   |   5:    55.017 -  66.020:   77        |
|      1:    11.003 -  22.007:  741   |   6:    66.020 -  77.023:   49        |
|      2:    22.007 -  33.010:  292   |   7:    77.023 -  88.027:   24        |
|      3:    33.010 -  44.013:  170   |   8:    88.027 -  99.030:   12        |
|      4:    44.013 -  55.017:  124   |   9:    99.030 - 110.033:   12        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2228 r_free = 0.2957             target_work(ml) = 5.767         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2226 r_free = 0.2957             target_work(ml) = 5.767         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2226   r_free= 0.2957   ksol= 0.30   Bsol= 30.76   scale= 1.036   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,3.35,1.43,0.00,0.00,0.00); trace/3= 1.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.766705                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2229   r_free= 0.2962   ksol= 0.31   Bsol= 48.04   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,2.27,1.06,0.00,0.00,0.00); trace/3= 1.12                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.767321                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.070835              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.172  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.895392              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.263  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2229      final r-factor (work) = 0.1757          |
| start r-factor (free) = 0.2962      final r-factor (free) = 0.2441          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.4255 = 8.07 * 0.50 * 5.7860 + 1.00 * 0.0767                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.0146 = 8.07 * 0.50 * 5.6815 + 1.00 * 0.0874                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1757      final r-factor (work) = 0.1573          |
| start r-factor (free) = 0.2441      final r-factor (free) = 0.2165          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1099 = 0.90 * 1.00 * 5.6815 + 1.00 * 0.0227                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9526 = 0.90 * 1.00 * 5.5142 + 1.00 * 0.0153                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.69  16.87    None  None   None       |
|    all(noH): 2823   0      0.00    113.69  16.87    None  None   None       |
|    Sol.    : 438    0      3.93    103.82  44.04    None  None   None       |
|    Mac.    : 2385   0      0.00    113.69  11.88    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.369: 1567   |   5:    56.844 -  68.213:   71        |
|      1:    11.369 -  22.738:  678   |   6:    68.213 -  79.582:   37        |
|      2:    22.738 -  34.107:  185   |   7:    79.582 -  90.951:   19        |
|      3:    34.107 -  45.476:  133   |   8:    90.951 - 102.320:   13        |
|      4:    45.476 -  56.844:  113   |   9:   102.320 - 113.689:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1573 r_free = 0.2165             target_work(ml) = 5.445         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1571 r_free = 0.2165             target_work(ml) = 5.445         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1571   r_free= 0.2165   ksol= 0.31   Bsol= 48.04   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,2.27,1.06,0.00,0.00,0.00); trace/3= 1.12                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.445288                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6826 0.99   1427  159 0.1030 0.1578      5.4744      5.7077|
|  2:  4.6826 -  3.7356 0.99   1374  149 0.1029 0.1368       5.624       5.889|
|  3:  3.7356 -  3.2690 0.99   1342  152 0.1409 0.2144      5.7561      6.0812|
|  4:  3.2690 -  2.9727 0.98   1332  145 0.1724 0.2162      5.7366      5.9216|
|  5:  2.9727 -  2.7610 0.99   1335  150 0.1810 0.2281      5.6071      5.7586|
|  6:  2.7610 -  2.5991 0.99   1317  152 0.1774 0.2638      5.5157      5.7211|
|  7:  2.5991 -  2.4695 0.98   1317  144 0.1811 0.2312      5.4697      5.6669|
|  8:  2.4695 -  2.3625 0.98   1304  140 0.1820 0.2333      5.4229      5.6472|
|  9:  2.3625 -  2.2719 0.99   1319  142 0.1858 0.2389      5.3727      5.5725|
| 10:  2.2719 -  2.1937 0.99   1304  147 0.1791 0.2563      5.3487      5.6089|
| 11:  2.1937 -  2.1253 0.97   1294  143 0.1771 0.2588      5.2565      5.5262|
| 12:  2.1253 -  2.0647 0.98   1273  147 0.1694 0.2358      5.1861      5.4092|
| 13:  2.0647 -  2.0105 0.90   1177  134 0.1740 0.2542      5.1105      5.3552|
| 14:  2.0105 -  1.9615 0.39    515   55 0.1688 0.2350      5.0297      5.2576|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9952 -  4.6826  1427   159  0.92  11.88   0.97     0.95      10165.49|
|  2:  4.6826 -  3.7356  1374   149  0.93  11.71   1.04     1.02      14643.13|
|  3:  3.7356 -  3.2690  1342   152  0.89  17.05   1.06     1.05      19409.57|
|  4:  3.2690 -  2.9727  1332   145  0.86  20.25   1.04     1.01      18665.15|
|  5:  2.9727 -  2.7610  1335   150  0.83  23.45   1.04     1.01      15765.93|
|  6:  2.7610 -  2.5991  1317   152  0.84  22.98   1.01     0.95      13275.11|
|  7:  2.5991 -  2.4695  1317   144  0.83  23.58   1.00     0.94      11724.79|
|  8:  2.4695 -  2.3625  1304   140  0.83  24.05   1.04     1.01      11439.83|
|  9:  2.3625 -  2.2719  1319   142  0.82  24.25   1.03     0.97       9949.23|
| 10:  2.2719 -  2.1937  1304   147  0.83  23.30   1.03     0.97       9571.94|
| 11:  2.1937 -  2.1253  1294   143  0.82  24.40   1.02     0.96       8387.35|
| 12:  2.1253 -  2.0647  1273   147  0.83  23.56   1.04     1.00       7611.79|
| 13:  2.0647 -  2.0105  1177   134  0.83  23.98   1.02     0.99       6505.08|
| 14:  2.0105 -  1.9615   515    55  0.81  25.08   1.00     0.96       5667.76|
|alpha:            min =        0.94 max =            1.05 mean =         0.99|
|beta:             min =     5667.76 max =        19409.57 mean =     11976.67|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.99 mean =        21.10|
|phase err.(test): min =        0.00 max =           89.19 mean =        19.94|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1577   r_free= 0.2166   ksol= 0.33   Bsol= 55.64   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.96,0.83,0.13,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.447883                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1577   r_free= 0.2166   ksol= 0.33   Bsol= 55.64   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.96,0.83,0.13,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.447883                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9952 -  4.6826 0.99   1427  159 0.1075 0.1600      5.4936      5.7075|
|  2:  4.6826 -  3.7356 0.99   1374  149 0.1054 0.1398       5.638      5.9063|
|  3:  3.7356 -  3.2690 0.99   1342  152 0.1419 0.2121      5.7619      6.0705|
|  4:  3.2690 -  2.9727 0.98   1332  145 0.1728 0.2177      5.7374      5.9247|
|  5:  2.9727 -  2.7610 0.99   1335  150 0.1813 0.2276      5.6066      5.7593|
|  6:  2.7610 -  2.5991 0.99   1317  152 0.1771 0.2627      5.5146      5.7185|
|  7:  2.5991 -  2.4695 0.98   1317  144 0.1807 0.2323      5.4678      5.6679|
|  8:  2.4695 -  2.3625 0.98   1304  140 0.1818 0.2331       5.423      5.6482|
|  9:  2.3625 -  2.2719 0.99   1319  142 0.1852 0.2392      5.3713      5.5694|
| 10:  2.2719 -  2.1937 0.99   1304  147 0.1790 0.2561      5.3481      5.6099|
| 11:  2.1937 -  2.1253 0.97   1294  143 0.1765 0.2590       5.255      5.5249|
| 12:  2.1253 -  2.0647 0.98   1273  147 0.1693 0.2354      5.1862       5.409|
| 13:  2.0647 -  2.0105 0.90   1177  134 0.1738 0.2527        5.11      5.3544|
| 14:  2.0105 -  1.9615 0.39    515   55 0.1687 0.2349       5.029      5.2561|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9952 -  4.6826  1427   159  0.92  11.92   0.97     0.94      10144.12|
|  2:  4.6826 -  3.7356  1374   149  0.93  11.76   1.04     1.02      14739.81|
|  3:  3.7356 -  3.2690  1342   152  0.89  17.11   1.05     1.04      19570.96|
|  4:  3.2690 -  2.9727  1332   145  0.86  20.23   1.03     1.00      18682.77|
|  5:  2.9727 -  2.7610  1335   150  0.83  23.42   1.02     1.00      15695.17|
|  6:  2.7610 -  2.5991  1317   152  0.84  22.96   0.99     0.94      13263.30|
|  7:  2.5991 -  2.4695  1317   144  0.83  23.56   0.98     0.93      11711.71|
|  8:  2.4695 -  2.3625  1304   140  0.83  24.08   1.02     0.99      11466.74|
|  9:  2.3625 -  2.2719  1319   142  0.82  24.23   1.01     0.95       9955.62|
| 10:  2.2719 -  2.1937  1304   147  0.83  23.28   1.01     0.95       9565.46|
| 11:  2.1937 -  2.1253  1294   143  0.82  24.34   0.99     0.94       8361.22|
| 12:  2.1253 -  2.0647  1273   147  0.83  23.53   1.01     0.98       7600.95|
| 13:  2.0647 -  2.0105  1177   134  0.83  23.93   0.99     0.97       6485.81|
| 14:  2.0105 -  1.9615   515    55  0.81  25.07   0.98     0.93       5647.61|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     5647.61 max =        19570.96 mean =     11986.28|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.95 mean =        21.09|
|phase err.(test): min =        0.00 max =           89.44 mean =        19.92|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.757)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.63    114.32  17.50    None  None   None       |
|    all(noH): 2823   0      0.63    114.32  17.50    None  None   None       |
|    Sol.    : 438    0      4.57    104.45  44.67    None  None   None       |
|    Mac.    : 2385   0      0.63    114.32  12.52    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:     0.633 -  12.002: 1567   |   5:    57.477 -  68.846:   71        |
|      1:    12.002 -  23.370:  678   |   6:    68.846 -  80.215:   37        |
|      2:    23.370 -  34.739:  185   |   7:    80.215 -  91.584:   19        |
|      3:    34.739 -  46.108:  133   |   8:    91.584 - 102.952:   13        |
|      4:    46.108 -  57.477:  113   |   9:   102.952 - 114.321:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 355         
Filter by distance & map next to the model:
   mapped sites are within: 0.614 - 5.373
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 353 from: 355
   mapped sites are within: 0.788 - 5.373

peak=    7.047 closest distance to " O   HOH Z 138 " =    1.518
peak=    6.843 closest distance to " CG2 VAL A 230 " =    1.253
peak=    6.789 closest distance to " O   HOH Z 135 " =    2.281
peak=    6.649 closest distance to " O   HOH Z 159 " =    1.233
peak=    6.465 closest distance to " CG  GLN A  77 " =    1.179
peak=    6.369 closest distance to " O   HOH Z  46 " =    1.784
peak=    5.999 closest distance to " O   HOH Z 342 " =    0.944
peak=    5.937 closest distance to " CB  GLN A  73 " =    1.259
peak=    5.675 closest distance to " O   HOH Z  57 " =    1.071
peak=    5.663 closest distance to " O   HOH Z  69 " =    1.367
peak=    5.633 closest distance to " O   TYR A  30 " =    1.074
peak=    5.601 closest distance to " O   HOH Z 137 " =    1.067
peak=    5.519 closest distance to " CG  LEU A   5 " =    1.575
peak=    5.447 closest distance to " O   HOH Z 279 " =    1.404
peak=    5.339 closest distance to " N   ASP A 298 " =    1.010
peak=    5.330 closest distance to " O   ASN A 285 " =    0.927
peak=    5.140 closest distance to " CG1 ILE A 234 " =    1.409
peak=    5.101 closest distance to " O   HOH Z 246 " =    1.799
peak=    5.052 closest distance to " O   HOH Z 426 " =    1.278
peak=    5.050 closest distance to " CB  SER A  62 " =    0.997
peak=    5.049 closest distance to " O   GLN A  11 " =    0.914
peak=    5.027 closest distance to " NZ  LYS A  76 " =    1.087
peak=    4.990 closest distance to " N   VAL A 121 " =    0.912
peak=    4.930 closest distance to " CA  ILE A 120 " =    1.139
peak=    4.897 closest distance to " NH1 ARG A  36 " =    1.353
peak=    4.887 closest distance to " O   HOH Z 422 " =    1.505
peak=    4.833 closest distance to " NH2 ARG A  36 " =    0.964
peak=    4.811 closest distance to " CD  ARG A  36 " =    1.266
peak=    4.763 closest distance to " CG  ARG A  66 " =    1.087
peak=    4.748 closest distance to " CB  ARG A 275 " =    0.953
peak=    4.703 closest distance to " CB  VAL A 296 " =    1.256
peak=    4.691 closest distance to " CD  GLN A  73 " =    1.253
peak=    4.672 closest distance to " O   HOH Z 278 " =    1.998
peak=    4.634 closest distance to " O   HOH Z 146 " =    1.768
peak=    4.609 closest distance to " O   HOH Z 156 " =    2.903
peak=    4.603 closest distance to " OD1 ASN A  60 " =    1.147
peak=    4.572 closest distance to " O   HOH Z 126 " =    1.745
peak=    4.568 closest distance to " CB  ASN A 285 " =    1.143
peak=    4.557 closest distance to " O   LEU A  25 " =    1.035
peak=    4.550 closest distance to " CD  LYS A 289 " =    1.021
peak=    4.540 closest distance to " O   HOH Z 352 " =    1.441
peak=    4.531 closest distance to " OE1 GLU A   2 " =    1.542
peak=    4.510 closest distance to " CD  ARG A  36 " =    1.109
peak=    4.465 closest distance to " O   ASP A 298 " =    0.886
peak=    4.450 closest distance to " O   HOH Z 193 " =    1.744
peak=    4.433 closest distance to " O   HOH Z 404 " =    1.534
peak=    4.417 closest distance to " O   HOH Z 209 " =    1.345
peak=    4.408 closest distance to " O   HOH Z 220 " =    1.709
peak=    4.329 closest distance to " NE2 HIS A 115 " =    0.805
peak=    4.326 closest distance to " CB  SER A  26 " =    0.974
peak=    4.302 closest distance to " O   HOH Z 124 " =    2.050
peak=    4.259 closest distance to " O   HOH Z 374 " =    1.077
peak=    4.246 closest distance to " O   HOH Z 424 " =    1.090
peak=    4.244 closest distance to " O   HOH Z 272 " =    1.864
peak=    4.240 closest distance to " O   HOH Z  57 " =    2.257
peak=    4.222 closest distance to " O   HOH Z  48 " =    2.045
peak=    4.202 closest distance to " O   HOH Z 126 " =    2.030
peak=    4.192 closest distance to " N   SER A  62 " =    1.247
peak=    4.189 closest distance to " CG1BVAL A 121 " =    1.527
peak=    4.163 closest distance to " C   ALA A 299 " =    0.810
peak=    4.160 closest distance to " OD1 ASN A  69 " =    0.973
peak=    4.149 closest distance to " CB  ASN A  69 " =    0.922
peak=    4.143 closest distance to " CA  LEU A 282 " =    1.109
peak=    4.113 closest distance to " CG2 VAL A 268 " =    1.080
peak=    4.112 closest distance to " CB  ALA A  34 " =    1.227
peak=    4.086 closest distance to " O   HOH Z 135 " =    2.259
peak=    4.079 closest distance to " O   HOH Z 249 " =    1.304
peak=    4.078 closest distance to " O   HOH Z 237 " =    1.900
peak=    4.068 closest distance to " O   HOH Z 116 " =    1.346
peak=    4.049 closest distance to " O   ASP A 132 " =    3.573
peak=    4.045 closest distance to " O   LYS A 289 " =    1.032
peak=    4.041 closest distance to " O   HOH Z 137 " =    2.029
peak=    4.040 closest distance to " NH2 ARG A  56 " =    2.132
peak=    4.012 closest distance to " O   SER A  26 " =    1.371
peak=    4.006 closest distance to " OG  SER A  62 " =    3.483
peak=    4.003 closest distance to " O   HOH Z 120 " =    1.542
peak=    4.001 closest distance to " O   HOH Z 398 " =    1.723
peak=    3.985 closest distance to " O   HOH Z 191 " =    1.414
peak=    3.976 closest distance to " CB  GLN A  88 " =    1.356
peak=    3.974 closest distance to " O   HOH Z 414 " =    2.259
peak=    3.958 closest distance to " CG1 ILE A 120 " =    1.217
peak=    3.958 closest distance to " CB  GLU A   2 " =    1.119
peak=    3.950 closest distance to " O   HOH Z 131 " =    1.025
peak=    3.947 closest distance to " O   HOH Z 192 " =    1.668
peak=    3.935 closest distance to " CA  GLY A 196 " =    1.011
peak=    3.923 closest distance to " CA  GLU A 152 " =    1.105
peak=    3.910 closest distance to " CG2 THR A  31 " =    1.164
peak=    3.902 closest distance to " O   HOH Z   9 " =    2.309
peak=    3.895 closest distance to " CB  TYR A  30 " =    0.998
peak=    3.883 closest distance to " CD  ARG A  66 " =    1.538
peak=    3.883 closest distance to " CG  PRO A 280 " =    0.874
peak=    3.875 closest distance to " CB ASER A 164 " =    0.886
peak=    3.875 closest distance to " CG AARG A 275 " =    1.329
peak=    3.872 closest distance to " O   HOH Z 364 " =    1.600
peak=    3.868 closest distance to " O   GLN A  55 " =    1.016
peak=    3.868 closest distance to " CB  SER A  63 " =    1.205
peak=    3.867 closest distance to " O  BHOH Z 338 " =    1.443
peak=    3.866 closest distance to " CA  THR A 246 " =    1.033
peak=    3.857 closest distance to " CG2 VAL A  78 " =    0.906
peak=    3.852 closest distance to " O   HOH Z 301 " =    1.630
peak=    3.846 closest distance to " O   HOH Z  53 " =    1.181
peak=    3.842 closest distance to " O   HOH Z 427 " =    3.796
peak=    3.842 closest distance to " OD1 ASN A 301 " =    1.066
peak=    3.836 closest distance to " O   HOH Z  80 " =    2.465
peak=    3.834 closest distance to " O   HOH Z 109 " =    1.658
peak=    3.826 closest distance to " CD  LYS A 166 " =    1.726
peak=    3.824 closest distance to " O   HOH Z 221 " =    1.323
peak=    3.820 closest distance to " O   HOH Z 324 " =    1.908
peak=    3.818 closest distance to " CB  GLN A  58 " =    1.086
peak=    3.816 closest distance to " O   HOH Z 265 " =    2.061
peak=    3.809 closest distance to " C   SER A  32 " =    1.034
peak=    3.807 closest distance to " NH1 ARG A  36 " =    1.193
peak=    3.803 closest distance to " O   HOH Z 152 " =    1.815
peak=    3.796 closest distance to " O   HOH Z 133 " =    2.271
peak=    3.785 closest distance to " CA  GLY A 302 " =    2.156
peak=    3.776 closest distance to " O   HOH Z  97 " =    1.774
peak=    3.776 closest distance to " CG2 VAL A  67 " =    1.007
peak=    3.767 closest distance to " O   HOH Z  37 " =    0.914
peak=    3.759 closest distance to " O   HOH Z   4 " =    1.391
peak=    3.753 closest distance to " O   HOH Z 163 " =    1.805
peak=    3.751 closest distance to " ND2 ASN A  45 " =    1.288
peak=    3.750 closest distance to " O   HOH Z 194 " =    1.944
peak=    3.745 closest distance to " CB  TRP A 179 " =    1.272
peak=    3.740 closest distance to " O   HOH Z 368 " =    2.689
peak=    3.738 closest distance to " N   VAL A  72 " =    1.181
peak=    3.734 closest distance to " CD  GLN A 240 " =    1.436
peak=    3.733 closest distance to " CA  VAL A  41 " =    0.863
peak=    3.730 closest distance to " OH  TYR A 293 " =    1.043
peak=    3.728 closest distance to " O   HOH Z 253 " =    1.598
peak=    3.721 closest distance to " CA  ALA A  21 " =    1.604
peak=    3.716 closest distance to " O   HOH Z 412 " =    3.240
peak=    3.715 closest distance to " O   HOH Z 102 " =    1.435
peak=    3.712 closest distance to " CB  LYS A  76 " =    1.043
peak=    3.709 closest distance to " CD  LYS A 289 " =    3.929
peak=    3.704 closest distance to " N   GLU A  44 " =    1.474
peak=    3.696 closest distance to " O   HOH Z 403 " =    2.182
peak=    3.696 closest distance to " CB  ASP A 132 " =    3.831
peak=    3.694 closest distance to " CB  GLU A 277 " =    1.026
peak=    3.684 closest distance to " N   ASN A  39 " =    1.355
peak=    3.683 closest distance to " O   PRO A 198 " =    1.566
peak=    3.676 closest distance to " O   VAL A  72 " =    1.145
peak=    3.675 closest distance to " CG  ARG A 138 " =    1.065
peak=    3.675 closest distance to " O   HOH Z  98 " =    1.920
peak=    3.670 closest distance to " O   HOH Z  40 " =    2.176
peak=    3.667 closest distance to " O   HOH Z 188 " =    0.862
peak=    3.662 closest distance to " O   HOH Z 248 " =    2.045
peak=    3.655 closest distance to " O   HOH Z  49 " =    1.690
peak=    3.647 closest distance to " CD2 TYR A  68 " =    0.939
peak=    3.646 closest distance to " O   HOH Z 250 " =    1.499
peak=    3.645 closest distance to " O   HOH Z  52 " =    1.228
peak=    3.636 closest distance to " CG  PRO A  54 " =    1.136
peak=    3.635 closest distance to " CB  VAL A 230 " =    1.167
peak=    3.635 closest distance to " O   HOH Z  30 " =    1.600
peak=    3.628 closest distance to " N   GLY A 111 " =    1.301
peak=    3.623 closest distance to " CG  PHE A 218 " =    0.986
peak=    3.622 closest distance to " O   HOH Z 402 " =    1.529
peak=    3.617 closest distance to " O   HOH Z 363 " =    1.357
peak=    3.611 closest distance to " CD2 HIS A  81 " =    1.601
peak=    3.604 closest distance to " CB  ASP A 191 " =    1.384
peak=    3.596 closest distance to " O   HOH Z 141 " =    1.237
peak=    3.594 closest distance to " O   HOH Z 236 " =    1.640
peak=    3.590 closest distance to " O   HOH Z  68 " =    1.872
peak=    3.586 closest distance to " O   HOH Z 417 " =    1.421
peak=    3.584 closest distance to " CA  TRP A  85 " =    1.205
peak=    3.582 closest distance to " CA  GLY A  35 " =    1.128
peak=    3.582 closest distance to " CA  ARG A  66 " =    1.263
peak=    3.578 closest distance to " O   VAL A  72 " =    1.216
peak=    3.577 closest distance to " O   HOH Z 433 " =    2.147
peak=    3.573 closest distance to " CA  GLY A  23 " =    1.085
peak=    3.570 closest distance to " CG2 VAL A 296 " =    1.136
peak=    3.569 closest distance to " OD1 ASP A 298 " =    0.819
peak=    3.557 closest distance to " NE2 GLN A  58 " =    4.137
peak=    3.556 closest distance to " O   HOH Z 343 " =    2.434
peak=    3.553 closest distance to " O   HOH Z 379 " =    2.720
peak=    3.552 closest distance to " O   HOH Z  50 " =    2.085
peak=    3.548 closest distance to " CD1 TRP A 274 " =    1.196
peak=    3.547 closest distance to " C   VAL A 265 " =    1.150
peak=    3.546 closest distance to " O   HOH Z 367 " =    3.014
peak=    3.545 closest distance to " O   HOH Z 214 " =    1.337
peak=    3.544 closest distance to " CA  LEU A  83 " =    1.346
peak=    3.543 closest distance to " CD  PRO A  54 " =    1.199
peak=    3.542 closest distance to " CD2 TRP A 179 " =    1.211
peak=    3.540 closest distance to " OE1 GLN A  77 " =    0.950
peak=    3.532 closest distance to " O   HOH Z 427 " =    1.198
peak=    3.524 closest distance to " N   TRP A 177 " =    1.493
peak=    3.522 closest distance to " NH1 ARG A  66 " =    3.620
peak=    3.522 closest distance to " O   SER A  62 " =    1.014
peak=    3.520 closest distance to " O   GLY A  57 " =    1.116
peak=    3.516 closest distance to " O   HOH Z 403 " =    1.457
peak=    3.513 closest distance to " NE2 GLN A  88 " =    0.993
peak=    3.511 closest distance to " ND1 HIS A 207 " =    0.952
peak=    3.511 closest distance to " CB  ALA A 244 " =    1.038
peak=    3.502 closest distance to " CB  PRO A  54 " =    0.824
peak=    3.500 closest distance to " O   HOH Z  43 " =    2.177
peak=    3.494 closest distance to " O   HOH Z 227 " =    2.127
peak=    3.489 closest distance to " O   HOH Z  63 " =    1.826
peak=    3.487 closest distance to " NH2 ARG A 156 " =    1.114
peak=    3.486 closest distance to " OG1 THR A  31 " =    1.042
peak=    3.479 closest distance to " O   HOH Z 391 " =    1.203
peak=    3.476 closest distance to " O   HOH Z 431 " =    1.779
peak=    3.476 closest distance to " N   ASN A  74 " =    1.224
peak=    3.475 closest distance to " CB  TRP A 266 " =    1.159
peak=    3.475 closest distance to " CB BVAL A  41 " =    1.425
peak=    3.475 closest distance to " CG2 THR A 251 " =    1.380
peak=    3.474 closest distance to " O   HOH Z 203 " =    0.848
peak=    3.469 closest distance to " OG ASER A 164 " =    0.812
peak=    3.468 closest distance to " CZ  TYR A  68 " =    0.813
peak=    3.467 closest distance to " CA  SER A  12 " =    1.284
peak=    3.466 closest distance to " O   HOH Z 367 " =    1.560
peak=    3.464 closest distance to " CG2 THR A  52 " =    1.283
peak=    3.462 closest distance to " O   HOH Z 348 " =    1.149
peak=    3.461 closest distance to " O   HOH Z 133 " =    1.547
peak=    3.451 closest distance to " O   HOH Z  44 " =    2.108
peak=    3.443 closest distance to " CD  ARG A 269 " =    0.867
peak=    3.440 closest distance to " O   HOH Z 258 " =    1.788
peak=    3.438 closest distance to " O   HOH Z 147 " =    1.286
peak=    3.435 closest distance to " C   PRO A 163 " =    1.571
peak=    3.434 closest distance to " O   HOH Z 108 " =    1.212
peak=    3.433 closest distance to " CA  GLY A 267 " =    1.420
peak=    3.430 closest distance to " CA  ALA A   1 " =    1.504
peak=    3.422 closest distance to " O   HOH Z 425 " =    1.478
peak=    3.416 closest distance to " C   GLU A   2 " =    1.212
peak=    3.415 closest distance to " O   HOH Z 389 " =    2.071
peak=    3.410 closest distance to " O   THR A 251 " =    1.314
peak=    3.410 closest distance to " CA  TRP A  70 " =    0.850
peak=    3.410 closest distance to " O   HOH Z 424 " =    3.446
peak=    3.408 closest distance to " CB  ARG A  79 " =    1.323
peak=    3.407 closest distance to " CB  VAL A 265 " =    1.331
peak=    3.407 closest distance to " O   HOH Z 394 " =    1.812
peak=    3.404 closest distance to " CG2 THR A 220 " =    0.896
peak=    3.401 closest distance to " OE1 GLN A  11 " =    2.007
peak=    3.398 closest distance to " O   HOH Z  62 " =    1.786
peak=    3.396 closest distance to " O   HOH Z 250 " =    2.007
peak=    3.395 closest distance to " O   ILE A 151 " =    1.066
peak=    3.395 closest distance to " CG2 VAL A 197 " =    1.300
peak=    3.384 closest distance to " CD2 LEU A  25 " =    1.153
peak=    3.384 closest distance to " N   ALA A 256 " =    1.358
peak=    3.378 closest distance to " CG  PRO A 198 " =    1.341
peak=    3.378 closest distance to " OE1 GLU A  44 " =    1.156
peak=    3.377 closest distance to " O   HOH Z 340 " =    1.661
peak=    3.376 closest distance to " O   HOH Z 117 " =    1.092
peak=    3.375 closest distance to " O   HOH Z 132 " =    2.452
peak=    3.372 closest distance to " O   HOH Z 149 " =    2.147
peak=    3.369 closest distance to " CB  ASN A 187 " =    1.159
peak=    3.364 closest distance to " OG  SER A  32 " =    1.032
peak=    3.361 closest distance to " O   HOH Z 325 " =    3.482
peak=    3.360 closest distance to " NE  ARG A 138 " =    1.479
peak=    3.358 closest distance to " N   PHE A  61 " =    0.907
peak=    3.355 closest distance to " CA  PRO A 243 " =    0.814
peak=    3.350 closest distance to " CB  PHE A  61 " =    0.990
peak=    3.347 closest distance to " O   HOH Z 213 " =    1.555
peak=    3.341 closest distance to " OG  SER A 245 " =    1.434
peak=    3.338 closest distance to " O   HOH Z 189 " =    3.188
peak=    3.328 closest distance to " OG1 THR A 279 " =    1.472
peak=    3.326 closest distance to " O   LEU A 255 " =    3.462
peak=    3.322 closest distance to " CD  LYS A  76 " =    1.627
peak=    3.321 closest distance to " CG1 VAL A 153 " =    1.394
peak=    3.319 closest distance to " CB  MET A  47 " =    1.156
peak=    3.318 closest distance to " ND1 HIS A  81 " =    1.366
peak=    3.317 closest distance to " ND2 ASN A 209 " =    1.667
peak=    3.316 closest distance to " C   ILE A 106 " =    1.786
peak=    3.315 closest distance to " O   HOH Z 273 " =    2.651
peak=    3.308 closest distance to " O   HOH Z  66 " =    2.076
peak=    3.303 closest distance to " CB  PRO A 198 " =    1.308
peak=    3.301 closest distance to " O   HOH Z 261 " =    2.054
peak=    3.299 closest distance to " ND2 ASN A 284 " =    1.266
peak=    3.299 closest distance to " CB  MET A  40 " =    0.788
peak=    3.296 closest distance to " CG2 THR A   4 " =    1.540
peak=    3.294 closest distance to " CB  ALA A 299 " =    0.915
peak=    3.293 closest distance to " CD2 LEU A 255 " =    1.382
peak=    3.292 closest distance to " O   ALA A 165 " =    1.269
peak=    3.289 closest distance to " O   PRO A 163 " =    1.135
peak=    3.286 closest distance to " CG  GLN A  11 " =    1.549
peak=    3.278 closest distance to " CZ2 TRP A 179 " =    1.780
peak=    3.278 closest distance to " O   HOH Z 155 " =    1.947
peak=    3.276 closest distance to " O   HOH Z 269 " =    3.106
peak=    3.270 closest distance to " CD  ARG A 159 " =    0.879
peak=    3.267 closest distance to " NZ  LYS A 193 " =    1.356
peak=    3.262 closest distance to " O   HOH Z 423 " =    1.783
peak=    3.258 closest distance to " O   HOH Z 407 " =    2.777
peak=    3.256 closest distance to " CG  MET A 185 " =    1.345
peak=    3.254 closest distance to " N   THR A  42 " =    1.435
peak=    3.251 closest distance to " CB  PHE A  59 " =    0.863
peak=    3.245 closest distance to " CG1 VAL A 268 " =    1.187
peak=    3.244 closest distance to " CA  ASN A 110 " =    1.079
peak=    3.239 closest distance to " OE1 GLN A 183 " =    0.989
peak=    3.238 closest distance to " CA  ALA A 100 " =    1.299
peak=    3.238 closest distance to " O   HOH Z 101 " =    1.178
peak=    3.235 closest distance to " CA  VAL A 126 " =    1.086
peak=    3.232 closest distance to " O   HOH Z  85 " =    1.975
peak=    3.229 closest distance to " O   HOH Z 368 " =    1.310
peak=    3.227 closest distance to " N   THR A 221 " =    0.908
peak=    3.226 closest distance to " O   HOH Z 430 " =    5.373
peak=    3.225 closest distance to " CE BMET A  47 " =    1.068
peak=    3.224 closest distance to " CA  ILE A 263 " =    1.169
peak=    3.221 closest distance to " CE2 PHE A 192 " =    2.419
peak=    3.217 closest distance to " CB  ALA A  84 " =    1.480
peak=    3.216 closest distance to " NE2 GLN A  11 " =    1.043
peak=    3.214 closest distance to " CA  ARG A 138 " =    0.941
peak=    3.212 closest distance to " CA  GLY A 302 " =    1.137
peak=    3.209 closest distance to " CA  LEU A 300 " =    1.036
peak=    3.205 closest distance to " CD2 TYR A  30 " =    1.064
peak=    3.204 closest distance to " CB  TYR A 247 " =    1.142
peak=    3.199 closest distance to " O   HOH Z 258 " =    3.031
peak=    3.199 closest distance to " OD1 ASP A 238 " =    0.901
peak=    3.194 closest distance to " CD1 LEU A 228 " =    1.645
peak=    3.194 closest distance to " O   HOH Z 141 " =    1.785
peak=    3.193 closest distance to " O   HOH Z 320 " =    1.517
peak=    3.191 closest distance to " O   HOH Z 303 " =    1.997
peak=    3.188 closest distance to " O   HOH Z 199 " =    0.968
peak=    3.188 closest distance to " N   LEU A  25 " =    0.996
peak=    3.187 closest distance to " CZ  PHE A  59 " =    1.791
peak=    3.184 closest distance to " O   HOH Z  89 " =    1.751
peak=    3.183 closest distance to " CB  ALA A 137 " =    1.048
peak=    3.182 closest distance to " O   HOH Z 356 " =    1.848
peak=    3.181 closest distance to " NZ  LYS A 117 " =    2.991
peak=    3.180 closest distance to " O   HOH Z 195 " =    1.418
peak=    3.171 closest distance to " O   HOH Z 426 " =    3.332
peak=    3.166 closest distance to " O   ASN A 301 " =    2.885
peak=    3.164 closest distance to " CB  TRP A 150 " =    1.583
peak=    3.161 closest distance to " CB  THR A 235 " =    1.353
peak=    3.152 closest distance to " CB  GLN A 194 " =    1.115
peak=    3.152 closest distance to " CG2 VAL A 174 " =    1.438
peak=    3.141 closest distance to " NH1 ARG A  24 " =    1.075
peak=    3.137 closest distance to " CA  ALA A 160 " =    1.074
peak=    3.133 closest distance to " CG  ARG A  24 " =    1.261
peak=    3.131 closest distance to " NE BARG A 190 " =    1.156
peak=    3.131 closest distance to " O   HOH Z 299 " =    1.760
peak=    3.124 closest distance to " O   HOH Z  77 " =    1.518
peak=    3.122 closest distance to " O   HOH Z 416 " =    1.310
peak=    3.121 closest distance to " CA  ARG A  36 " =    1.153
peak=    3.120 closest distance to " O   HOH Z  50 " =    3.434
peak=    3.110 closest distance to " CD1 TRP A 266 " =    1.169
peak=    3.106 closest distance to " O   HOH Z 332 " =    1.837
peak=    3.105 closest distance to " CA  TYR A 116 " =    1.756
peak=    3.103 closest distance to " NH1BARG A 145 " =    0.981
peak=    3.089 closest distance to " O   HOH Z 138 " =    1.544
peak=    3.087 closest distance to " N   PHE A 130 " =    1.283
peak=    3.078 closest distance to " CD1 ILE A 120 " =    1.093
peak=    3.077 closest distance to " O   LEU A 282 " =    1.478
peak=    3.074 closest distance to " O   HOH Z 433 " =    2.054
peak=    3.072 closest distance to " CB  PHE A  16 " =    1.303
peak=    3.064 closest distance to " O   HOH Z 344 " =    1.644
peak=    3.054 closest distance to " O   HOH Z 156 " =    2.225
peak=    3.053 closest distance to " O   HOH Z   1 " =    3.038
peak=    3.043 closest distance to " CD  LYS A 119 " =    1.116
peak=    3.042 closest distance to " OG1 THR A  82 " =    1.321
peak=    3.032 closest distance to " O   HOH Z  38 " =    1.555
peak=    3.030 closest distance to " CB  ALA A  34 " =    1.085
peak=    3.028 closest distance to " CB  ALA A 158 " =    1.522
peak=    3.016 closest distance to " CA  ASP A 191 " =    1.247
peak=    3.013 closest distance to " CA  ALA A 248 " =    1.492
peak=    3.011 closest distance to " O   HOH Z 117 " =    1.876

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 258         
Filter by distance & map next to the model:
   mapped sites are within: 0.481 - 5.098
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 256 from: 258
   mapped sites are within: 0.740 - 5.098

peak=   -5.349 closest distance to " O   HOH Z 159 " =    1.225
peak=   -5.201 closest distance to " C   TYR A  30 " =    0.818
peak=   -5.059 closest distance to " OG  SER A  32 " =    0.985
peak=   -4.873 closest distance to " CG2 VAL A 230 " =    0.945
peak=   -4.734 closest distance to " CA  SER A 164 " =    1.541
peak=   -4.681 closest distance to " O   HOH Z 196 " =    2.150
peak=   -4.522 closest distance to " N   ALA A 114 " =    1.056
peak=   -4.471 closest distance to " O   HOH Z 337 " =    4.732
peak=   -4.468 closest distance to " CB  SER A  26 " =    0.973
peak=   -4.443 closest distance to " N   ARG A 275 " =    1.145
peak=   -4.393 closest distance to " N   VAL A  72 " =    0.940
peak=   -4.235 closest distance to " NH2 ARG A  36 " =    1.017
peak=   -4.231 closest distance to " O   VAL A 121 " =    1.134
peak=   -4.161 closest distance to " CD1 PHE A  59 " =    1.693
peak=   -4.160 closest distance to " CD2 LEU A 237 " =    2.342
peak=   -4.158 closest distance to " OD2 ASP A 171 " =    1.706
peak=   -4.112 closest distance to " O   TYR A  30 " =    0.815
peak=   -4.076 closest distance to " O   HOH Z 137 " =    1.012
peak=   -4.072 closest distance to " C   VAL A 265 " =    0.983
peak=   -4.070 closest distance to " O   HOH Z 422 " =    2.328
peak=   -4.049 closest distance to " O   HOH Z  37 " =    1.007
peak=   -4.012 closest distance to " O   HOH Z  52 " =    2.135
peak=   -3.982 closest distance to " O   HOH Z 151 " =    1.005
peak=   -3.979 closest distance to " OXT GLY A 302 " =    3.243
peak=   -3.975 closest distance to " OE1 GLN A 183 " =    0.939
peak=   -3.960 closest distance to " C   ALA A 299 " =    0.860
peak=   -3.954 closest distance to " CG  PRO A 243 " =    1.522
peak=   -3.950 closest distance to " O   HOH Z 166 " =    1.899
peak=   -3.944 closest distance to " NE2 GLN A  88 " =    0.823
peak=   -3.932 closest distance to " CD  ARG A  14 " =    3.053
peak=   -3.931 closest distance to " O   HOH Z 221 " =    1.477
peak=   -3.926 closest distance to " O   THR A  29 " =    0.857
peak=   -3.903 closest distance to " CD2 PHE A  59 " =    2.558
peak=   -3.898 closest distance to " CG  GLU A   2 " =    1.128
peak=   -3.896 closest distance to " CA  SER A 276 " =    1.301
peak=   -3.895 closest distance to " OD1 ASN A 301 " =    0.779
peak=   -3.852 closest distance to " O   HOH Z  56 " =    1.675
peak=   -3.835 closest distance to " C   THR A 264 " =    1.359
peak=   -3.820 closest distance to " N   PRO A 163 " =    0.967
peak=   -3.803 closest distance to " NZ  LYS A  76 " =    1.895
peak=   -3.801 closest distance to " CB  GLN A  73 " =    0.820
peak=   -3.795 closest distance to " OG1 THR A  82 " =    1.456
peak=   -3.774 closest distance to " CG1AVAL A 121 " =    1.191
peak=   -3.740 closest distance to " CB  SER A  62 " =    1.073
peak=   -3.735 closest distance to " NE1 TRP A  85 " =    1.173
peak=   -3.722 closest distance to " O   HOH Z 384 " =    1.492
peak=   -3.716 closest distance to " CD1 LEU A  96 " =    2.071
peak=   -3.704 closest distance to " O   HOH Z 146 " =    0.954
peak=   -3.697 closest distance to " O   HOH Z 186 " =    1.347
peak=   -3.692 closest distance to " O   HOH Z  13 " =    1.455
peak=   -3.689 closest distance to " O   THR A  52 " =    2.050
peak=   -3.686 closest distance to " O   HOH Z 423 " =    3.027
peak=   -3.674 closest distance to " O   HOH Z 314 " =    2.918
peak=   -3.668 closest distance to " N   ASP A 272 " =    1.388
peak=   -3.668 closest distance to " OD2 ASP A 132 " =    1.922
peak=   -3.662 closest distance to " C   ASN A 285 " =    2.388
peak=   -3.658 closest distance to " O   HOH Z 401 " =    1.429
peak=   -3.655 closest distance to " O  BHOH Z 338 " =    1.119
peak=   -3.644 closest distance to " ND2 ASN A 142 " =    1.815
peak=   -3.632 closest distance to " O   HOH Z 132 " =    0.995
peak=   -3.631 closest distance to " O   HOH Z  25 " =    2.313
peak=   -3.631 closest distance to " O   HOH Z 119 " =    1.854
peak=   -3.630 closest distance to " O   PHE A 218 " =    1.153
peak=   -3.626 closest distance to " O   HOH Z  92 " =    1.280
peak=   -3.626 closest distance to " O   HOH Z  69 " =    0.838
peak=   -3.620 closest distance to " N   ASP A 298 " =    1.087
peak=   -3.610 closest distance to " O   ALA A   1 " =    2.186
peak=   -3.587 closest distance to " OD1 ASP A 298 " =    0.950
peak=   -3.585 closest distance to " O   HOH Z 263 " =    3.199
peak=   -3.584 closest distance to " O   HOH Z 130 " =    2.305
peak=   -3.582 closest distance to " O   ASN A  69 " =    1.162
peak=   -3.582 closest distance to " O   HOH Z 269 " =    3.876
peak=   -3.581 closest distance to " CB  TRP A  70 " =    2.739
peak=   -3.575 closest distance to " O   HOH Z 222 " =    1.223
peak=   -3.568 closest distance to " CG  ASN A 284 " =    1.787
peak=   -3.566 closest distance to " NH2 ARG A  66 " =    1.417
peak=   -3.559 closest distance to " O   HOH Z 109 " =    3.194
peak=   -3.558 closest distance to " CB  SER A  62 " =    2.030
peak=   -3.558 closest distance to " OE2 GLU A   2 " =    1.673
peak=   -3.546 closest distance to " O   GLN A  11 " =    1.033
peak=   -3.545 closest distance to " CG2BVAL A  41 " =    2.417
peak=   -3.537 closest distance to " NZ  LYS A 289 " =    2.983
peak=   -3.520 closest distance to " NH2 ARG A  79 " =    1.493
peak=   -3.515 closest distance to " CG  ARG A 259 " =    2.378
peak=   -3.513 closest distance to " O   HOH Z 138 " =    1.532
peak=   -3.512 closest distance to " CD2 TYR A 293 " =    1.791
peak=   -3.511 closest distance to " CB  ALA A 100 " =    2.009
peak=   -3.510 closest distance to " O   HOH Z  53 " =    0.954
peak=   -3.508 closest distance to " O   ARG A 138 " =    1.439
peak=   -3.505 closest distance to " ND2 ASN A  60 " =    1.483
peak=   -3.503 closest distance to " CA  GLN A  58 " =    1.069
peak=   -3.501 closest distance to " O   HOH Z 414 " =    2.045
peak=   -3.494 closest distance to " OG  SER A  26 " =    1.992
peak=   -3.489 closest distance to " NE2 GLN A  88 " =    0.740
peak=   -3.489 closest distance to " N   LEU A  25 " =    1.230
peak=   -3.489 closest distance to " O   ASP A 298 " =    1.179
peak=   -3.483 closest distance to " N   GLY A  75 " =    1.309
peak=   -3.483 closest distance to " O   ASP A 270 " =    1.946
peak=   -3.474 closest distance to " CD  GLN A  88 " =    2.382
peak=   -3.470 closest distance to " CB  GLN A  58 " =    1.406
peak=   -3.460 closest distance to " O   HOH Z 405 " =    1.253
peak=   -3.453 closest distance to " C   LEU A   5 " =    1.215
peak=   -3.449 closest distance to " O   HOH Z 124 " =    1.335
peak=   -3.440 closest distance to " CG  ARG A 219 " =    2.250
peak=   -3.432 closest distance to " O   HOH Z  46 " =    1.847
peak=   -3.430 closest distance to " CZ  ARG A  36 " =    1.141
peak=   -3.428 closest distance to " O   HOH Z 151 " =    1.444
peak=   -3.426 closest distance to " CE3 TRP A  70 " =    1.548
peak=   -3.420 closest distance to " O   HOH Z   1 " =    2.459
peak=   -3.410 closest distance to " O   HOH Z 422 " =    1.730
peak=   -3.407 closest distance to " CA  GLY A 203 " =    1.364
peak=   -3.404 closest distance to " O   HOH Z 159 " =    0.873
peak=   -3.400 closest distance to " CD  GLU A 236 " =    1.040
peak=   -3.398 closest distance to " CG  PRO A 163 " =    1.135
peak=   -3.394 closest distance to " N   PHE A  59 " =    1.071
peak=   -3.389 closest distance to " O   LYS A  76 " =    1.052
peak=   -3.388 closest distance to " CD1 TRP A 179 " =    1.097
peak=   -3.387 closest distance to " O   HOH Z 435 " =    2.616
peak=   -3.384 closest distance to " C   PHE A  16 " =    1.698
peak=   -3.380 closest distance to " CE  MET A 105 " =    2.348
peak=   -3.372 closest distance to " C   ASN A 148 " =    1.824
peak=   -3.371 closest distance to " CG  PHE A 130 " =    1.954
peak=   -3.370 closest distance to " CG2 THR A 221 " =    2.334
peak=   -3.365 closest distance to " OD2 ASP A 270 " =    1.464
peak=   -3.364 closest distance to " CG  GLU A  53 " =    1.546
peak=   -3.360 closest distance to " CG2 ILE A  49 " =    2.656
peak=   -3.358 closest distance to " CD2 HIS A 115 " =    0.997
peak=   -3.347 closest distance to " CE3 TRP A 150 " =    2.178
peak=   -3.345 closest distance to " NH1 ARG A 195 " =    2.746
peak=   -3.342 closest distance to " O   HOH Z 195 " =    4.306
peak=   -3.341 closest distance to " OE1 GLN A 223 " =    2.226
peak=   -3.335 closest distance to " CA  ASN A 110 " =    1.108
peak=   -3.331 closest distance to " O   GLY A 267 " =    2.108
peak=   -3.329 closest distance to " NH2 ARG A 156 " =    1.180
peak=   -3.326 closest distance to " CA  ALA A   1 " =    1.203
peak=   -3.326 closest distance to " CB  PHE A  59 " =    2.056
peak=   -3.314 closest distance to " O   HOH Z 142 " =    2.581
peak=   -3.314 closest distance to " O   HOH Z 396 " =    1.655
peak=   -3.312 closest distance to " CB  LEU A 167 " =    1.931
peak=   -3.312 closest distance to " O   HOH Z 250 " =    1.352
peak=   -3.311 closest distance to " CA  VAL A 121 " =    1.032
peak=   -3.305 closest distance to " CA  GLY A  98 " =    1.571
peak=   -3.303 closest distance to " C   GLN A 240 " =    2.252
peak=   -3.302 closest distance to " N   VAL A  67 " =    0.988
peak=   -3.299 closest distance to " O   HOH Z  30 " =    2.096
peak=   -3.298 closest distance to " O   HOH Z 274 " =    2.603
peak=   -3.297 closest distance to " O   GLN A  11 " =    0.837
peak=   -3.295 closest distance to " N   THR A 235 " =    1.241
peak=   -3.294 closest distance to " OG ASER A 134 " =    1.089
peak=   -3.294 closest distance to " O   HOH Z 266 " =    4.643
peak=   -3.289 closest distance to " O   HOH Z 218 " =    1.416
peak=   -3.288 closest distance to " O   HOH Z 352 " =    1.603
peak=   -3.285 closest distance to " C   ALA A 158 " =    1.317
peak=   -3.285 closest distance to " O   ASN A 285 " =    1.772
peak=   -3.283 closest distance to " CA  SER A 288 " =    1.149
peak=   -3.280 closest distance to " CA  GLN A  77 " =    2.469
peak=   -3.269 closest distance to " CB  ASN A  69 " =    0.821
peak=   -3.269 closest distance to " CA  ASN A  69 " =    1.425
peak=   -3.260 closest distance to " ND2 ASN A  39 " =    1.308
peak=   -3.260 closest distance to " ND2 ASN A 285 " =    1.024
peak=   -3.254 closest distance to " N   VAL A 125 " =    1.947
peak=   -3.252 closest distance to " O   HOH Z 233 " =    2.416
peak=   -3.245 closest distance to " N   ASP A 286 " =    1.171
peak=   -3.245 closest distance to " O   HOH Z 199 " =    1.145
peak=   -3.245 closest distance to " OD1 ASN A 301 " =    1.723
peak=   -3.243 closest distance to " N   PHE A  61 " =    0.915
peak=   -3.241 closest distance to " O   HOH Z  20 " =    3.550
peak=   -3.241 closest distance to " O   LYS A 289 " =    0.869
peak=   -3.239 closest distance to " O   HOH Z  60 " =    1.696
peak=   -3.239 closest distance to " OE2 GLU A  44 " =    1.119
peak=   -3.238 closest distance to " NE1 TRP A 177 " =    2.109
peak=   -3.236 closest distance to " CD  GLN A  77 " =    0.830
peak=   -3.233 closest distance to " O   HOH Z 295 " =    0.993
peak=   -3.232 closest distance to " CG1 ILE A 106 " =    2.417
peak=   -3.230 closest distance to " ND2 ASN A  45 " =    1.777
peak=   -3.228 closest distance to " O   HOH Z 134 " =    2.031
peak=   -3.227 closest distance to " O   HOH Z 345 " =    2.456
peak=   -3.223 closest distance to " O   GLN A  88 " =    0.980
peak=   -3.217 closest distance to " O   LEU A  25 " =    0.814
peak=   -3.217 closest distance to " O   HOH Z  91 " =    2.320
peak=   -3.217 closest distance to " CG  PRO A 213 " =    2.062
peak=   -3.214 closest distance to " O   HOH Z 281 " =    2.627
peak=   -3.214 closest distance to " NE1 TRP A 266 " =    2.192
peak=   -3.214 closest distance to " CG  ASP A  50 " =    1.948
peak=   -3.213 closest distance to " CD  ARG A 156 " =    2.298
peak=   -3.212 closest distance to " N   ILE A 120 " =    1.105
peak=   -3.211 closest distance to " CG  ARG A 269 " =    2.302
peak=   -3.211 closest distance to " CD1 LEU A   5 " =    1.150
peak=   -3.209 closest distance to " O   HOH Z 380 " =    4.257
peak=   -3.208 closest distance to " OG ASER A 258 " =    1.127
peak=   -3.207 closest distance to " O   HOH Z 100 " =    0.959
peak=   -3.203 closest distance to " CB  ALA A 291 " =    2.478
peak=   -3.199 closest distance to " O   HOH Z 265 " =    1.829
peak=   -3.198 closest distance to " O   HOH Z 139 " =    3.706
peak=   -3.196 closest distance to " N   VAL A 296 " =    0.913
peak=   -3.194 closest distance to " CG  TRP A 177 " =    1.233
peak=   -3.193 closest distance to " CG2 VAL A 189 " =    2.155
peak=   -3.192 closest distance to " OG BSER A 210 " =    1.292
peak=   -3.191 closest distance to " O   MET A 113 " =    1.083
peak=   -3.190 closest distance to " OG1 THR A 294 " =    2.931
peak=   -3.186 closest distance to " O   HOH Z 366 " =    1.417
peak=   -3.179 closest distance to " CG  ASP A 162 " =    1.353
peak=   -3.178 closest distance to " O   HOH Z  29 " =    1.252
peak=   -3.176 closest distance to " O   ALA A 158 " =    1.062
peak=   -3.172 closest distance to " CG1 VAL A 112 " =    2.321
peak=   -3.171 closest distance to " SG  CYS A 254 " =    2.289
peak=   -3.169 closest distance to " CA  ALA A   8 " =    1.121
peak=   -3.169 closest distance to " O   HOH Z 407 " =    1.154
peak=   -3.166 closest distance to " O   GLY A 229 " =    1.722
peak=   -3.165 closest distance to " O   HOH Z  60 " =    1.559
peak=   -3.158 closest distance to " O   LEU A 143 " =    1.741
peak=   -3.152 closest distance to " O   HOH Z 150 " =    2.814
peak=   -3.151 closest distance to " O   HOH Z  12 " =    2.791
peak=   -3.149 closest distance to " CZ  TYR A 172 " =    1.419
peak=   -3.146 closest distance to " O   HOH Z 191 " =    5.098
peak=   -3.139 closest distance to " CB  ALA A  64 " =    2.387
peak=   -3.139 closest distance to " O   HOH Z 424 " =    3.381
peak=   -3.138 closest distance to " O   HOH Z 117 " =    1.561
peak=   -3.135 closest distance to " N   GLY A 133 " =    2.025
peak=   -3.134 closest distance to " O   HOH Z 158 " =    1.614
peak=   -3.130 closest distance to " CG  GLN A  73 " =    1.684
peak=   -3.129 closest distance to " O   HOH Z  59 " =    1.170
peak=   -3.127 closest distance to " O   HOH Z  48 " =    2.058
peak=   -3.125 closest distance to " CE1 PHE A 130 " =    1.670
peak=   -3.123 closest distance to " O   HOH Z 120 " =    0.813
peak=   -3.117 closest distance to " O   HOH Z 234 " =    4.505
peak=   -3.114 closest distance to " CA  GLY A 203 " =    2.859
peak=   -3.107 closest distance to " SD  MET A  40 " =    2.739
peak=   -3.106 closest distance to " O   HOH Z 239 " =    1.362
peak=   -3.105 closest distance to " NH2AARG A 275 " =    4.513
peak=   -3.103 closest distance to " NE2 GLN A  58 " =    3.265
peak=   -3.100 closest distance to " O   HOH Z 219 " =    4.877
peak=   -3.099 closest distance to " O   HOH Z   7 " =    1.212
peak=   -3.097 closest distance to " OG1 THR A 157 " =    1.511
peak=   -3.096 closest distance to " O   HOH Z 423 " =    3.282
peak=   -3.095 closest distance to " NH2 ARG A  36 " =    1.213
peak=   -3.089 closest distance to " O   ILE A 234 " =    1.129
peak=   -3.088 closest distance to " O   ALA A  34 " =    2.548
peak=   -3.088 closest distance to " O   PRO A 198 " =    1.380
peak=   -3.088 closest distance to " N   ALA A 244 " =    1.091
peak=   -3.088 closest distance to " C   THR A 279 " =    1.253
peak=   -3.085 closest distance to " CE2 TYR A 214 " =    1.865
peak=   -3.083 closest distance to " O   HOH Z 424 " =    1.065
peak=   -3.081 closest distance to " NH1 ARG A 195 " =    3.093
peak=   -3.081 closest distance to " O   HOH Z  30 " =    1.448
peak=   -3.079 closest distance to " O   HOH Z 208 " =    1.377
peak=   -3.077 closest distance to " N   GLN A  58 " =    1.934
peak=   -3.076 closest distance to " NE2 GLN A 223 " =    1.286
peak=   -3.066 closest distance to " O   HOH Z 146 " =    1.121
peak=   -3.065 closest distance to " CG  TYR A 169 " =    2.115
peak=   -3.064 closest distance to " O   HOH Z 174 " =    4.769
peak=   -3.060 closest distance to " O   VAL A 174 " =    2.016
peak=   -3.058 closest distance to " C   LEU A 101 " =    0.833
peak=   -3.050 closest distance to " OD1 ASN A  69 " =    1.567
peak=   -3.043 closest distance to " CZ  TYR A  30 " =    1.300
peak=   -3.043 closest distance to " CG  ASP A 231 " =    0.970

================= 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    :  0.5135 0.5101   6.309869e+00   6.298742e+00
   1_bss:  0.5076 0.5015   6.305893e+00   6.294509e+00
   1_xyz:  0.4561 0.4712   6.257511e+00   6.271634e+00
   1_adp:  0.4183 0.4677   6.047436e+00   6.104872e+00
   1_occ:  0.4179 0.4668   6.046270e+00   6.104820e+00
   2_bss:  0.4163 0.4631   6.047120e+00   6.104014e+00
   2_xyz:  0.3686 0.4348   6.140187e+00   6.229685e+00
   2_adp:  0.3591 0.4275   6.129800e+00   6.223541e+00
   2_occ:  0.3591 0.4279   6.129739e+00   6.223766e+00
   3_bss:  0.3587 0.4276   6.130451e+00   6.224111e+00
   3_xyz:  0.3089 0.3853   6.022260e+00   6.154066e+00
   3_adp:  0.2921 0.3719   5.986863e+00   6.132076e+00
   3_occ:  0.2920 0.3716   5.986298e+00   6.131601e+00
   4_bss:  0.2918 0.3702   5.985350e+00   6.129094e+00
   4_xyz:  0.2433 0.3109   5.822603e+00   5.995082e+00
   4_adp:  0.2228 0.2957   5.767186e+00   5.963360e+00
   4_occ:  0.2226 0.2957   5.766705e+00   5.962898e+00
   5_bss:  0.2229 0.2962   5.767321e+00   5.963300e+00
   5_xyz:  0.1757 0.2441   5.554502e+00   5.785984e+00
   5_adp:  0.1573 0.2165   5.445282e+00   5.674218e+00
   5_occ:  0.1571 0.2165   5.445288e+00   5.674317e+00
   5_bss:  0.1577 0.2166   5.447883e+00   5.674635e+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:  0.340  20.001   5.767  11.008   7.327   0.000   0.000   0.000
   1_xyz:  0.340  20.001   5.767  11.008   7.327   0.000   0.000   0.000
   1_adp:  0.340  20.001   5.767  11.008   7.327   0.000   0.000   0.000
   1_occ:  0.340  20.001   5.767  11.008   7.327   0.000   0.000   0.000
   2_bss:  0.320  30.762   2.387   6.266   4.279   0.000   0.000   0.000
   2_xyz:  0.320  30.762   2.387   6.266   4.279   0.000   0.000   0.000
   2_adp:  0.320  30.762   2.387   6.266   4.279   0.000   0.000   0.000
   2_occ:  0.320  30.762   2.387   6.266   4.279   0.000   0.000   0.000
   3_bss:  0.294  30.762   1.075   4.129   2.405   0.000   0.000   0.000
   3_xyz:  0.294  30.762   1.075   4.129   2.405   0.000   0.000   0.000
   3_adp:  0.294  30.762   1.075   4.129   2.405   0.000   0.000   0.000
   3_occ:  0.294  30.762   1.075   4.129   2.405   0.000   0.000   0.000
   4_bss:  0.299  30.762   0.318   3.352   1.429   0.000   0.000   0.000
   4_xyz:  0.299  30.762   0.318   3.352   1.429   0.000   0.000   0.000
   4_adp:  0.299  30.762   0.318   3.352   1.429   0.000   0.000   0.000
   4_occ:  0.299  30.762   0.318   3.352   1.429   0.000   0.000   0.000
   5_bss:  0.314  48.039   0.031   2.271   1.060   0.000   0.000   0.000
   5_xyz:  0.314  48.039   0.031   2.271   1.060   0.000   0.000   0.000
   5_adp:  0.314  48.039   0.031   2.271   1.060   0.000   0.000   0.000
   5_occ:  0.314  48.039   0.031   2.271   1.060   0.000   0.000   0.000
   5_bss:  0.331  55.639  -0.957   0.832   0.126   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.540 0.3085  0.3660    83645.897
   1_bss:  66.550 0.3070  0.4502    81774.751
   1_xyz:  61.298 0.3744  0.5412    71321.351
   1_adp:  59.714 0.3946  0.6489    68987.029
   1_occ:  59.434 0.3983  0.6545    68637.839
   2_bss:  59.061 0.4030  0.5912    67941.895
   2_xyz:  52.096 0.4923  0.7287    57369.108
   2_adp:  50.678 0.5106  0.7729    55721.030
   2_occ:  50.722 0.5100  0.7715    55759.566
   3_bss:  50.569 0.5119  0.7294    55528.406
   3_xyz:  43.258 0.6022  0.8498    42503.806
   3_adp:  40.862 0.6316  0.8649    39219.741
   3_occ:  40.828 0.6320  0.8651    39143.755
   4_bss:  40.707 0.6334  0.8408    38821.073
   4_xyz:  32.873 0.7246  0.9376    26293.347
   4_adp:  31.174 0.7441  0.9328    24269.446
   4_occ:  31.156 0.7443  0.9329    24240.507
   5_bss:  31.100 0.7450  0.9161    24215.375
   5_xyz:  24.589 0.8143  0.9744    15330.741
   5_adp:  20.976 0.8518  0.9867    11953.853
   5_occ:  20.982 0.8517  0.9868    11975.993
   5_bss:  20.975 0.8518  0.9708    11985.592
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3534e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3534e+01
   1_xyz:   1.764  0.013  0.107 18.505  0.007  4.118   1.5520e-01
   1_adp:   1.764  0.013  0.107 18.505  0.007  4.118   1.5520e-01
   1_occ:   1.764  0.013  0.107 18.505  0.007  4.118   1.5520e-01
   2_bss:   1.764  0.013  0.107 18.505  0.007  4.118   1.5520e-01
   2_xyz:   1.245  0.008  0.080 16.873  0.005  4.105   9.5591e-02
   2_adp:   1.245  0.008  0.080 16.873  0.005  4.105   9.5591e-02
   2_occ:   1.245  0.008  0.080 16.873  0.005  4.105   9.5591e-02
   3_bss:   1.245  0.008  0.080 16.873  0.005  4.105   9.5591e-02
   3_xyz:   1.200  0.010  0.086 15.931  0.005  4.123   9.7870e-02
   3_adp:   1.200  0.010  0.086 15.931  0.005  4.123   9.7870e-02
   3_occ:   1.200  0.010  0.086 15.931  0.005  4.123   9.7870e-02
   4_bss:   1.200  0.010  0.086 15.931  0.005  4.123   9.7870e-02
   4_xyz:   1.129  0.008  0.075 15.785  0.004  4.113   7.6650e-02
   4_adp:   1.129  0.008  0.075 15.785  0.004  4.113   7.6650e-02
   4_occ:   1.129  0.008  0.075 15.785  0.004  4.113   7.6650e-02
   5_bss:   1.129  0.008  0.075 15.785  0.004  4.113   7.6650e-02
   5_xyz:   1.214  0.010  0.087 15.600  0.005  4.109   8.7421e-02
   5_adp:   1.214  0.010  0.087 15.600  0.005  4.109   8.7421e-02
   5_occ:   1.214  0.010  0.087 15.600  0.005  4.109   8.7421e-02
   5_bss:   1.214  0.010  0.087 15.600  0.005  4.109   8.7421e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.621   6.9352e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.621   6.9352e+00
   1_xyz:  15.066  0.164  0.482 87.592  0.049  2.130   1.0202e-01
   1_adp:  15.066  0.164  0.482 87.592  0.049  2.130   1.0202e-01
   1_occ:  15.066  0.164  0.482 87.592  0.049  2.130   1.0202e-01
   2_bss:  15.066  0.164  0.482 87.592  0.049  2.130   1.0202e-01
   2_xyz:   7.766  0.093  0.253 85.323  0.048  2.009   6.9821e-02
   2_adp:   7.766  0.093  0.253 85.323  0.048  2.009   6.9821e-02
   2_occ:   7.766  0.093  0.253 85.323  0.048  2.009   6.9821e-02
   3_bss:   7.766  0.093  0.253 85.323  0.048  2.009   6.9821e-02
   3_xyz:   7.738  0.097  0.321 80.363  0.029  2.239   2.1672e-01
   3_adp:   7.738  0.097  0.321 80.363  0.029  2.239   2.1672e-01
   3_occ:   7.738  0.097  0.321 80.363  0.029  2.239   2.1672e-01
   4_bss:   7.738  0.097  0.321 80.363  0.029  2.239   2.1672e-01
   4_xyz:   6.520  0.048  0.273 86.047  0.033  2.117   7.9226e-02
   4_adp:   6.520  0.048  0.273 86.047  0.033  2.117   7.9226e-02
   4_occ:   6.520  0.048  0.273 86.047  0.033  2.117   7.9226e-02
   5_bss:   6.520  0.048  0.273 86.047  0.033  2.117   7.9226e-02
   5_xyz:   8.208  0.072  0.527 86.623  0.039  2.195   7.5065e-02
   5_adp:   8.208  0.072  0.527 86.623  0.039  2.195   7.5065e-02
   5_occ:   8.208  0.072  0.527 86.623  0.039  2.195   7.5065e-02
   5_bss:   8.208  0.072  0.527 86.623  0.039  2.195   7.5065e-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:  93.66   0.00  17.33  79.21   0.00  15.77  93.66   0.00  25.82
   1_occ:  93.66   0.00  17.33  79.21   0.00  15.77  93.66   0.00  25.82
   2_bss:  93.66   0.00  17.33  79.21   0.00  15.77  93.66   0.00  25.82
   2_xyz:  93.66   0.00  17.33  79.21   0.00  15.77  93.66   0.00  25.82
   2_adp:  92.72   0.00  17.12  81.74   0.00  15.37  92.72   0.00  26.63
   2_occ:  92.72   0.00  17.12  81.74   0.00  15.37  92.72   0.00  26.63
   3_bss:  92.72   0.00  17.12  81.74   0.00  15.37  92.72   0.00  26.63
   3_xyz:  92.72   0.00  17.12  81.74   0.00  15.37  92.72   0.00  26.63
   3_adp:  88.53   0.00  16.68  80.20   0.00  14.09  88.53   1.89  30.79
   3_occ:  88.53   0.00  16.68  80.20   0.00  14.09  88.53   1.89  30.79
   4_bss:  88.53   0.00  16.68  80.20   0.00  14.09  88.53   1.89  30.79
   4_xyz:  88.53   0.00  16.68  80.20   0.00  14.09  88.53   1.89  30.79
   4_adp: 110.03   0.00  18.22 110.03   0.00  13.85 108.29   0.91  42.01
   4_occ: 110.03   0.00  18.22 110.03   0.00  13.85 108.29   0.91  42.01
   5_bss: 110.03   0.00  18.22 110.03   0.00  13.85 108.29   0.91  42.01
   5_xyz: 110.03   0.00  18.22 110.03   0.00  13.85 108.29   0.91  42.01
   5_adp: 113.69   0.00  16.87 113.69   0.00  11.88 103.82   3.93  44.04
   5_occ: 113.69   0.00  16.87 113.69   0.00  11.88 103.82   3.93  44.04
   5_bss: 114.32   0.63  17.50 114.32   0.63  12.52 104.45   4.57  44.67
------------------------------------------------------------------------
 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:    1.237    0.021    0.411
   1_adp:    1.237    0.021    0.411
   1_occ:    1.237    0.021    0.411
   2_bss:    1.237    0.021    0.411
   2_xyz:    2.198    0.058    0.555
   2_adp:    2.198    0.058    0.555
   2_occ:    2.198    0.058    0.555
   3_bss:    2.198    0.058    0.555
   3_xyz:    1.723    0.044    0.681
   3_adp:    1.723    0.044    0.681
   3_occ:    1.723    0.044    0.681
   4_bss:    1.723    0.044    0.681
   4_xyz:    1.968    0.075    0.817
   4_adp:    1.968    0.075    0.817
   4_occ:    1.968    0.075    0.817
   5_bss:    1.968    0.075    0.817
   5_xyz:    2.053    0.101    0.921
   5_adp:    2.053    0.101    0.921
   5_occ:    2.053    0.101    0.921
   5_bss:    2.053    0.101    0.921
------------------------------------------------------------------------

CPU time actual refinement: 367.99


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/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_474/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_474/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 367.84 
  Macro-tasks:
    bulk solvent and scale       = 42.93  
    individual site refinement   = 165.42 
    weights calculation          = 31.91  
    collect and process          = 6.17   
    model show statistics        = 0.08   
    TOTAL for macro-tasks        = 246.51 
  Micro-tasks:
    mask                            = 2.83   
    f_calc                          = 121.06 
    alpha_beta                      = 8.52   
    target                          = 1.18   
    gradients_wrt_atomic_parameters = 127.12 
    fmodel                         = 7.49   
    r_factors                      = 0.23   
    phase_errors                   = 10.00  
    foms                           = 0.19   
    TOTAL for micro-tasks          = 278.62 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.078 micro seconds
Total CPU time: 6.35 minutes
from_scatterers_fft:    658 calls, 120.53 s
gradients_fft:          602 calls, 115.23 s

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

# Date 2008-01-16 Time 01:40:14 PST -0800 (1200476414.62 s)
Start R-work = 0.5135, R-free = 0.5101 (no bulk solvent and anisotropic scale)
Final R-work = 0.1731, R-free = 0.2322 (no bulk solvent and anisotropic scale)

Start R-work = 0.5076, R-free = 0.5015
Final R-work = 0.1577, R-free = 0.2166