# Date 2008-01-16 Time 03:25:41 PST -0800 (1200482741.47 s)
#phil __OFF__

Command line arguments: "../1231.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 23345
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1231

-------------------------------------------------------------------------------
  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: (72.0062, 45.9914, 88.5498, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.40, per 1000 atoms: 1.20


================================== 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: (72.0062, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3688 1.96465
Completeness in resolution range: 0.908665
Completeness with d_max=infinity: 0.906143

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3688
                             d_min =   1.9647

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: (72.0062, 45.9914, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3688 1.96465
Completeness in resolution range: 0.908665
Completeness with d_max=infinity: 0.906143

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3693 -  4.2065 [2261/2288]  2035   226  10.0%
  bin  2:  4.2065 -  3.3502 [2181/2201]  1969   212   9.7%
  bin  3:  3.3502 -  2.9300 [2142/2161]  1919   223  10.4%
  bin  4:  2.9300 -  2.6637 [2126/2156]  1910   216  10.2%
  bin  5:  2.6637 -  2.4736 [2132/2151]  1914   218  10.2%
  bin  6:  2.4736 -  2.3283 [2090/2115]  1887   203   9.7%
  bin  7:  2.3283 -  2.2120 [2115/2143]  1899   216  10.2%
  bin  8:  2.2120 -  2.1160 [2074/2110]  1870   204   9.8%
  bin  9:  2.1160 -  2.0347 [1950/2115]  1766   184   9.4%
  bin 10:  2.0347 -  1.9646 [ 518/2118]   461    57  11.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 31
        2.42 -     3.04: 2205
        3.04 -     3.66: 4651
        3.66 -     4.28: 8924
        4.28 -     4.90: 12178
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.972 3.040 -x,y-1/2,-z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  2.019 3.120 x,y-1,z
  ... (remaining 27984 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_1231/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/model_refine_001.geo

CPU time processing inputs: 9.29


============================ 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 = 72.00625 45.9914 88.54975 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5284   r_free= 0.5220   ksol= 0.00   Bsol= 0.00   scale= 0.745    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.322567                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3693 -  4.6930 0.99   1472  165 0.4559 0.4459      6.6987      6.7078|
|  2:  4.6930 -  3.7427 0.99   1417  155 0.4888 0.4922      6.9115      6.9338|
|  3:  3.7427 -  3.2748 0.99   1377  153 0.5131 0.4639       6.721      6.6944|
|  4:  3.2748 -  2.9777 0.99   1397  154 0.5389 0.5294      6.5623      6.5374|
|  5:  2.9777 -  2.7656 0.99   1349  156 0.5485 0.5395      6.3857      6.3965|
|  6:  2.7656 -  2.6034 0.99   1374  150 0.5554 0.5341      6.2998      6.2281|
|  7:  2.6034 -  2.4736 0.99   1361  162 0.5689 0.5086      6.2467      6.1841|
|  8:  2.4736 -  2.3663 0.98   1350  140 0.5651 0.6017      6.1744      6.2122|
|  9:  2.3663 -  2.2755 0.98   1348  154 0.5511 0.5571      6.1395       6.171|
| 10:  2.2755 -  2.1972 1.00   1344  149 0.5444 0.5686      6.0742       6.067|
| 11:  2.1972 -  2.1287 0.98   1351  148 0.5271 0.5432      6.0158      6.0351|
| 12:  2.1287 -  2.0680 0.98   1348  145 0.5640 0.5629      5.9317      5.9268|
| 13:  2.0680 -  2.0137 0.70    928  109 0.5452 0.4761      5.8906        5.79|
| 14:  2.0137 -  1.9646 0.15    214   19 0.5449 0.4454      5.8565      5.9832|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3693 -  4.6930  1472   165  0.62  40.77   0.75     0.68      98827.35|
|  2:  4.6930 -  3.7427  1417   155  0.60  44.04   0.81     0.68     154394.81|
|  3:  3.7427 -  3.2748  1377   153  0.43  57.09   0.78     0.57     164241.44|
|  4:  3.2748 -  2.9777  1397   154  0.32  66.19   0.72     0.42     144641.75|
|  5:  2.9777 -  2.7656  1349   156  0.25  71.58   0.68     0.32     106921.36|
|  6:  2.7656 -  2.6034  1374   150  0.22  73.26   0.68     0.28      89324.40|
|  7:  2.6034 -  2.4736  1361   162  0.19  75.69   0.69     0.24      77806.22|
|  8:  2.4736 -  2.3663  1350   140  0.13  80.20   0.69     0.16      70825.32|
|  9:  2.3663 -  2.2755  1348   154  0.06  85.28   0.70     0.08      68120.17|
| 10:  2.2755 -  2.1972  1344   149  0.04  87.26   0.72     0.05      61277.61|
| 11:  2.1972 -  2.1287  1351   148  0.08  84.04   0.74     0.10      58291.79|
| 12:  2.1287 -  2.0680  1348   145  0.16  78.20   0.68     0.22      48949.54|
| 13:  2.0680 -  2.0137   928   109  0.25  71.74   0.70     0.32      40505.97|
| 14:  2.0137 -  1.9646   214    19  0.34  64.90   0.76     0.38      29845.85|
|alpha:            min =        0.05 max =            0.68 mean =         0.32|
|beta:             min =    29845.85 max =       164241.44 mean =     92107.16|
|figures of merit: min =        0.00 max =            1.00 mean =         0.26|
|phase err.(work): min =        0.00 max =           90.00 mean =        69.97|
|phase err.(test): min =        0.00 max =           90.00 mean =        69.95|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 33.372592             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.804   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.893543              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.719   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       31 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      168 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      690 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1499 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2622 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3891 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5016 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6474 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7608 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.224 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       1.963 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5310   r_free= 0.5269   ksol= 0.00   Bsol= 0.00   scale= 0.719    |
|                                                                             |
| 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:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.322970                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5220   r_free= 0.5146   ksol= 0.32   Bsol= 20.00   scale= 0.908   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.11,6.26,9.06,0.00,0.00,0.00); trace/3= 7.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.321602                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 27.881636             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.306   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.464950              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.444   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5220      final r-factor (work) = 0.4735          |
| start r-factor (free) = 0.5146      final r-factor (free) = 0.4943          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 142.2808 = 27.88 * 0.50 * 6.3165 + 1.00 * 54.2241                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 87.7819 = 27.88 * 0.50 * 6.2840 + 1.00 * 0.1778                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4735      final r-factor (work) = 0.4378          |
| start r-factor (free) = 0.4943      final r-factor (free) = 0.4982          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.5042 = 2.46 * 1.00 * 6.2840 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.4271 = 2.46 * 1.00 * 6.2483 + 1.00 * 0.0255                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.90  19.83    None  None   None       |
|    all(noH): 2823   0      0.00    109.90  19.83    None  None   None       |
|    Sol.    : 438    0      0.00    109.90  26.09    None  None   None       |
|    Mac.    : 2385   0      0.00    86.74   18.68    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.990:  917   |   5:    54.951 -  65.941:   51        |
|      1:    10.990 -  21.980:  900   |   6:    65.941 -  76.932:   22        |
|      2:    21.980 -  32.971:  516   |   7:    76.932 -  87.922:   11        |
|      3:    32.971 -  43.961:  265   |   8:    87.922 -  98.912:    3        |
|      4:    43.961 -  54.951:  137   |   9:    98.912 - 109.902:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4378 r_free = 0.4982             target_work(ml) = 6.248         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4373 r_free = 0.4971             target_work(ml) = 6.247         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4373   r_free= 0.4971   ksol= 0.32   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.11,6.26,9.06,0.00,0.00,0.00); trace/3= 7.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.247177                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4357   r_free= 0.4969   ksol= 0.35   Bsol= 70.62   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.36,2.54,4.69,0.00,0.00,0.00); trace/3= 3.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.249276                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.121632             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.835  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.930972              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 117.529  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4357      final r-factor (work) = 0.3883          |
| start r-factor (free) = 0.4969      final r-factor (free) = 0.4616          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.8973 = 19.12 * 0.50 * 6.2463 + 1.00 * 0.1778                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.4960 = 19.12 * 0.50 * 6.2110 + 1.00 * 0.1141                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3883      final r-factor (work) = 0.3724          |
| start r-factor (free) = 0.4616      final r-factor (free) = 0.4517          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8076 = 0.93 * 1.00 * 6.2110 + 1.00 * 0.0253                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7519 = 0.93 * 1.00 * 6.1614 + 1.00 * 0.0157                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.94  19.15    None  None   None       |
|    all(noH): 2823   0      0.00    101.94  19.15    None  None   None       |
|    Sol.    : 438    0      0.00    101.94  28.54    None  None   None       |
|    Mac.    : 2385   0      0.00    81.09   17.43    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.194:  839   |   5:    50.971 -  61.165:   45        |
|      1:    10.194 -  20.388:  883   |   6:    61.165 -  71.359:   13        |
|      2:    20.388 -  30.582:  596   |   7:    71.359 -  81.553:    8        |
|      3:    30.582 -  40.777:  296   |   8:    81.553 -  91.747:    2        |
|      4:    40.777 -  50.971:  140   |   9:    91.747 - 101.941:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3724 r_free = 0.4517             target_work(ml) = 6.152         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3722 r_free = 0.4519             target_work(ml) = 6.151         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3722   r_free= 0.4519   ksol= 0.35   Bsol= 70.62   scale= 1.057   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.36,2.54,4.69,0.00,0.00,0.00); trace/3= 3.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.150985                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3723   r_free= 0.4513   ksol= 0.35   Bsol= 70.62   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.64,0.96,3.46,0.00,0.00,0.00); trace/3= 2.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.150523                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.327416             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.474  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.224455              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.763  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3723      final r-factor (work) = 0.3057          |
| start r-factor (free) = 0.4513      final r-factor (free) = 0.3807          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 56.5734 = 18.33 * 0.50 * 6.1612 + 1.00 * 0.1142                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 55.9310 = 18.33 * 0.50 * 6.0890 + 1.00 * 0.1332                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3057      final r-factor (work) = 0.2692          |
| start r-factor (free) = 0.3807      final r-factor (free) = 0.3642          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.5618 = 2.22 * 1.00 * 6.0890 + 1.00 * 0.0171                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.2677 = 2.22 * 1.00 * 5.9533 + 1.00 * 0.0249                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.59  19.80    None  None   None       |
|    all(noH): 2823   0      0.00    107.59  19.80    None  None   None       |
|    Sol.    : 438    0      0.00    107.59  40.99    None  None   None       |
|    Mac.    : 2385   0      0.00    100.89  15.90    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.759: 1062   |   5:    53.794 -  64.553:   81        |
|      1:    10.759 -  21.518:  794   |   6:    64.553 -  75.312:   39        |
|      2:    21.518 -  32.276:  414   |   7:    75.312 -  86.070:   26        |
|      3:    32.276 -  43.035:  255   |   8:    86.070 -  96.829:   12        |
|      4:    43.035 -  53.794:  137   |   9:    96.829 - 107.588:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2692 r_free = 0.3642             target_work(ml) = 5.935         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2691 r_free = 0.3639             target_work(ml) = 5.934         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2691   r_free= 0.3639   ksol= 0.35   Bsol= 70.62   scale= 1.046   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.64,0.96,3.46,0.00,0.00,0.00); trace/3= 2.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.934107                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2689   r_free= 0.3631   ksol= 0.34   Bsol= 70.62   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.03,0.23,2.41,0.00,0.00,0.00); trace/3= 1.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.932447                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.017200              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.269   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.882092              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.146  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2689      final r-factor (work) = 0.2285          |
| start r-factor (free) = 0.3631      final r-factor (free) = 0.3114          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.0192 = 7.02 * 0.50 * 5.9528 + 1.00 * 0.1332                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.7117 = 7.02 * 0.50 * 5.8796 + 1.00 * 0.0825                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2285      final r-factor (work) = 0.2109          |
| start r-factor (free) = 0.3114      final r-factor (free) = 0.2863          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2113 = 0.88 * 1.00 * 5.8796 + 1.00 * 0.0249                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1053 = 0.88 * 1.00 * 5.7677 + 1.00 * 0.0177                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.63  18.34    None  None   None       |
|    all(noH): 2823   0      0.00    105.63  18.34    None  None   None       |
|    Sol.    : 438    0      0.00    105.63  43.93    None  None   None       |
|    Mac.    : 2385   0      0.00    102.00  13.64    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.563: 1232   |   5:    52.813 -  63.376:   82        |
|      1:    10.563 -  21.125:  803   |   6:    63.376 -  73.939:   46        |
|      2:    21.125 -  31.688:  298   |   7:    73.939 -  84.501:   27        |
|      3:    31.688 -  42.251:  177   |   8:    84.501 -  95.064:   11        |
|      4:    42.251 -  52.813:  143   |   9:    95.064 - 105.627:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2109 r_free = 0.2863             target_work(ml) = 5.722         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2107 r_free = 0.2863             target_work(ml) = 5.722         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2107   r_free= 0.2863   ksol= 0.34   Bsol= 70.62   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.03,0.23,2.41,0.00,0.00,0.00); trace/3= 1.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.721518                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2109   r_free= 0.2860   ksol= 0.34   Bsol= 77.80   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,-0.62,1.86,-0.00,0.00,0.00); trace/3= 0.53                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.721004                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.624945              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.547   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.187757              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.763  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2109      final r-factor (work) = 0.1787          |
| start r-factor (free) = 0.2860      final r-factor (free) = 0.2454          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.4220 = 4.62 * 0.50 * 5.7684 + 1.00 * 0.0827                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.1613 = 4.62 * 0.50 * 5.6584 + 1.00 * 0.0763                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1787      final r-factor (work) = 0.1650          |
| start r-factor (free) = 0.2454      final r-factor (free) = 0.2313          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.3968 = 2.19 * 1.00 * 5.6584 + 1.00 * 0.0175                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.1436 = 2.19 * 1.00 * 5.5420 + 1.00 * 0.0191                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.10  18.48    None  None   None       |
|    all(noH): 2823   0      0.00    112.10  18.48    None  None   None       |
|    Sol.    : 438    0      3.74    108.65  50.40    None  None   None       |
|    Mac.    : 2385   0      0.00    112.10  12.62    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 -  11.210: 1431   |   5:    56.052 -  67.262:   97        |
|      1:    11.210 -  22.421:  751   |   6:    67.262 -  78.472:   62        |
|      2:    22.421 -  33.631:  206   |   7:    78.472 -  89.683:   40        |
|      3:    33.631 -  44.841:  108   |   8:    89.683 - 100.893:   22        |
|      4:    44.841 -  56.052:  102   |   9:   100.893 - 112.103:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1650 r_free = 0.2313             target_work(ml) = 5.510         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1649 r_free = 0.2312             target_work(ml) = 5.509         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1649   r_free= 0.2312   ksol= 0.34   Bsol= 77.80   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,-0.62,1.86,-0.00,0.00,0.00); trace/3= 0.53                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.509421                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3693 -  4.6930 0.99   1472  165 0.1089 0.1548      5.5227       5.741|
|  2:  4.6930 -  3.7427 0.99   1417  155 0.1070 0.1646      5.6695      5.9925|
|  3:  3.7427 -  3.2748 0.99   1377  153 0.1558 0.2201       5.803       6.115|
|  4:  3.2748 -  2.9777 0.99   1397  154 0.1880 0.2464      5.8049      5.9871|
|  5:  2.9777 -  2.7656 0.99   1349  156 0.1910 0.2508      5.6858      5.8879|
|  6:  2.7656 -  2.6034 0.99   1374  150 0.1969 0.2954      5.6033      5.8348|
|  7:  2.6034 -  2.4736 0.99   1361  162 0.1913 0.2340      5.5018      5.6639|
|  8:  2.4736 -  2.3663 0.98   1350  140 0.1896 0.2639      5.4673      5.7038|
|  9:  2.3663 -  2.2755 0.98   1348  154 0.1748 0.2702      5.3761      5.6809|
| 10:  2.2755 -  2.1972 1.00   1344  149 0.1828 0.2505       5.363      5.5449|
| 11:  2.1972 -  2.1287 0.98   1351  148 0.1747 0.2643      5.3046        5.65|
| 12:  2.1287 -  2.0680 0.98   1348  145 0.1958 0.2906      5.2906      5.5285|
| 13:  2.0680 -  2.0137 0.70    928  109 0.1758 0.2183      5.1772      5.2951|
| 14:  2.0137 -  1.9646 0.15    214   19 0.1532 0.2527       5.012      5.5553|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3693 -  4.6930  1472   165  0.92  11.82   0.96     0.93      10403.74|
|  2:  4.6930 -  3.7427  1417   155  0.92  12.18   1.03     1.01      15806.33|
|  3:  3.7427 -  3.2748  1377   153  0.88  18.45   1.06     1.06      21503.96|
|  4:  3.2748 -  2.9777  1397   154  0.83  23.42   1.04     0.99      23263.43|
|  5:  2.9777 -  2.7656  1349   156  0.81  25.47   1.02     0.99      19673.68|
|  6:  2.7656 -  2.6034  1374   150  0.79  27.65   0.99     0.91      16973.91|
|  7:  2.6034 -  2.4736  1361   162  0.82  24.84   1.01     0.94      12932.99|
|  8:  2.4736 -  2.3663  1350   140  0.81  25.46   1.01     0.95      12633.76|
|  9:  2.3663 -  2.2755  1348   154  0.81  25.11   1.00     0.91      10556.84|
| 10:  2.2755 -  2.1972  1344   149  0.80  26.65   1.02     0.97      10963.52|
| 11:  2.1972 -  2.1287  1351   148  0.81  26.10   1.01     0.93      10046.04|
| 12:  2.1287 -  2.0680  1348   145  0.78  28.26   1.00     0.96       9895.78|
| 13:  2.0680 -  2.0137   928   109  0.80  27.12   1.00     0.95       8089.98|
| 14:  2.0137 -  1.9646   214    19  0.85  21.65   0.98     0.94       5580.07|
|alpha:            min =        0.91 max =            1.06 mean =         0.96|
|beta:             min =     5580.07 max =        23263.43 mean =     14119.12|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.98 mean =        23.04|
|phase err.(test): min =        0.00 max =           88.81 mean =        21.90|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1653   r_free= 0.2314   ksol= 0.33   Bsol= 80.23   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.19,-1.13,1.31,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.508920                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1653   r_free= 0.2314   ksol= 0.33   Bsol= 80.23   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.19,-1.13,1.31,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.508920                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3693 -  4.6930 0.99   1472  165 0.1099 0.1523      5.5168      5.7354|
|  2:  4.6930 -  3.7427 0.99   1417  155 0.1073 0.1647      5.6702       5.998|
|  3:  3.7427 -  3.2748 0.99   1377  153 0.1559 0.2197      5.8044      6.1134|
|  4:  3.2748 -  2.9777 0.99   1397  154 0.1880 0.2464      5.8051      5.9867|
|  5:  2.9777 -  2.7656 0.99   1349  156 0.1910 0.2511      5.6856      5.8883|
|  6:  2.7656 -  2.6034 0.99   1374  150 0.1969 0.2947      5.6027       5.834|
|  7:  2.6034 -  2.4736 0.99   1361  162 0.1912 0.2343      5.5013       5.664|
|  8:  2.4736 -  2.3663 0.98   1350  140 0.1896 0.2639       5.467      5.7039|
|  9:  2.3663 -  2.2755 0.98   1348  154 0.1747 0.2701      5.3757      5.6803|
| 10:  2.2755 -  2.1972 1.00   1344  149 0.1828 0.2504      5.3629      5.5451|
| 11:  2.1972 -  2.1287 0.98   1351  148 0.1747 0.2642      5.3042      5.6495|
| 12:  2.1287 -  2.0680 0.98   1348  145 0.1958 0.2907      5.2906      5.5289|
| 13:  2.0680 -  2.0137 0.70    928  109 0.1758 0.2183      5.1772      5.2951|
| 14:  2.0137 -  1.9646 0.15    214   19 0.1533 0.2524      5.0118      5.5541|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.3693 -  4.6930  1472   165  0.92  11.71   0.95     0.93      10258.69|
|  2:  4.6930 -  3.7427  1417   155  0.92  12.11   1.03     1.01      15726.28|
|  3:  3.7427 -  3.2748  1377   153  0.88  18.44   1.05     1.05      21519.77|
|  4:  3.2748 -  2.9777  1397   154  0.83  23.42   1.03     0.99      23249.13|
|  5:  2.9777 -  2.7656  1349   156  0.81  25.46   1.01     0.98      19653.40|
|  6:  2.7656 -  2.6034  1374   150  0.79  27.62   0.98     0.90      16944.02|
|  7:  2.6034 -  2.4736  1361   162  0.82  24.83   1.00     0.93      12925.87|
|  8:  2.4736 -  2.3663  1350   140  0.81  25.45   1.00     0.94      12632.00|
|  9:  2.3663 -  2.2755  1348   154  0.81  25.11   0.98     0.90      10557.86|
| 10:  2.2755 -  2.1972  1344   149  0.80  26.64   1.01     0.96      10959.43|
| 11:  2.1972 -  2.1287  1351   148  0.81  26.08   0.99     0.91      10040.38|
| 12:  2.1287 -  2.0680  1348   145  0.78  28.24   0.98     0.95       9891.12|
| 13:  2.0680 -  2.0137   928   109  0.80  27.11   0.98     0.93       8087.99|
| 14:  2.0137 -  1.9646   214    19  0.85  21.63   0.96     0.93       5575.42|
|alpha:            min =        0.90 max =            1.05 mean =         0.95|
|beta:             min =     5575.42 max =        23249.13 mean =     14094.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.96 mean =        23.01|
|phase err.(test): min =        0.00 max =           89.77 mean =        21.85|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.135)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.23    112.34  18.71    None  None   None       |
|    all(noH): 2823   0      0.23    112.34  18.71    None  None   None       |
|    Sol.    : 438    0      3.98    108.88  50.63    None  None   None       |
|    Mac.    : 2385   0      0.23    112.34  12.85    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:     0.234 -  11.444: 1431   |   5:    56.286 -  67.496:   97        |
|      1:    11.444 -  22.655:  751   |   6:    67.496 -  78.706:   62        |
|      2:    22.655 -  33.865:  206   |   7:    78.706 -  89.917:   40        |
|      3:    33.865 -  45.075:  108   |   8:    89.917 - 101.127:   22        |
|      4:    45.075 -  56.286:  102   |   9:   101.127 - 112.337:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 376         
Filter by distance & map next to the model:
   mapped sites are within: 0.447 - 5.296
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 372 from: 376
   mapped sites are within: 0.768 - 5.296

peak=    7.954 closest distance to " O   HOH Z 101 " =    1.126
peak=    7.559 closest distance to " O   HOH Z 103 " =    1.514
peak=    7.440 closest distance to " O   HOH Z 110 " =    1.684
peak=    7.029 closest distance to " CG1 VAL A 296 " =    1.563
peak=    6.532 closest distance to " O   HOH Z  70 " =    2.102
peak=    6.361 closest distance to " CB  VAL A 230 " =    1.391
peak=    6.066 closest distance to " O   HOH Z 268 " =    1.251
peak=    5.872 closest distance to " O   HOH Z 159 " =    1.087
peak=    5.866 closest distance to " OD2 ASP A  27 " =    1.010
peak=    5.745 closest distance to " O   HOH Z  91 " =    1.292
peak=    5.723 closest distance to " O   HOH Z 304 " =    1.041
peak=    5.575 closest distance to " O   PHE A  59 " =    0.986
peak=    5.354 closest distance to " CB  VAL A 230 " =    1.325
peak=    5.350 closest distance to " O   HOH Z 360 " =    1.430
peak=    5.312 closest distance to " O   HOH Z 102 " =    1.585
peak=    5.300 closest distance to " CB  ASN A  60 " =    1.142
peak=    5.234 closest distance to " NH1 ARG A 138 " =    1.150
peak=    5.198 closest distance to " CD2 LEU A   5 " =    1.546
peak=    5.168 closest distance to " CD  ARG A  56 " =    1.041
peak=    5.110 closest distance to " N   GLN A  55 " =    1.157
peak=    5.070 closest distance to " CG  ARG A 138 " =    1.304
peak=    4.959 closest distance to " O   HOH Z 182 " =    1.631
peak=    4.928 closest distance to " O   HOH Z  97 " =    1.610
peak=    4.906 closest distance to " OG  SER A 276 " =    1.154
peak=    4.856 closest distance to " O   HOH Z 401 " =    1.454
peak=    4.808 closest distance to " O   HOH Z 130 " =    1.099
peak=    4.772 closest distance to " O   HOH Z  16 " =    1.046
peak=    4.746 closest distance to " OD1 ASN A  69 " =    1.184
peak=    4.730 closest distance to " O   HOH Z  41 " =    1.101
peak=    4.661 closest distance to " O   HOH Z  63 " =    1.676
peak=    4.649 closest distance to " O   HOH Z 258 " =    1.383
peak=    4.636 closest distance to " O   PRO A 198 " =    1.357
peak=    4.626 closest distance to " O   PRO A  54 " =    0.837
peak=    4.623 closest distance to " O   HOH Z 427 " =    2.639
peak=    4.600 closest distance to " OD1 ASP A 298 " =    1.115
peak=    4.589 closest distance to " NE2 GLN A  11 " =    1.253
peak=    4.580 closest distance to " CD  ARG A 138 " =    1.126
peak=    4.571 closest distance to " O   HOH Z 190 " =    1.033
peak=    4.567 closest distance to " O   HOH Z 422 " =    1.289
peak=    4.529 closest distance to " CB  ASP A  50 " =    1.096
peak=    4.524 closest distance to " CB  SER A 216 " =    1.123
peak=    4.519 closest distance to " N   SER A  63 " =    0.870
peak=    4.515 closest distance to " NH1AARG A 145 " =    1.229
peak=    4.502 closest distance to " CD2 LEU A 228 " =    1.430
peak=    4.478 closest distance to " O   HOH Z 350 " =    1.765
peak=    4.455 closest distance to " O   HOH Z  46 " =    1.529
peak=    4.447 closest distance to " O   HOH Z 255 " =    1.170
peak=    4.443 closest distance to " N   ARG A  56 " =    1.120
peak=    4.425 closest distance to " CZ  PHE A 218 " =    1.298
peak=    4.406 closest distance to " O   HOH Z 374 " =    1.437
peak=    4.383 closest distance to " O   HOH Z 425 " =    1.743
peak=    4.355 closest distance to " O   HOH Z 154 " =    2.231
peak=    4.343 closest distance to " N   PHE A  59 " =    0.972
peak=    4.324 closest distance to " CD1AILE A 234 " =    1.132
peak=    4.318 closest distance to " O   HOH Z  52 " =    1.548
peak=    4.295 closest distance to " O   HOH Z  65 " =    2.229
peak=    4.289 closest distance to " CE3 TRP A 274 " =    1.336
peak=    4.261 closest distance to " CB  MET A  40 " =    1.057
peak=    4.251 closest distance to " CD1 LEU A   5 " =    1.319
peak=    4.220 closest distance to " C   ASN A 209 " =    1.628
peak=    4.217 closest distance to " O   HOH Z 245 " =    1.197
peak=    4.212 closest distance to " O   HOH Z 417 " =    1.165
peak=    4.200 closest distance to " O   ASN A  60 " =    1.051
peak=    4.197 closest distance to " OG BSER A  12 " =    1.018
peak=    4.170 closest distance to " O   HOH Z  30 " =    1.597
peak=    4.167 closest distance to " CB  SER A  63 " =    1.798
peak=    4.160 closest distance to " O   HOH Z 189 " =    1.526
peak=    4.156 closest distance to " O   HOH Z 144 " =    2.087
peak=    4.136 closest distance to " O   HOH Z 119 " =    1.745
peak=    4.133 closest distance to " CG  PRO A  90 " =    1.413
peak=    4.122 closest distance to " CG2 THR A 221 " =    1.369
peak=    4.096 closest distance to " NH2 ARG A  56 " =    1.104
peak=    4.083 closest distance to " O   HOH Z 385 " =    1.083
peak=    4.072 closest distance to " N   ALA A   1 " =    1.663
peak=    4.070 closest distance to " CB  LYS A 290 " =    1.087
peak=    4.056 closest distance to " O   HOH Z 295 " =    1.482
peak=    4.052 closest distance to " O   HOH Z 411 " =    3.228
peak=    4.041 closest distance to " O   HOH Z 111 " =    1.425
peak=    4.039 closest distance to " O   HOH Z 143 " =    1.903
peak=    4.038 closest distance to " N   SER A  26 " =    0.970
peak=    4.034 closest distance to " O   HOH Z  83 " =    1.354
peak=    4.027 closest distance to " O   HOH Z 120 " =    1.325
peak=    4.019 closest distance to " O   HOH Z  39 " =    1.667
peak=    4.017 closest distance to " CG  GLN A  88 " =    0.925
peak=    4.009 closest distance to " C   GLN A  55 " =    1.497
peak=    4.003 closest distance to " ND2BASN A 224 " =    0.924
peak=    4.001 closest distance to " O   HOH Z 398 " =    1.518
peak=    3.974 closest distance to " O   HOH Z  61 " =    1.283
peak=    3.963 closest distance to " O   HOH Z 183 " =    1.955
peak=    3.961 closest distance to " O   HOH Z 427 " =    1.522
peak=    3.960 closest distance to " O   HOH Z 139 " =    1.435
peak=    3.955 closest distance to " CG  LEU A   5 " =    1.081
peak=    3.948 closest distance to " CD BLYS A 290 " =    1.043
peak=    3.942 closest distance to " CB  THR A  52 " =    0.980
peak=    3.929 closest distance to " O   GLY A 211 " =    1.196
peak=    3.927 closest distance to " O   HOH Z 222 " =    1.720
peak=    3.920 closest distance to " N   GLN A  73 " =    1.069
peak=    3.919 closest distance to " O   HOH Z 331 " =    0.983
peak=    3.917 closest distance to " OE1 GLN A 240 " =    1.639
peak=    3.913 closest distance to " NH1 ARG A  56 " =    1.536
peak=    3.902 closest distance to " O   HOH Z   5 " =    1.370
peak=    3.901 closest distance to " CB  ILE A 120 " =    1.244
peak=    3.890 closest distance to " O   HOH Z 330 " =    1.260
peak=    3.883 closest distance to " CA  VAL A 202 " =    1.862
peak=    3.881 closest distance to " CG  GLN A  55 " =    1.127
peak=    3.876 closest distance to " O   HOH Z  69 " =    2.067
peak=    3.856 closest distance to " O   THR A 251 " =    1.280
peak=    3.830 closest distance to " O   HOH Z 390 " =    1.257
peak=    3.815 closest distance to " O   HOH Z 279 " =    2.527
peak=    3.815 closest distance to " O   HOH Z 250 " =    1.138
peak=    3.814 closest distance to " O   HOH Z 327 " =    1.401
peak=    3.813 closest distance to " CZ3 TRP A 266 " =    1.209
peak=    3.808 closest distance to " CB  PRO A  90 " =    1.212
peak=    3.805 closest distance to " C   GLN A  73 " =    1.237
peak=    3.790 closest distance to " O   ALA A 114 " =    1.086
peak=    3.778 closest distance to " CB  ALA A  43 " =    1.258
peak=    3.760 closest distance to " CB  ARG A 195 " =    1.071
peak=    3.752 closest distance to " O   HOH Z  67 " =    1.230
peak=    3.746 closest distance to " CB  ASP A  27 " =    0.899
peak=    3.740 closest distance to " O   HOH Z 297 " =    2.233
peak=    3.739 closest distance to " CB  VAL A 202 " =    1.722
peak=    3.731 closest distance to " OD1 ASN A  45 " =    1.177
peak=    3.729 closest distance to " O   HOH Z 343 " =    2.578
peak=    3.724 closest distance to " CD1 LEU A   5 " =    1.703
peak=    3.724 closest distance to " OG  SER A  63 " =    0.828
peak=    3.712 closest distance to " N   TYR A  15 " =    1.154
peak=    3.709 closest distance to " O   HOH Z  99 " =    1.868
peak=    3.706 closest distance to " CH2 TRP A 150 " =    1.353
peak=    3.702 closest distance to " NE2 HIS A 207 " =    0.964
peak=    3.698 closest distance to " OD1 ASP A 200 " =    1.630
peak=    3.698 closest distance to " CB  MET A  47 " =    1.202
peak=    3.693 closest distance to " O   HOH Z 215 " =    2.921
peak=    3.679 closest distance to " CB  ARG A 275 " =    1.287
peak=    3.678 closest distance to " O   HOH Z  53 " =    2.234
peak=    3.667 closest distance to " NH2AARG A 190 " =    1.846
peak=    3.652 closest distance to " O   HOH Z 359 " =    1.233
peak=    3.649 closest distance to " CB  GLU A 152 " =    1.318
peak=    3.633 closest distance to " O   HOH Z  84 " =    1.053
peak=    3.631 closest distance to " CG  PRO A 243 " =    1.106
peak=    3.628 closest distance to " OE2 GLU A  53 " =    0.874
peak=    3.622 closest distance to " O   HOH Z 238 " =    1.275
peak=    3.621 closest distance to " CA  THR A 221 " =    0.928
peak=    3.617 closest distance to " CB  ALA A 233 " =    1.089
peak=    3.617 closest distance to " N   PHE A  61 " =    1.415
peak=    3.607 closest distance to " O   HOH Z 403 " =    1.874
peak=    3.605 closest distance to " CB  ASN A  39 " =    1.113
peak=    3.604 closest distance to " O   HOH Z 246 " =    1.666
peak=    3.603 closest distance to " O   HOH Z  85 " =    1.901
peak=    3.603 closest distance to " CA  CYS A 201 " =    1.159
peak=    3.592 closest distance to " O   HOH Z 244 " =    2.235
peak=    3.590 closest distance to " CG2 ILE A 120 " =    1.087
peak=    3.588 closest distance to " CA  VAL A 125 " =    1.093
peak=    3.585 closest distance to " CB  TYR A  30 " =    1.275
peak=    3.580 closest distance to " O   HOH Z 407 " =    2.252
peak=    3.578 closest distance to " CD  GLN A 278 " =    1.538
peak=    3.576 closest distance to " CA  ASN A 142 " =    1.192
peak=    3.568 closest distance to " OD2 ASP A  27 " =    2.576
peak=    3.566 closest distance to " O   HOH Z 278 " =    1.315
peak=    3.565 closest distance to " CB  GLN A 223 " =    1.646
peak=    3.565 closest distance to " CA  ASP A 124 " =    0.948
peak=    3.562 closest distance to " CB  ASN A 148 " =    2.127
peak=    3.562 closest distance to " O   HOH Z 403 " =    1.741
peak=    3.558 closest distance to " O   HOH Z 353 " =    2.477
peak=    3.555 closest distance to " O   HOH Z 320 " =    1.003
peak=    3.554 closest distance to " O   HOH Z 239 " =    1.613
peak=    3.549 closest distance to " O   HOH Z 188 " =    1.024
peak=    3.546 closest distance to " CB  PRO A  54 " =    1.194
peak=    3.543 closest distance to " CG2 THR A 279 " =    1.374
peak=    3.541 closest distance to " CE3 TRP A  85 " =    1.133
peak=    3.539 closest distance to " NZ BLYS A 290 " =    1.231
peak=    3.538 closest distance to " O   HOH Z 400 " =    1.021
peak=    3.535 closest distance to " N   ASP A 162 " =    1.159
peak=    3.528 closest distance to " O   HOH Z 392 " =    1.086
peak=    3.525 closest distance to " CA  ASP A 149 " =    1.535
peak=    3.521 closest distance to " O   THR A 220 " =    1.317
peak=    3.513 closest distance to " O   HOH Z 188 " =    3.912
peak=    3.512 closest distance to " O   HOH Z 369 " =    1.302
peak=    3.511 closest distance to " O   HOH Z 201 " =    1.842
peak=    3.504 closest distance to " OD1 ASN A 249 " =    1.110
peak=    3.499 closest distance to " CA  GLN A  55 " =    1.185
peak=    3.493 closest distance to " O   HOH Z 124 " =    2.054
peak=    3.492 closest distance to " CB  GLN A  55 " =    1.007
peak=    3.491 closest distance to " O   HOH Z 410 " =    2.039
peak=    3.488 closest distance to " O   TYR A 116 " =    1.186
peak=    3.488 closest distance to " O   GLY A 133 " =    2.112
peak=    3.485 closest distance to " O   HOH Z 170 " =    1.826
peak=    3.484 closest distance to " CZ  PHE A  16 " =    1.088
peak=    3.477 closest distance to " NE2 HIS A  81 " =    1.091
peak=    3.475 closest distance to " O   HOH Z 147 " =    1.677
peak=    3.473 closest distance to " O   HOH Z 321 " =    1.095
peak=    3.471 closest distance to " CA  ASN A  69 " =    0.829
peak=    3.470 closest distance to " O   HOH Z  85 " =    2.620
peak=    3.468 closest distance to " CE2 PHE A  61 " =    0.958
peak=    3.466 closest distance to " O   HOH Z  24 " =    2.032
peak=    3.465 closest distance to " CG  PRO A  54 " =    1.318
peak=    3.458 closest distance to " O   HOH Z 298 " =    4.197
peak=    3.456 closest distance to " OE2 GLU A  53 " =    1.898
peak=    3.453 closest distance to " CD  GLN A  55 " =    1.168
peak=    3.452 closest distance to " CA  ILE A  49 " =    1.083
peak=    3.452 closest distance to " CG1 ILE A  20 " =    1.175
peak=    3.447 closest distance to " O   HOH Z   7 " =    2.152
peak=    3.440 closest distance to " CB  PHE A  61 " =    1.311
peak=    3.439 closest distance to " O   HIS A 115 " =    1.003
peak=    3.437 closest distance to " CB  ALA A  10 " =    1.299
peak=    3.436 closest distance to " N   GLN A 122 " =    0.920
peak=    3.436 closest distance to " O   HOH Z 148 " =    1.790
peak=    3.432 closest distance to " CA  MET A  47 " =    1.258
peak=    3.432 closest distance to " O   HOH Z 325 " =    1.952
peak=    3.427 closest distance to " N   TRP A  70 " =    1.038
peak=    3.426 closest distance to " CG2 THR A 246 " =    1.928
peak=    3.423 closest distance to " N   SER A 134 " =    1.344
peak=    3.422 closest distance to " O   GLN A  58 " =    1.163
peak=    3.419 closest distance to " CA  ALA A  51 " =    1.138
peak=    3.417 closest distance to " O   HOH Z 287 " =    1.861
peak=    3.416 closest distance to " O   HOH Z 123 " =    1.026
peak=    3.414 closest distance to " O   HOH Z  68 " =    1.989
peak=    3.409 closest distance to " OE1 GLN A  88 " =    1.050
peak=    3.407 closest distance to " CB  ASN A 285 " =    1.226
peak=    3.406 closest distance to " CB  SER A 273 " =    1.064
peak=    3.405 closest distance to " CB  ARG A 259 " =    1.601
peak=    3.402 closest distance to " C   SER A 135 " =    0.967
peak=    3.399 closest distance to " O   HOH Z 174 " =    2.371
peak=    3.385 closest distance to " O   HOH Z 112 " =    1.145
peak=    3.385 closest distance to " CB  ASN A 148 " =    1.200
peak=    3.383 closest distance to " CE2 PHE A  16 " =    0.949
peak=    3.383 closest distance to " CB  SER A   3 " =    1.948
peak=    3.383 closest distance to " NH2 ARG A 269 " =    1.176
peak=    3.379 closest distance to " N   ALA A 165 " =    1.373
peak=    3.378 closest distance to " O   HOH Z 133 " =    1.499
peak=    3.372 closest distance to " N   PHE A 130 " =    1.444
peak=    3.371 closest distance to " CG  LEU A 281 " =    1.068
peak=    3.368 closest distance to " O   HOH Z 389 " =    2.106
peak=    3.367 closest distance to " O   HOH Z  27 " =    1.296
peak=    3.365 closest distance to " O   HOH Z 186 " =    1.640
peak=    3.361 closest distance to " O   HOH Z 393 " =    2.616
peak=    3.360 closest distance to " SD  MET A 185 " =    1.509
peak=    3.358 closest distance to " O   HOH Z 131 " =    2.191
peak=    3.355 closest distance to " O   HOH Z 361 " =    1.639
peak=    3.355 closest distance to " N   TYR A 116 " =    1.051
peak=    3.352 closest distance to " NH2BARG A 190 " =    1.271
peak=    3.348 closest distance to " CG  PRO A 213 " =    1.340
peak=    3.347 closest distance to " OG ASER A 258 " =    2.986
peak=    3.346 closest distance to " O   ASN A 142 " =    1.078
peak=    3.346 closest distance to " O   HOH Z 414 " =    2.109
peak=    3.346 closest distance to " O   HOH Z 191 " =    1.991
peak=    3.345 closest distance to " O   ASP A 124 " =    1.087
peak=    3.343 closest distance to " O   ASN A 285 " =    0.966
peak=    3.339 closest distance to " O   HOH Z 145 " =    1.638
peak=    3.335 closest distance to " O   HOH Z 180 " =    2.170
peak=    3.334 closest distance to " O   HOH Z 218 " =    1.440
peak=    3.329 closest distance to " CE2 TYR A 186 " =    0.909
peak=    3.329 closest distance to " NE1 TRP A  85 " =    1.662
peak=    3.322 closest distance to " O   HOH Z  80 " =    1.675
peak=    3.321 closest distance to " O   HOH Z 104 " =    2.040
peak=    3.321 closest distance to " CA  ALA A 184 " =    1.371
peak=    3.320 closest distance to " CB  ARG A 102 " =    1.186
peak=    3.318 closest distance to " O   HOH Z 342 " =    1.060
peak=    3.315 closest distance to " N   SER A  62 " =    0.886
peak=    3.314 closest distance to " O   HOH Z  91 " =    2.420
peak=    3.313 closest distance to " N   GLN A 278 " =    1.167
peak=    3.312 closest distance to " CB  ASP A 298 " =    1.225
peak=    3.310 closest distance to " O   HOH Z 132 " =    2.596
peak=    3.308 closest distance to " CB  ALA A 137 " =    1.002
peak=    3.306 closest distance to " CB  ALA A 114 " =    1.493
peak=    3.303 closest distance to " CG2 ILE A 234 " =    0.915
peak=    3.302 closest distance to " O   HOH Z 417 " =    2.808
peak=    3.300 closest distance to " O   HOH Z  76 " =    1.701
peak=    3.299 closest distance to " CB  ASN A 176 " =    1.030
peak=    3.298 closest distance to " CG  ASN A  60 " =    1.119
peak=    3.287 closest distance to " O   HOH Z  97 " =    1.822
peak=    3.284 closest distance to " O   ASN A 301 " =    2.306
peak=    3.279 closest distance to " CB  SER A 141 " =    1.210
peak=    3.278 closest distance to " O   HOH Z  70 " =    1.256
peak=    3.277 closest distance to " CD1 ILE A 106 " =    1.132
peak=    3.275 closest distance to " O   HOH Z  78 " =    1.763
peak=    3.274 closest distance to " O   HOH Z 112 " =    1.547
peak=    3.270 closest distance to " O   HOH Z  49 " =    1.236
peak=    3.269 closest distance to " O   HOH Z  21 " =    1.469
peak=    3.269 closest distance to " N   ALA A 292 " =    1.402
peak=    3.263 closest distance to " CG  ASP A  65 " =    1.040
peak=    3.257 closest distance to " O   HOH Z  88 " =    3.802
peak=    3.256 closest distance to " O   HOH Z  24 " =    1.310
peak=    3.256 closest distance to " O   HOH Z 370 " =    0.914
peak=    3.255 closest distance to " O   HOH Z 250 " =    1.895
peak=    3.254 closest distance to " O   THR A 157 " =    1.995
peak=    3.254 closest distance to " O   HOH Z 406 " =    1.294
peak=    3.252 closest distance to " O   HOH Z 210 " =    1.317
peak=    3.247 closest distance to " O   HOH Z 415 " =    1.247
peak=    3.245 closest distance to " O   HOH Z 357 " =    2.435
peak=    3.244 closest distance to " N   CYS A 260 " =    1.401
peak=    3.242 closest distance to " N   SER A  97 " =    0.773
peak=    3.242 closest distance to " O   HOH Z 171 " =    1.996
peak=    3.241 closest distance to " CB  VAL A 265 " =    1.297
peak=    3.238 closest distance to " O   HOH Z 116 " =    2.579
peak=    3.234 closest distance to " CA  ARG A  24 " =    1.196
peak=    3.233 closest distance to " CD2 LEU A 297 " =    0.946
peak=    3.225 closest distance to " O   HOH Z 193 " =    1.768
peak=    3.225 closest distance to " O   HOH Z  42 " =    1.593
peak=    3.220 closest distance to " O   HOH Z 203 " =    1.921
peak=    3.219 closest distance to " CG1BVAL A  72 " =    0.768
peak=    3.217 closest distance to " CG  PRO A 198 " =    1.445
peak=    3.216 closest distance to " O   HOH Z  33 " =    1.815
peak=    3.214 closest distance to " CB  ASN A 142 " =    0.962
peak=    3.212 closest distance to " OE2 GLU A   2 " =    2.119
peak=    3.211 closest distance to " CE  MET A  93 " =    1.776
peak=    3.204 closest distance to " O   HOH Z 298 " =    2.453
peak=    3.200 closest distance to " N   CYS A 168 " =    1.266
peak=    3.197 closest distance to " CB  SER A  99 " =    1.048
peak=    3.197 closest distance to " CA  PHE A  61 " =    1.595
peak=    3.196 closest distance to " OE1 GLN A  55 " =    1.699
peak=    3.194 closest distance to " N   ALA A 244 " =    1.514
peak=    3.194 closest distance to " O   HOH Z 292 " =    1.629
peak=    3.191 closest distance to " CE2 PHE A 204 " =    0.814
peak=    3.189 closest distance to " CG  LEU A 167 " =    1.320
peak=    3.189 closest distance to " CB  TRP A 266 " =    1.051
peak=    3.189 closest distance to " O   HOH Z 416 " =    1.574
peak=    3.188 closest distance to " CD2 LEU A 143 " =    1.349
peak=    3.184 closest distance to " CB  TRP A 274 " =    1.196
peak=    3.183 closest distance to " N   ARG A 156 " =    1.553
peak=    3.182 closest distance to " CB  PHE A 225 " =    1.640
peak=    3.180 closest distance to " O   HOH Z  99 " =    3.296
peak=    3.180 closest distance to " NZ  LYS A 166 " =    0.931
peak=    3.178 closest distance to " CA  VAL A 153 " =    0.930
peak=    3.177 closest distance to " CD2 LEU A 167 " =    1.270
peak=    3.176 closest distance to " O   HOH Z 395 " =    2.099
peak=    3.174 closest distance to " CZ3 TRP A 274 " =    3.770
peak=    3.172 closest distance to " CG1 ILE A 151 " =    1.349
peak=    3.172 closest distance to " CG  GLN A  89 " =    1.633
peak=    3.168 closest distance to " C   GLY A 302 " =    2.331
peak=    3.168 closest distance to " CA  TYR A  30 " =    1.249
peak=    3.167 closest distance to " NH2AARG A 190 " =    1.973
peak=    3.163 closest distance to " CA  LEU A 222 " =    1.773
peak=    3.162 closest distance to " CG  PRO A 280 " =    1.266
peak=    3.161 closest distance to " CA  ALA A 295 " =    1.043
peak=    3.161 closest distance to " CE1 PHE A  38 " =    1.395
peak=    3.157 closest distance to " CB  ALA A 161 " =    1.105
peak=    3.156 closest distance to " O   HOH Z 181 " =    2.538
peak=    3.156 closest distance to " CD1 ILE A 120 " =    1.368
peak=    3.155 closest distance to " CB  SER A  62 " =    1.552
peak=    3.150 closest distance to " O   HOH Z  72 " =    0.994
peak=    3.149 closest distance to " CG2AVAL A  41 " =    2.026
peak=    3.148 closest distance to " NZ  LYS A 117 " =    1.784
peak=    3.141 closest distance to " O   HOH Z 139 " =    2.793
peak=    3.134 closest distance to " O   HOH Z 116 " =    2.234
peak=    3.134 closest distance to " O   HOH Z 271 " =    1.825
peak=    3.133 closest distance to " O   HOH Z 144 " =    1.440
peak=    3.129 closest distance to " O   MET A  93 " =    1.870
peak=    3.126 closest distance to " CB  GLU A 277 " =    3.702
peak=    3.124 closest distance to " CB  ALA A 227 " =    0.951
peak=    3.124 closest distance to " CB  ASN A 187 " =    0.856
peak=    3.119 closest distance to " CE1 PHE A 208 " =    1.157
peak=    3.115 closest distance to " O   HOH Z 329 " =    4.326
peak=    3.114 closest distance to " O   HOH Z 403 " =    2.167
peak=    3.110 closest distance to " O   HOH Z 344 " =    1.101
peak=    3.107 closest distance to " O   HOH Z 148 " =    1.992
peak=    3.104 closest distance to " O   HOH Z 199 " =    1.499
peak=    3.095 closest distance to " NE AARG A 145 " =    1.073
peak=    3.093 closest distance to " CB  TRP A 179 " =    1.391
peak=    3.088 closest distance to " O   HOH Z 390 " =    1.367
peak=    3.087 closest distance to " CA  SER A  12 " =    1.408
peak=    3.085 closest distance to " O   HOH Z  49 " =    3.160
peak=    3.078 closest distance to " O   HOH Z 172 " =    2.170
peak=    3.064 closest distance to " ND1 HIS A  81 " =    2.196
peak=    3.057 closest distance to " O   HOH Z 194 " =    2.329
peak=    3.047 closest distance to " O   HOH Z 172 " =    5.296
peak=    3.047 closest distance to " CG2 THR A  29 " =    1.198
peak=    3.040 closest distance to " OD1 ASP A  27 " =    0.914
peak=    3.026 closest distance to " CG  LEU A   5 " =    2.107
peak=    3.024 closest distance to " CB  TRP A  85 " =    1.518
peak=    3.022 closest distance to " O   HOH Z 167 " =    1.690
peak=    3.021 closest distance to " C   ALA A 299 " =    0.929
peak=    3.007 closest distance to " O   HOH Z 424 " =    1.978

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 237         
Filter by distance & map next to the model:
   mapped sites are within: 0.249 - 5.692
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 233 from: 237
   mapped sites are within: 0.757 - 5.692

peak=   -5.441 closest distance to " N   PRO A  54 " =    0.980
peak=   -4.686 closest distance to " CD  ARG A 138 " =    1.093
peak=   -4.333 closest distance to " OG  SER A  97 " =    1.888
peak=   -4.242 closest distance to " CG2 VAL A 230 " =    1.118
peak=   -4.152 closest distance to " CA  ASP A  27 " =    2.631
peak=   -4.139 closest distance to " N   THR A  29 " =    1.341
peak=   -4.135 closest distance to " NH2AARG A 275 " =    5.535
peak=   -4.123 closest distance to " C   PRO A  54 " =    1.200
peak=   -4.104 closest distance to " O   GLN A  58 " =    0.940
peak=   -4.040 closest distance to " CB  ALA A   9 " =    2.940
peak=   -4.039 closest distance to " CG  PRO A 213 " =    1.982
peak=   -4.038 closest distance to " CB  VAL A 230 " =    1.076
peak=   -4.037 closest distance to " O   HOH Z 101 " =    0.835
peak=   -4.029 closest distance to " O   HOH Z 111 " =    1.698
peak=   -4.021 closest distance to " CG  GLN A  88 " =    1.069
peak=   -4.015 closest distance to " CG  ARG A 259 " =    2.519
peak=   -4.012 closest distance to " O   PRO A 198 " =    1.241
peak=   -3.983 closest distance to " CG2 ILE A 120 " =    1.216
peak=   -3.980 closest distance to " O   HOH Z  37 " =    2.019
peak=   -3.968 closest distance to " CD  GLN A  55 " =    1.014
peak=   -3.960 closest distance to " O   HOH Z 177 " =    2.253
peak=   -3.958 closest distance to " CG  MET A 105 " =    0.909
peak=   -3.913 closest distance to " CG  GLU A 277 " =    1.271
peak=   -3.901 closest distance to " OG  SER A  63 " =    0.978
peak=   -3.890 closest distance to " CD1 TYR A 247 " =    2.571
peak=   -3.871 closest distance to " O   ALA A 114 " =    1.029
peak=   -3.867 closest distance to " O   VAL A 125 " =    2.305
peak=   -3.864 closest distance to " O   PHE A  59 " =    0.870
peak=   -3.861 closest distance to " O   HOH Z  67 " =    1.082
peak=   -3.860 closest distance to " CA  GLY A  57 " =    1.896
peak=   -3.858 closest distance to " OD1 ASP A 107 " =    1.100
peak=   -3.856 closest distance to " CD2 HIS A 207 " =    1.439
peak=   -3.856 closest distance to " O   GLY A 203 " =    2.268
peak=   -3.855 closest distance to " O   VAL A 174 " =    2.368
peak=   -3.845 closest distance to " O   HOH Z 408 " =    1.882
peak=   -3.841 closest distance to " CB  ASN A 285 " =    2.276
peak=   -3.836 closest distance to " CG  LEU A   5 " =    0.956
peak=   -3.833 closest distance to " O   HOH Z 255 " =    0.909
peak=   -3.831 closest distance to " O   HOH Z  32 " =    0.904
peak=   -3.811 closest distance to " O   HOH Z 118 " =    1.710
peak=   -3.810 closest distance to " O   HOH Z 216 " =    1.565
peak=   -3.803 closest distance to " CG AMET A  47 " =    0.947
peak=   -3.803 closest distance to " CD1 ILE A  33 " =    2.072
peak=   -3.798 closest distance to " O   HOH Z 257 " =    0.987
peak=   -3.762 closest distance to " O   HOH Z 245 " =    1.396
peak=   -3.748 closest distance to " CA  ARG A  56 " =    0.936
peak=   -3.734 closest distance to " NE2 GLN A 223 " =    1.438
peak=   -3.719 closest distance to " O   SER A 245 " =    1.564
peak=   -3.712 closest distance to " NH1 ARG A 138 " =    1.050
peak=   -3.707 closest distance to " O   HOH Z 407 " =    3.371
peak=   -3.682 closest distance to " O   HOH Z  92 " =    1.855
peak=   -3.671 closest distance to " O   HOH Z  83 " =    1.310
peak=   -3.661 closest distance to " O   HOH Z 417 " =    3.281
peak=   -3.652 closest distance to " O   HOH Z 313 " =    1.492
peak=   -3.651 closest distance to " CD2 TYR A 293 " =    1.892
peak=   -3.645 closest distance to " O   ALA A 226 " =    1.461
peak=   -3.638 closest distance to " O   THR A 178 " =    1.087
peak=   -3.638 closest distance to " CB  PHE A  61 " =    1.391
peak=   -3.637 closest distance to " O   SER A  26 " =    1.064
peak=   -3.636 closest distance to " O   HOH Z 102 " =    1.798
peak=   -3.629 closest distance to " O   HOH Z 292 " =    1.761
peak=   -3.628 closest distance to " O   ALA A  51 " =    1.469
peak=   -3.623 closest distance to " O   HOH Z 435 " =    2.225
peak=   -3.609 closest distance to " O   HOH Z 304 " =    0.757
peak=   -3.608 closest distance to " CB  PHE A 130 " =    1.075
peak=   -3.605 closest distance to " CA  ARG A  24 " =    2.570
peak=   -3.599 closest distance to " N   TRP A 274 " =    1.328
peak=   -3.594 closest distance to " O   LYS A 193 " =    1.760
peak=   -3.593 closest distance to " CB  ASP A 132 " =    2.420
peak=   -3.587 closest distance to " CB  GLN A  55 " =    1.016
peak=   -3.579 closest distance to " O   SER A 135 " =    1.466
peak=   -3.579 closest distance to " O   LEU A 101 " =    2.856
peak=   -3.578 closest distance to " OD1 ASN A 249 " =    1.184
peak=   -3.573 closest distance to " O   HOH Z 404 " =    0.971
peak=   -3.571 closest distance to " OG  SER A  28 " =    1.849
peak=   -3.561 closest distance to " O   ALA A 180 " =    1.302
peak=   -3.556 closest distance to " O   PHE A 218 " =    2.153
peak=   -3.555 closest distance to " CD2 PHE A 225 " =    2.692
peak=   -3.547 closest distance to " O   HOH Z 417 " =    2.300
peak=   -3.547 closest distance to " CG  ARG A 219 " =    2.242
peak=   -3.540 closest distance to " O   HOH Z  68 " =    1.516
peak=   -3.538 closest distance to " OE1 GLN A 278 " =    1.315
peak=   -3.523 closest distance to " O   HOH Z  72 " =    1.091
peak=   -3.522 closest distance to " O   HOH Z 200 " =    3.156
peak=   -3.518 closest distance to " CB  MET A 113 " =    1.552
peak=   -3.517 closest distance to " OD2 ASP A 171 " =    2.652
peak=   -3.516 closest distance to " NH2 ARG A 156 " =    2.457
peak=   -3.513 closest distance to " O   HOH Z 151 " =    1.517
peak=   -3.511 closest distance to " CB  ALA A 114 " =    2.380
peak=   -3.509 closest distance to " CB  GLN A 144 " =    1.455
peak=   -3.497 closest distance to " O   TRP A  70 " =    1.539
peak=   -3.496 closest distance to " OG  SER A  87 " =    1.413
peak=   -3.494 closest distance to " O   ASN A  60 " =    1.009
peak=   -3.492 closest distance to " O   ILE A  49 " =    1.547
peak=   -3.492 closest distance to " O   HOH Z  24 " =    1.101
peak=   -3.487 closest distance to " OD2 ASP A 272 " =    1.476
peak=   -3.485 closest distance to " CG1 VAL A 126 " =    2.601
peak=   -3.484 closest distance to " O   HOH Z  93 " =    2.179
peak=   -3.475 closest distance to " CG1 VAL A 296 " =    0.883
peak=   -3.473 closest distance to " CD  GLU A 277 " =    2.555
peak=   -3.471 closest distance to " N   ALA A  43 " =    2.725
peak=   -3.469 closest distance to " CB  GLU A  53 " =    2.691
peak=   -3.448 closest distance to " O   HOH Z 368 " =    1.776
peak=   -3.447 closest distance to " O   HOH Z 250 " =    1.186
peak=   -3.444 closest distance to " O   HOH Z  52 " =    0.855
peak=   -3.440 closest distance to " CD1 PHE A  59 " =    2.254
peak=   -3.432 closest distance to " CD1 PHE A  59 " =    1.289
peak=   -3.430 closest distance to " CG1 VAL A 265 " =    2.629
peak=   -3.429 closest distance to " O   HOH Z 155 " =    0.839
peak=   -3.429 closest distance to " CB  ALA A 161 " =    1.887
peak=   -3.429 closest distance to " O   HOH Z 426 " =    1.539
peak=   -3.416 closest distance to " N   SER A  26 " =    1.248
peak=   -3.415 closest distance to " O   HOH Z 358 " =    1.316
peak=   -3.411 closest distance to " CD  ARG A 139 " =    1.689
peak=   -3.405 closest distance to " NE  ARG A  24 " =    2.018
peak=   -3.403 closest distance to " O   HOH Z 190 " =    1.421
peak=   -3.401 closest distance to " OG BSER A 134 " =    1.870
peak=   -3.401 closest distance to " C   PHE A  61 " =    0.952
peak=   -3.400 closest distance to " C   VAL A  72 " =    0.842
peak=   -3.394 closest distance to " O   SER A  62 " =    1.151
peak=   -3.388 closest distance to " OE1 GLN A  77 " =    1.111
peak=   -3.383 closest distance to " NH2 ARG A 219 " =    1.879
peak=   -3.383 closest distance to " O   CYS A 260 " =    1.420
peak=   -3.371 closest distance to " O   HOH Z  90 " =    2.500
peak=   -3.371 closest distance to " O   HOH Z  15 " =    1.456
peak=   -3.366 closest distance to " C   PHE A  38 " =    1.047
peak=   -3.363 closest distance to " N   LYS A 290 " =    1.209
peak=   -3.362 closest distance to " N   ALA A  84 " =    1.601
peak=   -3.358 closest distance to " O   HOH Z 368 " =    1.893
peak=   -3.356 closest distance to " O   HOH Z 163 " =    1.780
peak=   -3.348 closest distance to " O   HOH Z 389 " =    1.199
peak=   -3.345 closest distance to " O   ASN A  69 " =    0.956
peak=   -3.337 closest distance to " OG1 THR A 157 " =    1.531
peak=   -3.333 closest distance to " N   TYR A  68 " =    2.670
peak=   -3.331 closest distance to " O   HOH Z 385 " =    1.314
peak=   -3.331 closest distance to " CD  ARG A  14 " =    3.144
peak=   -3.330 closest distance to " OE1 GLN A  88 " =    0.948
peak=   -3.328 closest distance to " O   HOH Z 350 " =    2.245
peak=   -3.326 closest distance to " N   ARG A 138 " =    1.629
peak=   -3.322 closest distance to " O   HOH Z 434 " =    2.184
peak=   -3.321 closest distance to " CD2 TYR A 169 " =    2.228
peak=   -3.318 closest distance to " NE1 TRP A  70 " =    2.361
peak=   -3.316 closest distance to " O   HOH Z 168 " =    1.563
peak=   -3.314 closest distance to " O   GLY A  80 " =    2.648
peak=   -3.309 closest distance to " NH2 ARG A  56 " =    0.906
peak=   -3.308 closest distance to " CG  LEU A 281 " =    1.850
peak=   -3.307 closest distance to " N   GLN A  55 " =    1.242
peak=   -3.298 closest distance to " O   HOH Z 387 " =    0.855
peak=   -3.289 closest distance to " O   HOH Z  70 " =    2.127
peak=   -3.288 closest distance to " O   SER A  22 " =    2.782
peak=   -3.285 closest distance to " O   HOH Z 241 " =    1.522
peak=   -3.281 closest distance to " CA  ARG A 156 " =    1.139
peak=   -3.277 closest distance to " O   HOH Z 166 " =    1.092
peak=   -3.275 closest distance to " NE2 GLN A  55 " =    1.194
peak=   -3.271 closest distance to " O  BHOH Z  74 " =    1.041
peak=   -3.269 closest distance to " O   HOH Z 251 " =    4.690
peak=   -3.268 closest distance to " O   HOH Z 414 " =    1.932
peak=   -3.267 closest distance to " CA  HIS A  86 " =    2.004
peak=   -3.266 closest distance to " O   HOH Z 328 " =    1.009
peak=   -3.265 closest distance to " O   HOH Z  78 " =    1.168
peak=   -3.264 closest distance to " O   HOH Z 231 " =    0.949
peak=   -3.262 closest distance to " O   GLY A  23 " =    0.893
peak=   -3.258 closest distance to " CA  ASN A  74 " =    2.209
peak=   -3.257 closest distance to " CA  SER A  62 " =    1.364
peak=   -3.252 closest distance to " CG1 VAL A  78 " =    2.297
peak=   -3.246 closest distance to " CA  ILE A 120 " =    1.248
peak=   -3.240 closest distance to " OH  TYR A 247 " =    1.453
peak=   -3.239 closest distance to " NE2 GLN A 194 " =    2.132
peak=   -3.239 closest distance to " CB  HIS A  86 " =    1.125
peak=   -3.238 closest distance to " O   HOH Z  35 " =    2.743
peak=   -3.237 closest distance to " N   SER A  26 " =    1.057
peak=   -3.235 closest distance to " CZ  TYR A 169 " =    1.896
peak=   -3.230 closest distance to " NH2 ARG A  79 " =    1.905
peak=   -3.229 closest distance to " O   HOH Z 285 " =    3.631
peak=   -3.228 closest distance to " CA  HIS A 207 " =    1.056
peak=   -3.224 closest distance to " O   HOH Z 316 " =    1.783
peak=   -3.224 closest distance to " O   HOH Z 417 " =    2.380
peak=   -3.222 closest distance to " O   HOH Z 407 " =    5.692
peak=   -3.216 closest distance to " CZ3 TRP A 179 " =    1.284
peak=   -3.215 closest distance to " NH2 ARG A 195 " =    2.318
peak=   -3.214 closest distance to " O   HOH Z 268 " =    1.134
peak=   -3.214 closest distance to " O   HOH Z 275 " =    1.857
peak=   -3.210 closest distance to " N   LEU A  96 " =    1.049
peak=   -3.207 closest distance to " CG2 THR A  18 " =    1.522
peak=   -3.205 closest distance to " O   HOH Z 386 " =    2.240
peak=   -3.204 closest distance to " O   HOH Z  69 " =    1.831
peak=   -3.204 closest distance to " CB  ASN A  74 " =    1.089
peak=   -3.204 closest distance to " CD2 LEU A 222 " =    2.734
peak=   -3.200 closest distance to " NE  ARG A  56 " =    1.451
peak=   -3.193 closest distance to " CB  ALA A 248 " =    2.277
peak=   -3.188 closest distance to " ND2 ASN A 249 " =    3.124
peak=   -3.187 closest distance to " O   ASP A 298 " =    1.972
peak=   -3.186 closest distance to " O   HOH Z 186 " =    2.602
peak=   -3.186 closest distance to " OG  SER A  87 " =    3.072
peak=   -3.175 closest distance to " N   ALA A 184 " =    0.954
peak=   -3.174 closest distance to " CA  GLY A 133 " =    2.235
peak=   -3.173 closest distance to " O   HOH Z  14 " =    2.698
peak=   -3.172 closest distance to " O   HOH Z  28 " =    2.306
peak=   -3.168 closest distance to " O   HOH Z 336 " =    0.990
peak=   -3.166 closest distance to " O   HOH Z 199 " =    1.284
peak=   -3.165 closest distance to " O   HOH Z  16 " =    0.979
peak=   -3.164 closest distance to " CG2 VAL A  78 " =    2.560
peak=   -3.162 closest distance to " N   ALA A  19 " =    2.168
peak=   -3.162 closest distance to " O   HOH Z 108 " =    1.524
peak=   -3.160 closest distance to " CB  ALA A  43 " =    2.633
peak=   -3.143 closest distance to " O   HOH Z 418 " =    1.593
peak=   -3.138 closest distance to " O   HOH Z 215 " =    2.057
peak=   -3.136 closest distance to " OE2 GLU A 152 " =    1.334
peak=   -3.135 closest distance to " O   HOH Z 193 " =    1.075
peak=   -3.134 closest distance to " CD2 TYR A 247 " =    2.560
peak=   -3.133 closest distance to " CB  PHE A 218 " =    1.045
peak=   -3.129 closest distance to " N   ILE A 263 " =    2.287
peak=   -3.129 closest distance to " O   HOH Z 275 " =    1.846
peak=   -3.124 closest distance to " O   HOH Z 117 " =    3.374
peak=   -3.115 closest distance to " O   HOH Z 435 " =    1.234
peak=   -3.113 closest distance to " O   HOH Z 156 " =    2.229
peak=   -3.103 closest distance to " CA  MET A 113 " =    1.157
peak=   -3.102 closest distance to " CG2BVAL A  41 " =    2.030
peak=   -3.101 closest distance to " O   HOH Z 189 " =    1.148
peak=   -3.098 closest distance to " OD2 ASP A  27 " =    1.050
peak=   -3.096 closest distance to " CB  ASP A  27 " =    1.085
peak=   -3.089 closest distance to " O   HOH Z 242 " =    2.407
peak=   -3.088 closest distance to " CA  GLY A 203 " =    2.765
peak=   -3.075 closest distance to " CG2 THR A 178 " =    2.303
peak=   -3.075 closest distance to " N   ASP A 200 " =    1.544
peak=   -3.069 closest distance to " CG1 VAL A 296 " =    0.918
peak=   -3.053 closest distance to " CD  ARG A  66 " =    1.425
peak=   -3.051 closest distance to " O   HOH Z 401 " =    1.110
peak=   -3.031 closest distance to " NE2 GLN A  77 " =    1.549
peak=   -3.027 closest distance to " NE2 GLN A 122 " =    0.973
peak=   -3.025 closest distance to " O   SER A  62 " =    1.568
peak=   -3.023 closest distance to " CD  ARG A 219 " =    2.435
peak=   -3.019 closest distance to " OE1 GLN A  88 " =    1.220

================= 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    :  0.5284 0.5220   6.322567e+00   6.313330e+00
   1_bss:  0.5220 0.5146   6.321602e+00   6.311502e+00
   1_xyz:  0.4735 0.4943   6.276039e+00   6.293616e+00
   1_adp:  0.4378 0.4982   6.247845e+00   6.295460e+00
   1_occ:  0.4373 0.4971   6.247177e+00   6.295209e+00
   2_bss:  0.4357 0.4969   6.249276e+00   6.295247e+00
   2_xyz:  0.3883 0.4616   6.168476e+00   6.256889e+00
   2_adp:  0.3724 0.4517   6.151536e+00   6.245181e+00
   2_occ:  0.3722 0.4519   6.150985e+00   6.245158e+00
   3_bss:  0.3723 0.4513   6.150523e+00   6.243592e+00
   3_xyz:  0.3057 0.3807   5.998679e+00   6.143600e+00
   3_adp:  0.2692 0.3642   5.934842e+00   6.112502e+00
   3_occ:  0.2691 0.3639   5.934107e+00   6.111943e+00
   4_bss:  0.2689 0.3631   5.932447e+00   6.110374e+00
   4_xyz:  0.2285 0.3114   5.793486e+00   5.999800e+00
   4_adp:  0.2109 0.2863   5.722344e+00   5.933617e+00
   4_occ:  0.2107 0.2863   5.721518e+00   5.933516e+00
   5_bss:  0.2109 0.2860   5.721004e+00   5.932699e+00
   5_xyz:  0.1787 0.2454   5.571854e+00   5.805127e+00
   5_adp:  0.1650 0.2313   5.509629e+00   5.750688e+00
   5_occ:  0.1649 0.2312   5.509421e+00   5.750438e+00
   5_bss:  0.1653 0.2314   5.508920e+00   5.750181e+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:  0.315  20.001   7.115   6.260   9.064   0.000   0.000   0.000
   1_xyz:  0.315  20.001   7.115   6.260   9.064   0.000   0.000   0.000
   1_adp:  0.315  20.001   7.115   6.260   9.064   0.000   0.000   0.000
   1_occ:  0.315  20.001   7.115   6.260   9.064   0.000   0.000   0.000
   2_bss:  0.355  70.619   3.356   2.543   4.687   0.000   0.000   0.000
   2_xyz:  0.355  70.619   3.356   2.543   4.687   0.000   0.000   0.000
   2_adp:  0.355  70.619   3.356   2.543   4.687   0.000   0.000   0.000
   2_occ:  0.355  70.619   3.356   2.543   4.687   0.000   0.000   0.000
   3_bss:  0.346  70.619   1.642   0.965   3.458   0.000   0.000   0.000
   3_xyz:  0.346  70.619   1.642   0.965   3.458   0.000   0.000   0.000
   3_adp:  0.346  70.619   1.642   0.965   3.458   0.000   0.000   0.000
   3_occ:  0.346  70.619   1.642   0.965   3.458   0.000   0.000   0.000
   4_bss:  0.337  70.619   1.028   0.230   2.405   0.000   0.000   0.000
   4_xyz:  0.337  70.619   1.028   0.230   2.405   0.000   0.000   0.000
   4_adp:  0.337  70.619   1.028   0.230   2.405   0.000   0.000   0.000
   4_occ:  0.337  70.619   1.028   0.230   2.405   0.000   0.000   0.000
   5_bss:  0.341  77.804   0.340  -0.620   1.863  -0.000   0.000   0.000
   5_xyz:  0.341  77.804   0.340  -0.620   1.863  -0.000   0.000   0.000
   5_adp:  0.341  77.804   0.340  -0.620   1.863  -0.000   0.000   0.000
   5_occ:  0.341  77.804   0.340  -0.620   1.863  -0.000   0.000   0.000
   5_bss:  0.332  80.234  -0.187  -1.127   1.314  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.972 0.2631  0.3217    92113.797
   1_bss:  68.448 0.2832  0.4310    92292.282
   1_xyz:  62.958 0.3544  0.5301    81973.381
   1_adp:  64.328 0.3360  0.5842    83881.309
   1_occ:  64.392 0.3351  0.5813    83915.658
   2_bss:  64.454 0.3342  0.5118    83700.957
   2_xyz:  55.791 0.4458  0.6781    66109.624
   2_adp:  53.205 0.4792  0.7347    62488.443
   2_occ:  53.200 0.4792  0.7339    62388.254
   3_bss:  52.992 0.4817  0.7013    61868.922
   3_xyz:  42.465 0.6113  0.8702    41436.882
   3_adp:  40.129 0.6396  0.8722    37689.121
   3_occ:  40.089 0.6400  0.8723    37583.924
   4_bss:  39.969 0.6413  0.8505    37302.717
   4_xyz:  33.370 0.7179  0.9285    26869.540
   4_adp:  29.641 0.7609  0.9445    22340.606
   4_occ:  29.620 0.7611  0.9439    22272.172
   5_bss:  29.549 0.7618  0.9218    22154.640
   5_xyz:  24.736 0.8131  0.9621    15946.523
   5_adp:  22.930 0.8321  0.9618    14135.750
   5_occ:  22.925 0.8321  0.9617    14120.541
   5_bss:  22.896 0.8323  0.9519    14096.344
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.4224e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.4224e+01
   1_xyz:   1.890  0.015  0.117 18.886  0.007  4.103   1.7780e-01
   1_adp:   1.890  0.015  0.117 18.886  0.007  4.103   1.7780e-01
   1_occ:   1.890  0.015  0.117 18.886  0.007  4.103   1.7780e-01
   2_bss:   1.890  0.015  0.117 18.886  0.007  4.103   1.7780e-01
   2_xyz:   1.278  0.009  0.087 17.605  0.005  4.105   1.1415e-01
   2_adp:   1.278  0.009  0.087 17.605  0.005  4.105   1.1415e-01
   2_occ:   1.278  0.009  0.087 17.605  0.005  4.105   1.1415e-01
   3_bss:   1.278  0.009  0.087 17.605  0.005  4.105   1.1415e-01
   3_xyz:   1.429  0.011  0.108 17.446  0.006  4.107   1.3319e-01
   3_adp:   1.429  0.011  0.108 17.446  0.006  4.107   1.3319e-01
   3_occ:   1.429  0.011  0.108 17.446  0.006  4.107   1.3319e-01
   4_bss:   1.429  0.011  0.108 17.446  0.006  4.107   1.3319e-01
   4_xyz:   1.097  0.009  0.078 15.987  0.005  4.127   8.2500e-02
   4_adp:   1.097  0.009  0.078 15.987  0.005  4.127   8.2500e-02
   4_occ:   1.097  0.009  0.078 15.987  0.005  4.127   8.2500e-02
   5_bss:   1.097  0.009  0.078 15.987  0.005  4.127   8.2500e-02
   5_xyz:   1.111  0.009  0.081 15.516  0.004  4.126   7.6312e-02
   5_adp:   1.111  0.009  0.081 15.516  0.004  4.126   7.6312e-02
   5_occ:   1.111  0.009  0.081 15.516  0.004  4.126   7.6312e-02
   5_bss:   1.111  0.009  0.081 15.516  0.004  4.126   7.6312e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0286e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0286e+00
   1_xyz:  14.675  0.190  0.481 85.247  0.036  2.102   1.1726e-01
   1_adp:  14.675  0.190  0.481 85.247  0.036  2.102   1.1726e-01
   1_occ:  14.675  0.190  0.481 85.247  0.036  2.102   1.1726e-01
   2_bss:  14.675  0.190  0.481 85.247  0.036  2.102   1.1726e-01
   2_xyz:   7.634  0.075  0.330 84.005  0.040  1.901   9.0975e-02
   2_adp:   7.634  0.075  0.330 84.005  0.040  1.901   9.0975e-02
   2_occ:   7.634  0.075  0.330 84.005  0.040  1.901   9.0975e-02
   3_bss:   7.634  0.075  0.330 84.005  0.040  1.901   9.0975e-02
   3_xyz:   8.604  0.071  0.443 86.908  0.050  2.158   1.5193e-01
   3_adp:   8.604  0.071  0.443 86.908  0.050  2.158   1.5193e-01
   3_occ:   8.604  0.071  0.443 86.908  0.050  2.158   1.5193e-01
   4_bss:   8.604  0.071  0.443 86.908  0.050  2.158   1.5193e-01
   4_xyz:   8.395  0.073  0.276 87.735  0.053  2.199   1.4117e-01
   4_adp:   8.395  0.073  0.276 87.735  0.053  2.199   1.4117e-01
   4_occ:   8.395  0.073  0.276 87.735  0.053  2.199   1.4117e-01
   5_bss:   8.395  0.073  0.276 87.735  0.053  2.199   1.4117e-01
   5_xyz:   8.026  0.061  0.245 88.518  0.043  2.269   4.2631e-02
   5_adp:   8.026  0.061  0.245 88.518  0.043  2.269   4.2631e-02
   5_occ:   8.026  0.061  0.245 88.518  0.043  2.269   4.2631e-02
   5_bss:   8.026  0.061  0.245 88.518  0.043  2.269   4.2631e-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: 109.90   0.00  19.83  86.74   0.00  18.68 109.90   0.00  26.09
   1_occ: 109.90   0.00  19.83  86.74   0.00  18.68 109.90   0.00  26.09
   2_bss: 109.90   0.00  19.83  86.74   0.00  18.68 109.90   0.00  26.09
   2_xyz: 109.90   0.00  19.83  86.74   0.00  18.68 109.90   0.00  26.09
   2_adp: 101.94   0.00  19.15  81.09   0.00  17.43 101.94   0.00  28.54
   2_occ: 101.94   0.00  19.15  81.09   0.00  17.43 101.94   0.00  28.54
   3_bss: 101.94   0.00  19.15  81.09   0.00  17.43 101.94   0.00  28.54
   3_xyz: 101.94   0.00  19.15  81.09   0.00  17.43 101.94   0.00  28.54
   3_adp: 107.59   0.00  19.80 100.89   0.00  15.90 107.59   0.00  40.99
   3_occ: 107.59   0.00  19.80 100.89   0.00  15.90 107.59   0.00  40.99
   4_bss: 107.59   0.00  19.80 100.89   0.00  15.90 107.59   0.00  40.99
   4_xyz: 107.59   0.00  19.80 100.89   0.00  15.90 107.59   0.00  40.99
   4_adp: 105.63   0.00  18.34 102.00   0.00  13.64 105.63   0.00  43.93
   4_occ: 105.63   0.00  18.34 102.00   0.00  13.64 105.63   0.00  43.93
   5_bss: 105.63   0.00  18.34 102.00   0.00  13.64 105.63   0.00  43.93
   5_xyz: 105.63   0.00  18.34 102.00   0.00  13.64 105.63   0.00  43.93
   5_adp: 112.10   0.00  18.48 112.10   0.00  12.62 108.65   3.74  50.40
   5_occ: 112.10   0.00  18.48 112.10   0.00  12.62 108.65   3.74  50.40
   5_bss: 112.34   0.23  18.71 112.34   0.23  12.85 108.88   3.98  50.63
------------------------------------------------------------------------
 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:    1.312    0.031    0.420
   1_adp:    1.312    0.031    0.420
   1_occ:    1.312    0.031    0.420
   2_bss:    1.312    0.031    0.420
   2_xyz:    1.799    0.016    0.603
   2_adp:    1.799    0.016    0.603
   2_occ:    1.799    0.016    0.603
   3_bss:    1.799    0.016    0.603
   3_xyz:    2.087    0.038    0.808
   3_adp:    2.087    0.038    0.808
   3_occ:    2.087    0.038    0.808
   4_bss:    2.087    0.038    0.808
   4_xyz:    1.952    0.040    0.895
   4_adp:    1.952    0.040    0.895
   4_occ:    1.952    0.040    0.895
   5_bss:    1.952    0.040    0.895
   5_xyz:    2.030    0.059    0.964
   5_adp:    2.030    0.059    0.964
   5_occ:    2.030    0.059    0.964
   5_bss:    2.030    0.059    0.964
------------------------------------------------------------------------

CPU time actual refinement: 355.02


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/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_1231/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1231/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 354.87 
  Macro-tasks:
    bulk solvent and scale       = 48.78  
    individual site refinement   = 149.13 
    weights calculation          = 33.80  
    collect and process          = 6.32   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 238.16 
  Micro-tasks:
    mask                            = 3.09   
    f_calc                          = 109.45 
    alpha_beta                      = 8.42   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 118.64 
    fmodel                         = 7.77   
    r_factors                      = 0.37   
    phase_errors                   = 9.42   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 258.55 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.058 micro seconds
Total CPU time: 6.14 minutes
from_scatterers_fft:    596 calls, 109.08 s
gradients_fft:          542 calls, 105.94 s

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

# Date 2008-01-16 Time 03:31:49 PST -0800 (1200483109.35 s)
Start R-work = 0.5284, R-free = 0.5220 (no bulk solvent and anisotropic scale)
Final R-work = 0.1800, R-free = 0.2468 (no bulk solvent and anisotropic scale)

Start R-work = 0.5220, R-free = 0.5146
Final R-work = 0.1653, R-free = 0.2314