# Date 2008-01-16 Time 03:38:43 PST -0800 (1200483523.02 s)
#phil __OFF__

Command line arguments: "../1321.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 15936
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1321

-------------------------------------------------------------------------------
  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, 48.1033, 84.6622, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.76, per 1000 atoms: 0.98


================================== 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, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1768 1.9616
Completeness in resolution range: 0.904929
Completeness with d_max=infinity: 0.902303

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1768
                             d_min =   1.9616

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, 48.1033, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1768 1.9616
Completeness in resolution range: 0.904929
Completeness with d_max=infinity: 0.902303

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1772 -  4.1991 [2276/2305]  2049   227  10.0%
  bin  2:  4.1991 -  3.3447 [2174/2197]  1957   217  10.0%
  bin  3:  3.3447 -  2.9253 [2143/2168]  1925   218  10.2%
  bin  4:  2.9253 -  2.6594 [2148/2174]  1940   208   9.7%
  bin  5:  2.6594 -  2.4697 [2108/2142]  1899   209   9.9%
  bin  6:  2.4697 -  2.3246 [2111/2139]  1894   217  10.3%
  bin  7:  2.3246 -  2.2086 [2099/2135]  1884   215  10.2%
  bin  8:  2.2086 -  2.1127 [2091/2133]  1884   207   9.9%
  bin  9:  2.1127 -  2.0315 [1926/2140]  1736   190   9.9%
  bin 10:  2.0315 -  1.9616 [ 513/2114]   462    51   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/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: 0.11 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:
        1.30 -     2.02: 15
        2.02 -     2.74: 267
        2.74 -     3.46: 4561
        3.46 -     4.18: 9321
        4.18 -     4.90: 13908
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.300 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.367 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.367 3.120 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.380 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.591 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28067 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_1321/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/model_refine_001.geo

CPU time processing inputs: 7.89


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


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


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


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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5220   r_free= 0.5102   ksol= 0.00   Bsol= 0.00   scale= 0.752    |
|                                                                             |
| 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:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.318702                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6843 0.99   1478  167 0.4409 0.4484      6.6871      6.6765|
|  2:  4.6843 -  3.7363 0.99   1420  158 0.4690 0.4893      6.8896      6.9512|
|  3:  3.7363 -  3.2694 0.99   1380  145 0.5116 0.4509      6.7312      6.6849|
|  4:  3.2694 -  2.9729 0.98   1389  166 0.5331 0.4816      6.5511      6.5234|
|  5:  2.9729 -  2.7612 0.99   1370  146 0.5553 0.5746        6.39      6.3645|
|  6:  2.7612 -  2.5993 0.99   1372  159 0.5521 0.4905      6.3002      6.2094|
|  7:  2.5993 -  2.4697 0.98   1361  138 0.5495 0.5221      6.2495      6.2127|
|  8:  2.4697 -  2.3626 0.98   1353  152 0.5497 0.5897      6.1445      6.1955|
|  9:  2.3626 -  2.2719 0.99   1353  153 0.5593 0.5453      6.1587      6.1243|
| 10:  2.2719 -  2.1938 0.99   1348  160 0.5328 0.5337       6.081      6.1145|
| 11:  2.1938 -  2.1254 0.97   1346  138 0.5336 0.5434      6.0161      5.9886|
| 12:  2.1254 -  2.0648 0.98   1330  145 0.5457 0.5227      5.9331      5.9618|
| 13:  2.0648 -  2.0105 0.67    906  114 0.5661 0.5576      5.8623      5.8541|
| 14:  2.0105 -  1.9616 0.16    224   18 0.5842 0.5022      5.7873      5.7309|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6843  1478   167  0.61  41.77   0.77     0.65     101993.95|
|  2:  4.6843 -  3.7363  1420   158  0.60  43.99   0.82     0.66     146528.22|
|  3:  3.7363 -  3.2694  1380   145  0.46  55.20   0.77     0.58     155544.38|
|  4:  3.2694 -  2.9729  1389   166  0.35  63.52   0.74     0.47     134010.48|
|  5:  2.9729 -  2.7612  1370   146  0.27  70.02   0.69     0.35     103925.01|
|  6:  2.7612 -  2.5993  1372   159  0.27  70.09   0.70     0.33      84592.48|
|  7:  2.5993 -  2.4697  1361   138  0.24  72.09   0.70     0.28      73502.97|
|  8:  2.4697 -  2.3626  1353   152  0.22  73.40   0.68     0.28      68747.19|
|  9:  2.3626 -  2.2719  1353   153  0.16  77.94   0.71     0.19      63393.16|
| 10:  2.2719 -  2.1938  1348   160  0.14  79.62   0.73     0.17      60631.86|
| 11:  2.1938 -  2.1254  1346   138  0.13  80.70   0.75     0.16      55077.82|
| 12:  2.1254 -  2.0648  1330   145  0.15  78.67   0.71     0.21      50469.63|
| 13:  2.0648 -  2.0105   906   114  0.16  77.84   0.69     0.22      42101.47|
| 14:  2.0105 -  1.9616   224    18  0.13  80.43   0.66     0.17      36791.12|
|alpha:            min =        0.16 max =            0.66 mean =         0.35|
|beta:             min =    36791.12 max =       155544.38 mean =     88839.86|
|figures of merit: min =        0.00 max =            1.00 mean =         0.29|
|phase err.(work): min =        0.00 max =           90.00 mean =        67.65|
|phase err.(test): min =        0.00 max =           89.96 mean =        67.53|
|-----------------------------------------------------------------------------|

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

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 1
total                    = 1

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 29.561344             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.378   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.880921              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.213   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.914 -  1.312:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.312 -  1.711:        8 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.711 -  2.109:       70 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.109 -  2.508:      419 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.508 -  2.907:     1182 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.907 -  3.305:     2358 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.305 -  3.704:     3853 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.704 -  4.103:     5178 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.103 -  4.501:     6837 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.501 -  4.900:     8177 |
|-----------------------------------------------------------------------------|
|-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 |       54.126 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  0.914 |       2.442 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    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 = 12.187)------------------------------------------|
|    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 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5238   r_free= 0.5160   ksol= 0.00   Bsol= 0.00   scale= 0.725    |
|                                                                             |
| 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:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.319164                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5156   r_free= 0.5024   ksol= 0.28   Bsol= 6.50   scale= 0.926    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.64,10.01,6.55,0.00,0.00,0.00); trace/3= 8.07                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.317058                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.017690             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.133   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.218112              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.747   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5156      final r-factor (work) = 0.4732          |
| start r-factor (free) = 0.5024      final r-factor (free) = 0.4881          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 126.7963 = 23.02 * 0.50 * 6.3143 + 1.00 * 54.1255                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.4139 = 23.02 * 0.50 * 6.2773 + 1.00 * 0.1695                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4732      final r-factor (work) = 0.4417          |
| start r-factor (free) = 0.4881      final r-factor (free) = 0.4871          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.9385 = 2.22 * 1.00 * 6.2773 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.8828 = 2.22 * 1.00 * 6.2484 + 1.00 * 0.0232                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    138.33  19.08    None  None   None       |
|    all(noH): 2823   0      0.00    138.33  19.08    None  None   None       |
|    Sol.    : 438    0      0.00    138.33  27.28    None  None   None       |
|    Mac.    : 2385   0      0.00    94.43   17.58    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.833: 1264   |   5:    69.166 -  82.999:   26        |
|      1:    13.833 -  27.666:  937   |   6:    82.999 -  96.832:   13        |
|      2:    27.666 -  41.500:  392   |   7:    96.832 - 110.665:    4        |
|      3:    41.500 -  55.333:  139   |   8:   110.665 - 124.498:    2        |
|      4:    55.333 -  69.166:   44   |   9:   124.498 - 138.332:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4417 r_free = 0.4871             target_work(ml) = 6.168         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4417 r_free = 0.4863             target_work(ml) = 6.167         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4417   r_free= 0.4863   ksol= 0.28   Bsol= 6.50   scale= 1.102    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.64,10.01,6.55,0.00,0.00,0.00); trace/3= 8.07                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.167251                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4404   r_free= 0.4824   ksol= 0.30   Bsol= 50.00   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.04,5.38,3.62,0.00,0.00,0.00); trace/3= 4.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.242127                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.231719             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.458  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.883702              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.227  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4404      final r-factor (work) = 0.3988          |
| start r-factor (free) = 0.4824      final r-factor (free) = 0.4655          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.6210 = 14.23 * 0.50 * 6.2469 + 1.00 * 0.1693                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.2498 = 14.23 * 0.50 * 6.2029 + 1.00 * 0.1106                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3988      final r-factor (work) = 0.3943          |
| start r-factor (free) = 0.4655      final r-factor (free) = 0.4628          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5056 = 0.88 * 1.00 * 6.2029 + 1.00 * 0.0240                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4789 = 0.88 * 1.00 * 6.1870 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.26  18.00    None  None   None       |
|    all(noH): 2823   0      0.00    134.26  18.00    None  None   None       |
|    Sol.    : 438    0      0.00    134.26  26.37    None  None   None       |
|    Mac.    : 2385   0      0.00    83.21   16.46    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 -  13.426: 1268   |   5:    67.132 -  80.558:   17        |
|      1:    13.426 -  26.853: 1046   |   6:    80.558 -  93.984:    4        |
|      2:    26.853 -  40.279:  354   |   7:    93.984 - 107.411:    2        |
|      3:    40.279 -  53.705:   91   |   8:   107.411 - 120.837:    1        |
|      4:    53.705 -  67.132:   38   |   9:   120.837 - 134.263:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3943 r_free = 0.4628             target_work(ml) = 6.184         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3939 r_free = 0.4638             target_work(ml) = 6.184         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3939   r_free= 0.4638   ksol= 0.30   Bsol= 50.00   scale= 1.056   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.04,5.38,3.62,0.00,0.00,0.00); trace/3= 4.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.184122                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3937   r_free= 0.4618   ksol= 0.31   Bsol= 50.00   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.15,3.07,2.07,0.00,0.00,0.00); trace/3= 2.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.185368                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.078514             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.374  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.934676              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.478  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3937      final r-factor (work) = 0.3383          |
| start r-factor (free) = 0.4618      final r-factor (free) = 0.4232          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.9511 = 17.08 * 0.50 * 6.1879 + 1.00 * 0.1111                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.5453 = 17.08 * 0.50 * 6.1390 + 1.00 * 0.1228                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3383      final r-factor (work) = 0.3196          |
| start r-factor (free) = 0.4232      final r-factor (free) = 0.4088          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7562 = 0.93 * 1.00 * 6.1390 + 1.00 * 0.0183                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6863 = 0.93 * 1.00 * 6.0699 + 1.00 * 0.0130                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.67  17.49    None  None   None       |
|    all(noH): 2823   0      0.00    126.67  17.49    None  None   None       |
|    Sol.    : 438    0      0.00    126.67  30.45    None  None   None       |
|    Mac.    : 2385   0      0.00    82.88   15.11    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.667: 1297   |   5:    63.333 -  76.000:   15        |
|      1:    12.667 -  25.333:  901   |   6:    76.000 -  88.666:    7        |
|      2:    25.333 -  38.000:  400   |   7:    88.666 - 101.333:    2        |
|      3:    38.000 -  50.666:  148   |   8:   101.333 - 113.999:    1        |
|      4:    50.666 -  63.333:   50   |   9:   113.999 - 126.666:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3196 r_free = 0.4088             target_work(ml) = 6.055         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3194 r_free = 0.4089             target_work(ml) = 6.054         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3194   r_free= 0.4089   ksol= 0.31   Bsol= 50.00   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.15,3.07,2.07,0.00,0.00,0.00); trace/3= 2.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.054412                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3198   r_free= 0.4073   ksol= 0.31   Bsol= 50.00   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.72,2.50,1.32,0.00,0.00,0.00); trace/3= 1.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.052693                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.625324              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.547  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.029212              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 158.458  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3198      final r-factor (work) = 0.2807          |
| start r-factor (free) = 0.4073      final r-factor (free) = 0.3574          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.2670 = 7.63 * 0.50 * 6.0704 + 1.00 * 0.1228                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.0012 = 7.63 * 0.50 * 6.0130 + 1.00 * 0.0758                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2807      final r-factor (work) = 0.2628          |
| start r-factor (free) = 0.3574      final r-factor (free) = 0.3467          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2017 = 1.03 * 1.00 * 6.0130 + 1.00 * 0.0131                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1133 = 1.03 * 1.00 * 5.9234 + 1.00 * 0.0169                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    124.62  17.89    None  None   None       |
|    all(noH): 2823   0      0.00    124.62  17.89    None  None   None       |
|    Sol.    : 438    0      0.00    124.62  36.67    None  None   None       |
|    Mac.    : 2385   0      0.00    94.06   14.44    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.462: 1359   |   5:    62.310 -  74.772:   38        |
|      1:    12.462 -  24.924:  794   |   6:    74.772 -  87.234:   15        |
|      2:    24.924 -  37.386:  340   |   7:    87.234 -  99.696:    5        |
|      3:    37.386 -  49.848:  183   |   8:    99.696 - 112.159:    1        |
|      4:    49.848 -  62.310:   86   |   9:   112.159 - 124.621:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2628 r_free = 0.3467             target_work(ml) = 5.909         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2627 r_free = 0.3464             target_work(ml) = 5.908         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2627   r_free= 0.3464   ksol= 0.31   Bsol= 50.00   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.72,2.50,1.32,0.00,0.00,0.00); trace/3= 1.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.907800                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2627   r_free= 0.3472   ksol= 0.33   Bsol= 68.19   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.99,1.75,0.56,0.00,0.00,0.00); trace/3= 1.10                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.907814                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.963701              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.316  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.933534              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.784  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2627      final r-factor (work) = 0.2160          |
| start r-factor (free) = 0.3472      final r-factor (free) = 0.2911          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.6211 = 8.96 * 0.50 * 5.9228 + 1.00 * 0.0762                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.2557 = 8.96 * 0.50 * 5.8371 + 1.00 * 0.0948                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2160      final r-factor (work) = 0.1977          |
| start r-factor (free) = 0.2911      final r-factor (free) = 0.2670          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4660 = 0.93 * 1.00 * 5.8371 + 1.00 * 0.0169                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.3351 = 0.93 * 1.00 * 5.6981 + 1.00 * 0.0157                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    123.17  17.42    None  None   None       |
|    all(noH): 2823   0      0.00    123.17  17.42    None  None   None       |
|    Sol.    : 438    0      3.10    123.17  43.06    None  None   None       |
|    Mac.    : 2385   0      0.00    100.38  12.70    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.317: 1539   |   5:    61.584 -  73.901:   53        |
|      1:    12.317 -  24.634:  685   |   6:    73.901 -  86.218:   25        |
|      2:    24.634 -  36.950:  232   |   7:    86.218 -  98.534:   13        |
|      3:    36.950 -  49.267:  161   |   8:    98.534 - 110.851:    2        |
|      4:    49.267 -  61.584:  112   |   9:   110.851 - 123.168:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1977 r_free = 0.2670             target_work(ml) = 5.657         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1975 r_free = 0.2669             target_work(ml) = 5.657         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1975   r_free= 0.2669   ksol= 0.33   Bsol= 68.19   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.99,1.75,0.56,0.00,0.00,0.00); trace/3= 1.10                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.657093                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6843 0.99   1478  167 0.1152 0.1744      5.6022      5.8474|
|  2:  4.6843 -  3.7363 0.99   1420  158 0.1283 0.1882      5.8262      6.1646|
|  3:  3.7363 -  3.2694 0.99   1380  145 0.1740 0.2578      5.9308      6.2516|
|  4:  3.2694 -  2.9729 0.98   1389  166 0.2231 0.2870      5.9381      6.1482|
|  5:  2.9729 -  2.7612 0.99   1370  146 0.2348 0.3088      5.8244      5.9551|
|  6:  2.7612 -  2.5993 0.99   1372  159 0.2215 0.3088      5.7026      5.8618|
|  7:  2.5993 -  2.4697 0.98   1361  138 0.2271 0.2912      5.6739      5.8432|
|  8:  2.4697 -  2.3626 0.98   1353  152 0.2472 0.3076      5.6522      5.8939|
|  9:  2.3626 -  2.2719 0.99   1353  153 0.2311 0.3339      5.5931      5.7537|
| 10:  2.2719 -  2.1938 0.99   1348  160 0.2349 0.2989       5.566      5.7719|
| 11:  2.1938 -  2.1254 0.97   1346  138 0.2179 0.2990      5.4554      5.6517|
| 12:  2.1254 -  2.0648 0.98   1330  145 0.2287 0.3128      5.4017      5.6046|
| 13:  2.0648 -  2.0105 0.67    906  114 0.2245 0.2860      5.2989      5.5175|
| 14:  2.0105 -  1.9616 0.16    224   18 0.2299 0.2379      5.2555       5.371|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6843  1478   167  0.90  13.93   0.96     0.92      13260.04|
|  2:  4.6843 -  3.7363  1420   158  0.90  14.93   1.03     0.99      20314.19|
|  3:  3.7363 -  3.2694  1380   145  0.84  22.15   1.07     1.05      29898.81|
|  4:  3.2694 -  2.9729  1389   166  0.77  28.79   1.02     0.94      31008.89|
|  5:  2.9729 -  2.7612  1370   146  0.75  30.37   1.04     0.99      26168.82|
|  6:  2.7612 -  2.5993  1372   159  0.76  30.21   1.00     0.91      21017.83|
|  7:  2.5993 -  2.4697  1361   138  0.76  29.78   1.02     0.94      19115.27|
|  8:  2.4697 -  2.3626  1353   152  0.73  32.49   1.02     0.93      19383.87|
|  9:  2.3626 -  2.2719  1353   153  0.73  32.87   1.04     0.92      17189.69|
| 10:  2.2719 -  2.1938  1348   160  0.75  31.32   1.00     0.86      14895.78|
| 11:  2.1938 -  2.1254  1346   138  0.76  30.80   1.02     0.93      13655.09|
| 12:  2.1254 -  2.0648  1330   145  0.75  31.61   1.02     0.95      12276.07|
| 13:  2.0648 -  2.0105   906   114  0.74  32.02   1.00     0.93      10293.31|
| 14:  2.0105 -  1.9616   224    18  0.73  32.78   1.00     0.96       9316.44|
|alpha:            min =        0.86 max =            1.05 mean =         0.94|
|beta:             min =     9316.44 max =        31008.89 mean =     19237.83|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.98 mean =        27.59|
|phase err.(test): min =        0.00 max =           89.61 mean =        26.10|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1976   r_free= 0.2667   ksol= 0.33   Bsol= 64.33   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.16,0.53,-0.37,0.00,-0.00,-0.00); trace/3= 0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.657908                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1976   r_free= 0.2667   ksol= 0.33   Bsol= 64.33   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.16,0.53,-0.37,0.00,-0.00,-0.00); trace/3= 0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.657908                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1772 -  4.6843 0.99   1478  167 0.1198 0.1751      5.6143      5.8446|
|  2:  4.6843 -  3.7363 0.99   1420  158 0.1292 0.1895       5.827       6.169|
|  3:  3.7363 -  3.2694 0.99   1380  145 0.1736 0.2578      5.9312       6.247|
|  4:  3.2694 -  2.9729 0.98   1389  166 0.2232 0.2865      5.9374      6.1456|
|  5:  2.9729 -  2.7612 0.99   1370  146 0.2345 0.3083      5.8236      5.9543|
|  6:  2.7612 -  2.5993 0.99   1372  159 0.2213 0.3087      5.7018      5.8615|
|  7:  2.5993 -  2.4697 0.98   1361  138 0.2270 0.2913      5.6734      5.8438|
|  8:  2.4697 -  2.3626 0.98   1353  152 0.2471 0.3076      5.6519      5.8931|
|  9:  2.3626 -  2.2719 0.99   1353  153 0.2310 0.3337      5.5929      5.7543|
| 10:  2.2719 -  2.1938 0.99   1348  160 0.2348 0.2989       5.565      5.7712|
| 11:  2.1938 -  2.1254 0.97   1346  138 0.2179 0.2998      5.4552      5.6523|
| 12:  2.1254 -  2.0648 0.98   1330  145 0.2288 0.3132      5.4025      5.6065|
| 13:  2.0648 -  2.0105 0.67    906  114 0.2245 0.2856      5.2991      5.5173|
| 14:  2.0105 -  1.9616 0.16    224   18 0.2302 0.2382      5.2549        5.37|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1772 -  4.6843  1478   167  0.91  13.69   0.95     0.92      12999.86|
|  2:  4.6843 -  3.7363  1420   158  0.90  14.82   1.02     0.99      20212.76|
|  3:  3.7363 -  3.2694  1380   145  0.84  22.11   1.05     1.04      29959.92|
|  4:  3.2694 -  2.9729  1389   166  0.77  28.67   1.01     0.92      30883.62|
|  5:  2.9729 -  2.7612  1370   146  0.76  30.27   1.02     0.98      26053.33|
|  6:  2.7612 -  2.5993  1372   159  0.76  30.11   0.98     0.89      20951.16|
|  7:  2.5993 -  2.4697  1361   138  0.77  29.76   0.99     0.92      19099.54|
|  8:  2.4697 -  2.3626  1353   152  0.74  32.45   0.99     0.91      19356.67|
|  9:  2.3626 -  2.2719  1353   153  0.73  32.85   1.01     0.90      17203.47|
| 10:  2.2719 -  2.1938  1348   160  0.75  31.27   0.97     0.83      14869.82|
| 11:  2.1938 -  2.1254  1346   138  0.76  30.78   0.99     0.90      13662.93|
| 12:  2.1254 -  2.0648  1330   145  0.75  31.62   0.99     0.92      12298.97|
| 13:  2.0648 -  2.0105   906   114  0.74  32.02   0.96     0.90      10298.63|
| 14:  2.0105 -  1.9616   224    18  0.73  32.80   0.97     0.92       9301.29|
|alpha:            min =        0.83 max =            1.04 mean =         0.93|
|beta:             min =     9301.29 max =        30883.62 mean =     19186.77|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.99 mean =        27.52|
|phase err.(test): min =        0.00 max =           89.57 mean =        26.04|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.187)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.49    123.66  17.91    None  None   None       |
|    all(noH): 2823   0      0.49    123.66  17.91    None  None   None       |
|    Sol.    : 438    0      3.59    123.66  43.56    None  None   None       |
|    Mac.    : 2385   0      0.49    100.87  13.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.493 -  12.809: 1539   |   5:    62.076 -  74.393:   53        |
|      1:    12.809 -  25.126:  685   |   6:    74.393 -  86.710:   25        |
|      2:    25.126 -  37.443:  232   |   7:    86.710 -  99.027:   13        |
|      3:    37.443 -  49.760:  161   |   8:    99.027 - 111.344:    2        |
|      4:    49.760 -  62.076:  112   |   9:   111.344 - 123.660:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 356         
Filter by distance & map next to the model:
   mapped sites are within: 0.766 - 4.733
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 354 from: 356
   mapped sites are within: 0.766 - 4.733

peak=    9.316 closest distance to " O   HOH Z 399 " =    1.795
peak=    7.787 closest distance to " O   PHE A  61 " =    1.076
peak=    6.898 closest distance to " O   HOH Z  41 " =    1.957
peak=    6.632 closest distance to " O   HOH Z 256 " =    1.175
peak=    6.618 closest distance to " O   HOH Z 117 " =    1.453
peak=    6.484 closest distance to " C   TYR A  30 " =    1.158
peak=    6.304 closest distance to " O   GLN A  55 " =    1.083
peak=    6.293 closest distance to " O   HOH Z 103 " =    1.267
peak=    5.992 closest distance to " N   VAL A  67 " =    1.209
peak=    5.914 closest distance to " O   THR A  29 " =    1.045
peak=    5.620 closest distance to " CD  ARG A 269 " =    1.105
peak=    5.614 closest distance to " O   SER A  62 " =    1.133
peak=    5.544 closest distance to " NH2 ARG A 269 " =    1.087
peak=    5.450 closest distance to " O   HOH Z 414 " =    1.565
peak=    5.410 closest distance to " N   PHE A  61 " =    0.951
peak=    5.390 closest distance to " N   ASP A 298 " =    1.112
peak=    5.269 closest distance to " O   ASP A  65 " =    0.967
peak=    5.264 closest distance to " CB  SER A  26 " =    1.153
peak=    5.254 closest distance to " CG  GLN A  77 " =    1.211
peak=    5.240 closest distance to " O   HOH Z 138 " =    1.109
peak=    5.216 closest distance to " OD2 ASP A  65 " =    1.344
peak=    5.194 closest distance to " NH2 ARG A  66 " =    2.098
peak=    5.168 closest distance to " N   ASN A  74 " =    1.155
peak=    5.104 closest distance to " NH1 ARG A 269 " =    1.313
peak=    5.063 closest distance to " ND2 ASN A  74 " =    1.031
peak=    5.059 closest distance to " C   ALA A 299 " =    1.036
peak=    5.047 closest distance to " O   LEU A  25 " =    1.187
peak=    5.030 closest distance to " N   ARG A 275 " =    0.906
peak=    5.017 closest distance to " O   HOH Z  57 " =    1.233
peak=    5.014 closest distance to " CB  ASP A  65 " =    1.155
peak=    4.956 closest distance to " O   ARG A  56 " =    1.016
peak=    4.914 closest distance to " O   ARG A 275 " =    0.913
peak=    4.880 closest distance to " OG  SER A  32 " =    1.263
peak=    4.877 closest distance to " O   HOH Z 192 " =    2.396
peak=    4.857 closest distance to " O   HOH Z 279 " =    1.274
peak=    4.845 closest distance to " O   HOH Z 159 " =    1.475
peak=    4.813 closest distance to " O   ASP A 298 " =    0.953
peak=    4.804 closest distance to " CB  PHE A  61 " =    1.088
peak=    4.796 closest distance to " O   HOH Z 131 " =    1.274
peak=    4.779 closest distance to " CG1 ILE A 234 " =    1.546
peak=    4.713 closest distance to " OD1 ASN A  60 " =    0.973
peak=    4.649 closest distance to " CD  LYS A 289 " =    1.195
peak=    4.630 closest distance to " CB  LEU A   5 " =    1.700
peak=    4.628 closest distance to " OG  SER A 276 " =    0.979
peak=    4.586 closest distance to " O   GLY A 267 " =    0.933
peak=    4.573 closest distance to " O   HOH Z 342 " =    1.083
peak=    4.546 closest distance to " CB  SER A  63 " =    1.259
peak=    4.518 closest distance to " CG  GLU A 277 " =    2.923
peak=    4.513 closest distance to " CG1BVAL A 121 " =    1.554
peak=    4.482 closest distance to " N   ARG A  56 " =    0.942
peak=    4.475 closest distance to " O   HOH Z 190 " =    1.059
peak=    4.475 closest distance to " O   HOH Z  69 " =    1.808
peak=    4.455 closest distance to " O   PRO A  54 " =    0.938
peak=    4.447 closest distance to " OD2 ASP A 270 " =    1.052
peak=    4.443 closest distance to " CA  ARG A  66 " =    1.424
peak=    4.429 closest distance to " C   VAL A 121 " =    1.059
peak=    4.378 closest distance to " CG2 VAL A 268 " =    1.366
peak=    4.363 closest distance to " CE1 TYR A 116 " =    0.998
peak=    4.340 closest distance to " NE2 GLN A  89 " =    1.232
peak=    4.328 closest distance to " NE2 HIS A 115 " =    0.904
peak=    4.320 closest distance to " N   GLU A 277 " =    1.128
peak=    4.319 closest distance to " O   HOH Z   9 " =    2.326
peak=    4.297 closest distance to " N   TYR A 169 " =    1.419
peak=    4.295 closest distance to " NZ  LYS A  76 " =    0.975
peak=    4.281 closest distance to " CB  ASN A 285 " =    1.100
peak=    4.280 closest distance to " O   HOH Z 180 " =    1.172
peak=    4.254 closest distance to " OG1 THR A  31 " =    1.003
peak=    4.245 closest distance to " C   PRO A  54 " =    0.851
peak=    4.228 closest distance to " CG2 VAL A 230 " =    1.071
peak=    4.203 closest distance to " O   HOH Z  54 " =    1.599
peak=    4.194 closest distance to " O   HOH Z 102 " =    1.815
peak=    4.177 closest distance to " CD1 ILE A 263 " =    1.163
peak=    4.130 closest distance to " CB  ALA A 137 " =    1.368
peak=    4.112 closest distance to " CG1 VAL A 153 " =    1.459
peak=    4.110 closest distance to " CD1 TRP A 274 " =    1.114
peak=    4.103 closest distance to " N   THR A 221 " =    0.829
peak=    4.094 closest distance to " CG2 VAL A  67 " =    1.038
peak=    4.077 closest distance to " CB  ALA A 244 " =    1.278
peak=    4.073 closest distance to " CB  ILE A 263 " =    0.977
peak=    4.061 closest distance to " O   HOH Z 391 " =    1.486
peak=    4.059 closest distance to " N   ASP A 286 " =    1.194
peak=    4.050 closest distance to " O   HOH Z 378 " =    1.626
peak=    4.048 closest distance to " CB  GLN A  73 " =    1.164
peak=    4.044 closest distance to " O   HOH Z 352 " =    1.622
peak=    4.041 closest distance to " CB  SER A  62 " =    1.434
peak=    4.038 closest distance to " O   HOH Z  99 " =    2.185
peak=    4.037 closest distance to " CB  ASN A 187 " =    1.346
peak=    4.026 closest distance to " O   HOH Z 410 " =    1.074
peak=    4.024 closest distance to " O   HOH Z 422 " =    1.443
peak=    4.018 closest distance to " N   THR A   4 " =    1.206
peak=    4.014 closest distance to " O   HOH Z  37 " =    2.215
peak=    4.006 closest distance to " O   HOH Z 182 " =    2.507
peak=    4.006 closest distance to " CE1 TYR A 186 " =    1.154
peak=    4.001 closest distance to " O   HOH Z 393 " =    4.462
peak=    3.995 closest distance to " CB  LYS A  76 " =    1.264
peak=    3.994 closest distance to " OH  TYR A 247 " =    1.118
peak=    3.985 closest distance to " CG2 VAL A 296 " =    1.277
peak=    3.978 closest distance to " O   HOH Z 377 " =    1.111
peak=    3.952 closest distance to " N   VAL A 265 " =    1.017
peak=    3.933 closest distance to " CA  ILE A 120 " =    1.084
peak=    3.930 closest distance to " O   HOH Z 404 " =    1.652
peak=    3.927 closest distance to " CA  ARG A  36 " =    1.179
peak=    3.921 closest distance to " CB  TRP A 266 " =    0.997
peak=    3.907 closest distance to " CG1 ILE A 120 " =    1.417
peak=    3.905 closest distance to " O   HOH Z 189 " =    2.747
peak=    3.891 closest distance to " CB  GLN A  88 " =    1.454
peak=    3.873 closest distance to " CA  ALA A 160 " =    1.163
peak=    3.867 closest distance to " OG1 THR A  29 " =    1.043
peak=    3.864 closest distance to " O   HOH Z 417 " =    1.852
peak=    3.859 closest distance to " OD1 ASN A 301 " =    1.106
peak=    3.849 closest distance to " O   HOH Z 125 " =    1.857
peak=    3.832 closest distance to " O   HOH Z 178 " =    1.549
peak=    3.818 closest distance to " CG  ARG A 138 " =    1.340
peak=    3.816 closest distance to " O   HOH Z  41 " =    1.258
peak=    3.805 closest distance to " CB  ALA A 114 " =    1.058
peak=    3.805 closest distance to " CG  PRO A 280 " =    1.134
peak=    3.804 closest distance to " CG  GLN A 183 " =    1.360
peak=    3.803 closest distance to " O   HOH Z 209 " =    1.772
peak=    3.801 closest distance to " CG  GLU A  37 " =    1.232
peak=    3.798 closest distance to " CD  ARG A 269 " =    1.050
peak=    3.796 closest distance to " CD2 TYR A  68 " =    1.028
peak=    3.795 closest distance to " O   HOH Z 278 " =    1.478
peak=    3.794 closest distance to " O   HOH Z 221 " =    1.749
peak=    3.793 closest distance to " CG2 THR A  18 " =    1.817
peak=    3.792 closest distance to " CA  GLU A 152 " =    1.036
peak=    3.780 closest distance to " C   TRP A 274 " =    0.957
peak=    3.778 closest distance to " NH1 ARG A 138 " =    1.089
peak=    3.777 closest distance to " O   ILE A 151 " =    1.274
peak=    3.770 closest distance to " O   HOH Z 368 " =    2.844
peak=    3.769 closest distance to " NE2 GLN A 205 " =    1.048
peak=    3.768 closest distance to " CD  LYS A 166 " =    1.794
peak=    3.754 closest distance to " N   ASP A 272 " =    0.939
peak=    3.753 closest distance to " O   SER A 273 " =    1.013
peak=    3.740 closest distance to " O   HOH Z 117 " =    2.244
peak=    3.737 closest distance to " CA  GLY A   6 " =    1.078
peak=    3.732 closest distance to " OG1 THR A   4 " =    1.031
peak=    3.728 closest distance to " O   GLN A  58 " =    1.199
peak=    3.727 closest distance to " N   SER A 164 " =    0.871
peak=    3.696 closest distance to " O   HOH Z 211 " =    1.587
peak=    3.694 closest distance to " O   GLU A   2 " =    0.966
peak=    3.694 closest distance to " O   HOH Z 124 " =    2.140
peak=    3.694 closest distance to " ND2 ASN A 301 " =    0.821
peak=    3.692 closest distance to " OH  TYR A 116 " =    1.262
peak=    3.691 closest distance to " O   HOH Z 295 " =    1.369
peak=    3.675 closest distance to " CB  GLN A 103 " =    1.124
peak=    3.672 closest distance to " N   VAL A 121 " =    0.846
peak=    3.667 closest distance to " C   SER A  87 " =    1.082
peak=    3.657 closest distance to " O   HOH Z 379 " =    2.712
peak=    3.652 closest distance to " O   HOH Z 427 " =    3.578
peak=    3.647 closest distance to " O   HOH Z  61 " =    1.535
peak=    3.642 closest distance to " N   ASP A  65 " =    0.923
peak=    3.639 closest distance to " ND2 ASN A 285 " =    1.386
peak=    3.639 closest distance to " O   HOH Z 419 " =    1.828
peak=    3.631 closest distance to " O   HOH Z  87 " =    2.808
peak=    3.621 closest distance to " CB  VAL A 230 " =    1.331
peak=    3.620 closest distance to " O   HOH Z 149 " =    1.480
peak=    3.619 closest distance to " O   HOH Z  30 " =    2.328
peak=    3.606 closest distance to " O   HOH Z  44 " =    1.881
peak=    3.594 closest distance to " CB  ASN A  69 " =    0.913
peak=    3.589 closest distance to " NE2 HIS A 115 " =    1.109
peak=    3.589 closest distance to " O   HOH Z 411 " =    2.771
peak=    3.587 closest distance to " CB  GLN A  58 " =    0.856
peak=    3.587 closest distance to " CB  TYR A 247 " =    1.105
peak=    3.582 closest distance to " O   HOH Z 149 " =    1.683
peak=    3.580 closest distance to " CA  PRO A  54 " =    1.186
peak=    3.575 closest distance to " N   SER A   3 " =    1.048
peak=    3.574 closest distance to " N   ALA A   1 " =    2.016
peak=    3.570 closest distance to " O   HOH Z  57 " =    2.440
peak=    3.566 closest distance to " CA  ALA A 295 " =    0.839
peak=    3.564 closest distance to " O   HOH Z  19 " =    2.243
peak=    3.563 closest distance to " CB  ALA A  34 " =    1.029
peak=    3.562 closest distance to " CB  SER A  62 " =    1.267
peak=    3.559 closest distance to " CZ  TYR A  68 " =    1.213
peak=    3.556 closest distance to " O   THR A 251 " =    1.429
peak=    3.556 closest distance to " CB  ARG A 275 " =    0.966
peak=    3.553 closest distance to " CB  ASP A 140 " =    0.935
peak=    3.551 closest distance to " CA  TRP A  85 " =    1.258
peak=    3.546 closest distance to " CD BLYS A 290 " =    1.113
peak=    3.546 closest distance to " SD  MET A 185 " =    1.060
peak=    3.537 closest distance to " CB  MET A  47 " =    1.141
peak=    3.537 closest distance to " CA  ALA A  21 " =    1.692
peak=    3.525 closest distance to " CA  THR A  29 " =    1.142
peak=    3.525 closest distance to " CB  TRP A 123 " =    1.310
peak=    3.516 closest distance to " NH1AARG A 145 " =    1.182
peak=    3.516 closest distance to " O   HOH Z  97 " =    1.826
peak=    3.513 closest distance to " N   ASN A 224 " =    1.266
peak=    3.511 closest distance to " NH2AARG A 102 " =    1.151
peak=    3.510 closest distance to " O   TYR A 169 " =    1.311
peak=    3.506 closest distance to " O   HOH Z 209 " =    1.969
peak=    3.502 closest distance to " O  BHOH Z 338 " =    1.305
peak=    3.499 closest distance to " N   THR A 294 " =    1.012
peak=    3.494 closest distance to " CG2 ILE A 120 " =    1.150
peak=    3.492 closest distance to " CB  ASN A 148 " =    2.012
peak=    3.490 closest distance to " CB  ASP A 132 " =    3.969
peak=    3.488 closest distance to " OH  TYR A 169 " =    1.016
peak=    3.485 closest distance to " O   SER A 164 " =    1.452
peak=    3.485 closest distance to " CB  ARG A 259 " =    1.028
peak=    3.485 closest distance to " O   TRP A 274 " =    1.079
peak=    3.484 closest distance to " O   ALA A   7 " =    1.360
peak=    3.481 closest distance to " N   ILE A  33 " =    0.924
peak=    3.475 closest distance to " CA  THR A  42 " =    1.290
peak=    3.472 closest distance to " O   ALA A  51 " =    1.037
peak=    3.470 closest distance to " O   HOH Z 130 " =    1.432
peak=    3.464 closest distance to " O   HOH Z 377 " =    2.368
peak=    3.455 closest distance to " O   HOH Z 220 " =    1.669
peak=    3.454 closest distance to " O   HOH Z  14 " =    1.735
peak=    3.451 closest distance to " NH1BARG A 145 " =    1.243
peak=    3.451 closest distance to " O   HOH Z  80 " =    2.643
peak=    3.450 closest distance to " O   ALA A  21 " =    1.869
peak=    3.446 closest distance to " O   HOH Z 174 " =    2.135
peak=    3.442 closest distance to " CD2 LEU A 281 " =    1.119
peak=    3.441 closest distance to " O   LYS A 289 " =    0.999
peak=    3.438 closest distance to " N   SER A 164 " =    1.814
peak=    3.436 closest distance to " NZ  LYS A 117 " =    3.205
peak=    3.436 closest distance to " O   HOH Z 191 " =    1.591
peak=    3.433 closest distance to " N   THR A  29 " =    0.766
peak=    3.431 closest distance to " CB  THR A 235 " =    1.377
peak=    3.430 closest distance to " O   ALA A 114 " =    0.926
peak=    3.430 closest distance to " CE3 TRP A 274 " =    3.944
peak=    3.427 closest distance to " O   HOH Z 111 " =    2.031
peak=    3.425 closest distance to " O   HOH Z 195 " =    1.900
peak=    3.418 closest distance to " CB  GLU A   2 " =    1.248
peak=    3.415 closest distance to " O   HOH Z  78 " =    2.361
peak=    3.409 closest distance to " CA  GLY A 147 " =    0.869
peak=    3.407 closest distance to " CB  GLN A 194 " =    0.987
peak=    3.405 closest distance to " OE2 GLU A  37 " =    1.149
peak=    3.402 closest distance to " O   HOH Z  65 " =    1.112
peak=    3.397 closest distance to " O   ARG A  66 " =    1.117
peak=    3.393 closest distance to " CG  PRO A  54 " =    1.484
peak=    3.390 closest distance to " O   HOH Z 369 " =    1.997
peak=    3.387 closest distance to " CA  THR A 279 " =    1.076
peak=    3.386 closest distance to " O   GLY A  57 " =    1.070
peak=    3.384 closest distance to " OD1 ASP A 238 " =    1.109
peak=    3.373 closest distance to " CG1AVAL A  41 " =    0.942
peak=    3.373 closest distance to " CB  ARG A 269 " =    0.884
peak=    3.369 closest distance to " O   HOH Z 172 " =    2.264
peak=    3.368 closest distance to " O   HOH Z 411 " =    2.073
peak=    3.365 closest distance to " N   SER A 273 " =    0.854
peak=    3.362 closest distance to " O   HOH Z 272 " =    2.217
peak=    3.360 closest distance to " O   HOH Z 128 " =    1.944
peak=    3.360 closest distance to " O   HOH Z 135 " =    2.489
peak=    3.357 closest distance to " N   THR A 178 " =    1.225
peak=    3.357 closest distance to " O   HOH Z 118 " =    1.151
peak=    3.354 closest distance to " NE2 GLN A 240 " =    1.194
peak=    3.352 closest distance to " CG  PRO A 163 " =    4.674
peak=    3.340 closest distance to " O   HOH Z 139 " =    4.733
peak=    3.337 closest distance to " O   HOH Z 322 " =    1.478
peak=    3.337 closest distance to " O   THR A  31 " =    1.172
peak=    3.328 closest distance to " CD  LYS A  48 " =    1.224
peak=    3.325 closest distance to " O   HOH Z 364 " =    1.680
peak=    3.321 closest distance to " O   HOH Z 352 " =    1.772
peak=    3.320 closest distance to " CD2 LEU A 228 " =    1.469
peak=    3.318 closest distance to " O   HOH Z 271 " =    2.288
peak=    3.317 closest distance to " CB  SER A 273 " =    0.887
peak=    3.316 closest distance to " CA  VAL A  67 " =    1.214
peak=    3.312 closest distance to " O   HOH Z 368 " =    1.650
peak=    3.305 closest distance to " OE1 GLN A  88 " =    1.004
peak=    3.304 closest distance to " O   HOH Z   4 " =    1.432
peak=    3.302 closest distance to " CA  GLY A 196 " =    1.040
peak=    3.301 closest distance to " N   TYR A  15 " =    1.119
peak=    3.298 closest distance to " O   ASP A 231 " =    1.053
peak=    3.296 closest distance to " O   HOH Z 139 " =    3.935
peak=    3.294 closest distance to " CB  ARG A  56 " =    1.268
peak=    3.291 closest distance to " O   VAL A 265 " =    1.396
peak=    3.291 closest distance to " O   HOH Z 255 " =    1.112
peak=    3.291 closest distance to " CB  GLN A 278 " =    1.857
peak=    3.288 closest distance to " C   SER A  95 " =    1.193
peak=    3.287 closest distance to " ND2 ASN A 110 " =    1.301
peak=    3.283 closest distance to " CG  GLU A 236 " =    0.880
peak=    3.282 closest distance to " CB  LEU A 237 " =    1.408
peak=    3.274 closest distance to " CB  ASN A 217 " =    0.991
peak=    3.273 closest distance to " O   LEU A 282 " =    1.282
peak=    3.273 closest distance to " CA  ASP A  27 " =    0.899
peak=    3.271 closest distance to " O   HOH Z 368 " =    3.574
peak=    3.270 closest distance to " O   HOH Z  22 " =    1.250
peak=    3.266 closest distance to " OG  SER A  97 " =    3.241
peak=    3.258 closest distance to " CA  TRP A  70 " =    0.881
peak=    3.255 closest distance to " O  BHOH Z  74 " =    1.176
peak=    3.252 closest distance to " CG2 VAL A  78 " =    1.307
peak=    3.251 closest distance to " O   HOH Z 155 " =    1.937
peak=    3.251 closest distance to " O   HOH Z   5 " =    2.006
peak=    3.247 closest distance to " O   HOH Z 257 " =    1.757
peak=    3.246 closest distance to " CG  ASP A 231 " =    1.224
peak=    3.244 closest distance to " N   TYR A 116 " =    0.947
peak=    3.231 closest distance to " O   GLU A  53 " =    1.009
peak=    3.228 closest distance to " O   HOH Z 257 " =    1.874
peak=    3.226 closest distance to " O   HOH Z 327 " =    2.991
peak=    3.225 closest distance to " CG2 THR A   4 " =    1.682
peak=    3.223 closest distance to " CA  GLY A 267 " =    1.436
peak=    3.212 closest distance to " CD  PRO A 213 " =    1.499
peak=    3.212 closest distance to " CG  GLU A  53 " =    1.385
peak=    3.204 closest distance to " O   HOH Z 299 " =    1.455
peak=    3.202 closest distance to " CD  ARG A  66 " =    1.541
peak=    3.202 closest distance to " O   HOH Z  26 " =    2.408
peak=    3.198 closest distance to " OD1 ASP A 272 " =    0.929
peak=    3.196 closest distance to " O   HOH Z 119 " =    1.729
peak=    3.194 closest distance to " O   HOH Z 117 " =    2.568
peak=    3.192 closest distance to " CA  ASP A 124 " =    0.850
peak=    3.191 closest distance to " NE  ARG A 138 " =    1.384
peak=    3.190 closest distance to " ND1 HIS A  81 " =    1.420
peak=    3.190 closest distance to " CD2 TYR A  30 " =    0.988
peak=    3.190 closest distance to " CB  VAL A 296 " =    1.416
peak=    3.188 closest distance to " O   HOH Z 424 " =    3.085
peak=    3.187 closest distance to " O   HOH Z 144 " =    1.631
peak=    3.187 closest distance to " NH1 ARG A 259 " =    1.886
peak=    3.184 closest distance to " O   HOH Z 126 " =    1.955
peak=    3.182 closest distance to " CB  ARG A  79 " =    1.204
peak=    3.178 closest distance to " O   HOH Z 337 " =    1.347
peak=    3.172 closest distance to " CD1 PHE A  61 " =    1.120
peak=    3.167 closest distance to " O   HOH Z 128 " =    3.048
peak=    3.165 closest distance to " CB BVAL A  41 " =    1.526
peak=    3.163 closest distance to " N   PHE A  59 " =    0.879
peak=    3.161 closest distance to " N   PHE A 155 " =    1.431
peak=    3.159 closest distance to " CB  MET A  40 " =    1.103
peak=    3.158 closest distance to " NH2 ARG A  79 " =    1.359
peak=    3.156 closest distance to " O   HOH Z  48 " =    2.103
peak=    3.153 closest distance to " O   GLY A  91 " =    1.361
peak=    3.152 closest distance to " O   HOH Z 324 " =    1.927
peak=    3.150 closest distance to " O   SER A 271 " =    1.118
peak=    3.149 closest distance to " O   HOH Z 261 " =    1.631
peak=    3.148 closest distance to " CA  HIS A 115 " =    0.898
peak=    3.141 closest distance to " O   HOH Z 285 " =    2.995
peak=    3.141 closest distance to " CD1 ILE A  33 " =    1.870
peak=    3.138 closest distance to " OD1 ASN A  69 " =    2.265
peak=    3.136 closest distance to " NH2 ARG A 195 " =    1.156
peak=    3.135 closest distance to " OE1 GLU A 277 " =    1.071
peak=    3.132 closest distance to " CE AMET A  47 " =    0.877
peak=    3.130 closest distance to " O   SER A 276 " =    1.085
peak=    3.129 closest distance to " OG  SER A   3 " =    1.169
peak=    3.129 closest distance to " O   ALA A 165 " =    1.330
peak=    3.127 closest distance to " O   HOH Z 132 " =    1.242
peak=    3.126 closest distance to " O   HOH Z 245 " =    1.385
peak=    3.122 closest distance to " OG  SER A  62 " =    3.974
peak=    3.122 closest distance to " CD1 LEU A 297 " =    1.304
peak=    3.121 closest distance to " O   HOH Z 407 " =    2.521
peak=    3.112 closest distance to " N   ASN A 252 " =    1.172
peak=    3.108 closest distance to " C   VAL A 265 " =    1.108
peak=    3.103 closest distance to " NH2AARG A 275 " =    4.651
peak=    3.101 closest distance to " ND2 ASN A  69 " =    1.494
peak=    3.098 closest distance to " N   ARG A 159 " =    1.427
peak=    3.098 closest distance to " NH1 ARG A  79 " =    0.881
peak=    3.097 closest distance to " N   SER A 288 " =    1.000
peak=    3.097 closest distance to " OD1 ASP A 124 " =    2.344
peak=    3.087 closest distance to " O   HOH Z 406 " =    1.768
peak=    3.086 closest distance to " CA  THR A 221 " =    0.865
peak=    3.082 closest distance to " O   HOH Z 323 " =    2.793
peak=    3.081 closest distance to " OG  SER A  22 " =    2.439
peak=    3.080 closest distance to " O   HOH Z  92 " =    1.394
peak=    3.079 closest distance to " N   GLY A  75 " =    1.283
peak=    3.077 closest distance to " O   HOH Z 409 " =    2.056
peak=    3.074 closest distance to " CB  ALA A 100 " =    1.628
peak=    3.069 closest distance to " O   HOH Z 118 " =    2.116
peak=    3.045 closest distance to " O   HOH Z 351 " =    1.292
peak=    3.012 closest distance to " O   THR A  31 " =    0.813

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 252         
Filter by distance & map next to the model:
   mapped sites are within: 0.248 - 5.513
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 245 from: 252
   mapped sites are within: 0.738 - 5.513

peak=   -5.098 closest distance to " C   TYR A  30 " =    0.744
peak=   -5.070 closest distance to " N   ARG A 275 " =    0.947
peak=   -4.920 closest distance to " N   LEU A  25 " =    1.218
peak=   -4.893 closest distance to " O   VAL A 121 " =    1.108
peak=   -4.683 closest distance to " OG  SER A 276 " =    0.940
peak=   -4.647 closest distance to " O   HOH Z 314 " =    2.620
peak=   -4.616 closest distance to " O   GLN A  55 " =    0.906
peak=   -4.606 closest distance to " OG  SER A   3 " =    1.633
peak=   -4.601 closest distance to " CG1AVAL A  41 " =    2.374
peak=   -4.513 closest distance to " N   VAL A  67 " =    1.017
peak=   -4.442 closest distance to " N   PHE A  61 " =    0.835
peak=   -4.416 closest distance to " O   PRO A  54 " =    1.051
peak=   -4.384 closest distance to " O   HOH Z 417 " =    0.956
peak=   -4.343 closest distance to " O   HOH Z 138 " =    1.033
peak=   -4.260 closest distance to " C   ALA A 299 " =    0.897
peak=   -4.238 closest distance to " CD  GLN A  77 " =    0.748
peak=   -4.213 closest distance to " O   ASP A  65 " =    0.753
peak=   -4.209 closest distance to " C   ASN A 285 " =    2.564
peak=   -4.194 closest distance to " C   SER A  28 " =    1.009
peak=   -4.179 closest distance to " C   TYR A  30 " =    0.931
peak=   -4.172 closest distance to " O   HOH Z 198 " =    1.818
peak=   -4.167 closest distance to " N   ASP A  65 " =    1.015
peak=   -4.150 closest distance to " O   PHE A  61 " =    0.942
peak=   -4.132 closest distance to " CG  LEU A   5 " =    0.951
peak=   -4.129 closest distance to " CD  ARG A 269 " =    2.303
peak=   -4.103 closest distance to " NH2 ARG A  66 " =    1.328
peak=   -4.087 closest distance to " O   HOH Z  92 " =    1.423
peak=   -4.085 closest distance to " O   THR A  31 " =    1.846
peak=   -4.019 closest distance to " CD  ARG A 259 " =    1.820
peak=   -4.018 closest distance to " CG  GLU A  37 " =    1.864
peak=   -4.017 closest distance to " O   HOH Z 401 " =    1.268
peak=   -3.985 closest distance to " O   HOH Z 423 " =    2.886
peak=   -3.977 closest distance to " N   TYR A 116 " =    1.234
peak=   -3.965 closest distance to " O   HOH Z 137 " =    1.668
peak=   -3.955 closest distance to " O   ARG A  56 " =    1.079
peak=   -3.949 closest distance to " N   VAL A  67 " =    0.753
peak=   -3.946 closest distance to " O   SER A  62 " =    1.294
peak=   -3.945 closest distance to " CE2 TRP A  85 " =    0.985
peak=   -3.925 closest distance to " OD2 ASP A 270 " =    0.918
peak=   -3.923 closest distance to " O   HOH Z 380 " =    4.115
peak=   -3.918 closest distance to " N   THR A 235 " =    1.302
peak=   -3.915 closest distance to " C   VAL A 265 " =    0.970
peak=   -3.900 closest distance to " O   HOH Z 151 " =    1.055
peak=   -3.899 closest distance to " CB  SER A  26 " =    0.930
peak=   -3.886 closest distance to " CB  GLN A  55 " =    1.642
peak=   -3.851 closest distance to " CB  TRP A 150 " =    1.763
peak=   -3.851 closest distance to " O   PHE A  61 " =    0.738
peak=   -3.836 closest distance to " O   HOH Z 410 " =    1.878
peak=   -3.832 closest distance to " OG  SER A  32 " =    1.249
peak=   -3.825 closest distance to " O   THR A   4 " =    0.886
peak=   -3.824 closest distance to " O   HOH Z  66 " =    2.189
peak=   -3.807 closest distance to " O   LEU A  96 " =    1.574
peak=   -3.797 closest distance to " CG1 VAL A 296 " =    1.188
peak=   -3.790 closest distance to " O   HOH Z 135 " =    1.929
peak=   -3.776 closest distance to " CB  ALA A 100 " =    2.504
peak=   -3.747 closest distance to " CG  PHE A 130 " =    1.825
peak=   -3.710 closest distance to " O   HOH Z 186 " =    1.127
peak=   -3.705 closest distance to " O   HOH Z 396 " =    1.828
peak=   -3.700 closest distance to " CB  GLN A  55 " =    1.171
peak=   -3.697 closest distance to " O   HOH Z 422 " =    2.292
peak=   -3.696 closest distance to " OH  TYR A  68 " =    1.555
peak=   -3.693 closest distance to " O   HOH Z 256 " =    1.339
peak=   -3.668 closest distance to " CG  ARG A 269 " =    0.888
peak=   -3.662 closest distance to " CG2 THR A  31 " =    0.818
peak=   -3.657 closest distance to " O   HOH Z 292 " =    4.819
peak=   -3.655 closest distance to " OD1 ASN A 301 " =    0.857
peak=   -3.652 closest distance to " CD  ARG A  14 " =    3.231
peak=   -3.644 closest distance to " OG  SER A  63 " =    1.411
peak=   -3.641 closest distance to " O   HOH Z 124 " =    1.437
peak=   -3.633 closest distance to " O   HOH Z 190 " =    1.041
peak=   -3.619 closest distance to " CB  ALA A  64 " =    1.703
peak=   -3.616 closest distance to " O   HOH Z 329 " =    5.069
peak=   -3.608 closest distance to " O   THR A  29 " =    0.862
peak=   -3.603 closest distance to " NE2 GLN A  58 " =    3.509
peak=   -3.602 closest distance to " O   HOH Z  52 " =    2.530
peak=   -3.601 closest distance to " C   LEU A 101 " =    1.091
peak=   -3.593 closest distance to " O   HOH Z  19 " =    1.574
peak=   -3.587 closest distance to " O   GLY A 267 " =    0.831
peak=   -3.578 closest distance to " CZ3 TRP A  70 " =    1.143
peak=   -3.574 closest distance to " O   GLU A  44 " =    1.741
peak=   -3.568 closest distance to " O   HOH Z  54 " =    1.319
peak=   -3.563 closest distance to " O   PRO A 198 " =    2.569
peak=   -3.562 closest distance to " O   TYR A 116 " =    1.915
peak=   -3.550 closest distance to " CD2 LEU A 237 " =    2.447
peak=   -3.544 closest distance to " N   ASP A  65 " =    0.882
peak=   -3.536 closest distance to " O   HOH Z 377 " =    1.407
peak=   -3.534 closest distance to " O   HOH Z 132 " =    3.656
peak=   -3.530 closest distance to " O   HOH Z 180 " =    1.282
peak=   -3.526 closest distance to " O   MET A  47 " =    2.348
peak=   -3.524 closest distance to " O   ARG A 275 " =    1.082
peak=   -3.522 closest distance to " C   LEU A   5 " =    1.046
peak=   -3.512 closest distance to " OG ASER A 134 " =    1.071
peak=   -3.509 closest distance to " O   HOH Z 300 " =    1.673
peak=   -3.505 closest distance to " CG  GLU A   2 " =    1.175
peak=   -3.503 closest distance to " OG  SER A  26 " =    2.004
peak=   -3.496 closest distance to " N   GLN A  58 " =    1.326
peak=   -3.490 closest distance to " CG  ARG A 219 " =    2.043
peak=   -3.487 closest distance to " CB  ALA A   1 " =    4.651
peak=   -3.486 closest distance to " O   SER A  32 " =    0.789
peak=   -3.477 closest distance to " O   HOH Z  87 " =    1.728
peak=   -3.470 closest distance to " O   HOH Z 253 " =    4.556
peak=   -3.469 closest distance to " O   HOH Z 387 " =    1.428
peak=   -3.467 closest distance to " C   ARG A 219 " =    1.280
peak=   -3.463 closest distance to " O   ASP A 298 " =    1.164
peak=   -3.460 closest distance to " NH2 ARG A  36 " =    1.230
peak=   -3.456 closest distance to " N   TRP A  85 " =    2.356
peak=   -3.453 closest distance to " CA  ASN A  69 " =    1.432
peak=   -3.444 closest distance to " O   HOH Z 159 " =    1.287
peak=   -3.443 closest distance to " OD2 ASP A  27 " =    1.262
peak=   -3.439 closest distance to " CD1 ILE A 263 " =    2.724
peak=   -3.436 closest distance to " ND2 ASN A  74 " =    0.971
peak=   -3.434 closest distance to " OE1 GLN A  55 " =    1.548
peak=   -3.433 closest distance to " CB  ALA A 291 " =    2.334
peak=   -3.430 closest distance to " O   GLN A  73 " =    2.421
peak=   -3.429 closest distance to " O   HOH Z 280 " =    1.854
peak=   -3.420 closest distance to " CB  PHE A 130 " =    1.323
peak=   -3.420 closest distance to " CD1 ILE A  33 " =    1.901
peak=   -3.415 closest distance to " O   LYS A 289 " =    0.872
peak=   -3.411 closest distance to " O   HOH Z 197 " =    2.235
peak=   -3.410 closest distance to " CB  ASP A 286 " =    2.148
peak=   -3.404 closest distance to " OD2 ASP A  65 " =    1.629
peak=   -3.397 closest distance to " O   HOH Z  58 " =    0.805
peak=   -3.391 closest distance to " O   THR A  31 " =    1.034
peak=   -3.389 closest distance to " O   HOH Z 277 " =    1.665
peak=   -3.388 closest distance to " N   GLY A 118 " =    1.407
peak=   -3.387 closest distance to " CG AARG A 102 " =    1.877
peak=   -3.383 closest distance to " CA  VAL A 197 " =    1.138
peak=   -3.380 closest distance to " CD  LYS A 119 " =    1.228
peak=   -3.378 closest distance to " O   ALA A 158 " =    2.452
peak=   -3.377 closest distance to " O   HOH Z 244 " =    1.333
peak=   -3.375 closest distance to " O   TRP A 150 " =    1.164
peak=   -3.372 closest distance to " CG  GLN A  73 " =    0.952
peak=   -3.371 closest distance to " N   ASP A 272 " =    1.286
peak=   -3.370 closest distance to " OG1 THR A 294 " =    2.907
peak=   -3.366 closest distance to " O   HOH Z 222 " =    1.569
peak=   -3.345 closest distance to " CB  ALA A  51 " =    1.593
peak=   -3.344 closest distance to " C   GLY A 118 " =    2.213
peak=   -3.343 closest distance to " OG1 THR A   4 " =    1.371
peak=   -3.339 closest distance to " O   HOH Z 171 " =    2.234
peak=   -3.338 closest distance to " NE2 GLN A  88 " =    1.007
peak=   -3.331 closest distance to " CG  GLU A   2 " =    1.150
peak=   -3.324 closest distance to " CB  SER A 206 " =    1.917
peak=   -3.323 closest distance to " OG1 THR A  82 " =    2.238
peak=   -3.323 closest distance to " O   GLN A 194 " =    0.877
peak=   -3.321 closest distance to " O   HOH Z   2 " =    2.573
peak=   -3.320 closest distance to " O   HOH Z 237 " =    2.216
peak=   -3.316 closest distance to " O   HOH Z 117 " =    1.337
peak=   -3.312 closest distance to " O   HOH Z 333 " =    1.452
peak=   -3.310 closest distance to " O   HOH Z 335 " =    1.078
peak=   -3.310 closest distance to " C   SER A  32 " =    0.977
peak=   -3.309 closest distance to " CA  ALA A   8 " =    1.164
peak=   -3.308 closest distance to " CA  ASN A 110 " =    1.174
peak=   -3.304 closest distance to " O   HOH Z 102 " =    1.290
peak=   -3.299 closest distance to " O   HOH Z 348 " =    1.028
peak=   -3.296 closest distance to " O   TYR A 169 " =    2.546
peak=   -3.295 closest distance to " O   TRP A 266 " =    1.205
peak=   -3.295 closest distance to " N   TRP A 266 " =    1.052
peak=   -3.295 closest distance to " O   HOH Z 193 " =    1.080
peak=   -3.292 closest distance to " O   HOH Z 363 " =    2.351
peak=   -3.289 closest distance to " O   HOH Z 336 " =    5.192
peak=   -3.286 closest distance to " CB  PHE A  61 " =    1.488
peak=   -3.286 closest distance to " CA  ALA A 114 " =    1.036
peak=   -3.286 closest distance to " O   HOH Z  65 " =    1.620
peak=   -3.283 closest distance to " CD1 LEU A 261 " =    2.558
peak=   -3.283 closest distance to " OE1 GLN A 183 " =    1.326
peak=   -3.283 closest distance to " N   SER A  32 " =    1.658
peak=   -3.281 closest distance to " CA  ALA A  34 " =    2.498
peak=   -3.280 closest distance to " O   PRO A 198 " =    1.324
peak=   -3.272 closest distance to " O   HOH Z 400 " =    0.900
peak=   -3.271 closest distance to " NH1 ARG A  36 " =    1.069
peak=   -3.269 closest distance to " CG2 ILE A  49 " =    2.641
peak=   -3.265 closest distance to " O   ALA A 160 " =    2.473
peak=   -3.263 closest distance to " O   HOH Z 109 " =    1.506
peak=   -3.263 closest distance to " CB  SER A  62 " =    0.947
peak=   -3.257 closest distance to " O   HOH Z  53 " =    1.769
peak=   -3.250 closest distance to " O   THR A 251 " =    1.500
peak=   -3.249 closest distance to " O   ALA A   1 " =    2.425
peak=   -3.249 closest distance to " OG  SER A 273 " =    1.159
peak=   -3.245 closest distance to " SD  MET A  93 " =    1.996
peak=   -3.243 closest distance to " CE  MET A 188 " =    1.862
peak=   -3.242 closest distance to " N   GLY A  75 " =    1.235
peak=   -3.240 closest distance to " O   HOH Z 166 " =    1.311
peak=   -3.238 closest distance to " CB  ALA A 161 " =    2.360
peak=   -3.235 closest distance to " O   HOH Z 120 " =    1.036
peak=   -3.231 closest distance to " C   PRO A  54 " =    0.921
peak=   -3.231 closest distance to " O   HOH Z 430 " =    1.561
peak=   -3.229 closest distance to " O   VAL A  72 " =    1.141
peak=   -3.229 closest distance to " CD  PRO A 163 " =    1.972
peak=   -3.226 closest distance to " NE  ARG A 269 " =    0.990
peak=   -3.225 closest distance to " NE2 GLN A  88 " =    1.270
peak=   -3.223 closest distance to " SG BCYS A 201 " =    1.314
peak=   -3.223 closest distance to " CA  THR A 264 " =    1.279
peak=   -3.220 closest distance to " CE2 PHE A 218 " =    2.692
peak=   -3.220 closest distance to " OD2 ASP A  50 " =    2.079
peak=   -3.219 closest distance to " O   HOH Z  53 " =    1.336
peak=   -3.219 closest distance to " CE  MET A  93 " =    1.976
peak=   -3.219 closest distance to " O   HOH Z 408 " =    2.179
peak=   -3.213 closest distance to " CG1 VAL A  67 " =    2.561
peak=   -3.209 closest distance to " O   HOH Z 424 " =    1.929
peak=   -3.206 closest distance to " N   GLN A 194 " =    1.837
peak=   -3.204 closest distance to " O   HOH Z  51 " =    2.955
peak=   -3.203 closest distance to " O   HOH Z 100 " =    1.286
peak=   -3.195 closest distance to " CA  SER A 276 " =    1.158
peak=   -3.189 closest distance to " C   TYR A  68 " =    0.802
peak=   -3.189 closest distance to " OD1 ASP A 272 " =    1.104
peak=   -3.183 closest distance to " O   HOH Z 176 " =    1.639
peak=   -3.182 closest distance to " O   GLN A 240 " =    3.204
peak=   -3.181 closest distance to " CE3 TRP A  70 " =    1.225
peak=   -3.178 closest distance to " CA  SER A 164 " =    1.375
peak=   -3.175 closest distance to " O   HOH Z  43 " =    1.407
peak=   -3.173 closest distance to " CA  SER A   3 " =    1.213
peak=   -3.170 closest distance to " O   HOH Z 175 " =    5.195
peak=   -3.169 closest distance to " O   HOH Z 221 " =    1.164
peak=   -3.166 closest distance to " O   HOH Z 186 " =    1.796
peak=   -3.154 closest distance to " CG  TYR A 293 " =    1.257
peak=   -3.153 closest distance to " O   HOH Z  94 " =    2.311
peak=   -3.146 closest distance to " OD2 ASP A 171 " =    2.290
peak=   -3.145 closest distance to " CA  LYS A 117 " =    2.280
peak=   -3.138 closest distance to " O   HOH Z  37 " =    1.652
peak=   -3.138 closest distance to " CB  ASN A  39 " =    2.549
peak=   -3.132 closest distance to " CG  GLU A   2 " =    1.573
peak=   -3.127 closest distance to " O   HOH Z 212 " =    1.392
peak=   -3.126 closest distance to " O   HOH Z 227 " =    1.547
peak=   -3.124 closest distance to " CB  ASP A  65 " =    0.919
peak=   -3.123 closest distance to " O   HOH Z  83 " =    2.039
peak=   -3.117 closest distance to " CA  GLY A 287 " =    1.631
peak=   -3.115 closest distance to " OG  SER A  97 " =    2.365
peak=   -3.109 closest distance to " CD1 PHE A  59 " =    1.873
peak=   -3.106 closest distance to " CE2 PHE A 218 " =    2.075
peak=   -3.103 closest distance to " O   HOH Z  99 " =    3.042
peak=   -3.099 closest distance to " O   GLU A 277 " =    1.586
peak=   -3.098 closest distance to " CB  ASP A 149 " =    2.194
peak=   -3.098 closest distance to " OG BSER A  99 " =    1.270
peak=   -3.096 closest distance to " CA  PHE A  59 " =    1.308
peak=   -3.084 closest distance to " O   HOH Z 256 " =    2.169
peak=   -3.082 closest distance to " CA  GLY A  80 " =    1.168
peak=   -3.081 closest distance to " O   HOH Z 420 " =    2.059
peak=   -3.076 closest distance to " C   SER A 288 " =    1.022
peak=   -3.075 closest distance to " O   HOH Z 137 " =    1.078
peak=   -3.063 closest distance to " CA  SER A  28 " =    1.914
peak=   -3.055 closest distance to " CG  ASN A 187 " =    0.956
peak=   -3.046 closest distance to " ND1 HIS A 108 " =    1.024
peak=   -3.046 closest distance to " O   HOH Z 249 " =    5.101
peak=   -3.045 closest distance to " O   HOH Z 179 " =    2.213
peak=   -3.028 closest distance to " O   HOH Z 118 " =    5.513

================= 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    :  0.5220 0.5102   6.318702e+00   6.308225e+00
   1_bss:  0.5156 0.5024   6.317058e+00   6.303935e+00
   1_xyz:  0.4732 0.4881   6.274282e+00   6.291654e+00
   1_adp:  0.4417 0.4871   6.168267e+00   6.232494e+00
   1_occ:  0.4417 0.4863   6.167251e+00   6.232331e+00
   2_bss:  0.4404 0.4824   6.242127e+00   6.285524e+00
   2_xyz:  0.3988 0.4655   6.185901e+00   6.265527e+00
   2_adp:  0.3943 0.4628   6.183692e+00   6.264455e+00
   2_occ:  0.3939 0.4638   6.184122e+00   6.265083e+00
   3_bss:  0.3937 0.4618   6.185368e+00   6.264366e+00
   3_xyz:  0.3383 0.4232   6.087835e+00   6.214013e+00
   3_adp:  0.3196 0.4088   6.054741e+00   6.195265e+00
   3_occ:  0.3194 0.4089   6.054412e+00   6.195110e+00
   4_bss:  0.3198 0.4073   6.052693e+00   6.193899e+00
   4_xyz:  0.2807 0.3574   5.945534e+00   6.111792e+00
   4_adp:  0.2628 0.3467   5.908572e+00   6.086418e+00
   4_occ:  0.2627 0.3464   5.907800e+00   6.086034e+00
   5_bss:  0.2627 0.3472   5.907814e+00   6.086149e+00
   5_xyz:  0.2160 0.2911   5.733514e+00   5.939608e+00
   5_adp:  0.1977 0.2670   5.657394e+00   5.872520e+00
   5_occ:  0.1975 0.2669   5.657093e+00   5.872079e+00
   5_bss:  0.1976 0.2667   5.657908e+00   5.871682e+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:  0.277   6.499   7.639  10.007   6.552   0.000   0.000   0.000
   1_xyz:  0.277   6.499   7.639  10.007   6.552   0.000   0.000   0.000
   1_adp:  0.277   6.499   7.639  10.007   6.552   0.000   0.000   0.000
   1_occ:  0.277   6.499   7.639  10.007   6.552   0.000   0.000   0.000
   2_bss:  0.304  50.000   4.036   5.383   3.622   0.000   0.000   0.000
   2_xyz:  0.304  50.000   4.036   5.383   3.622   0.000   0.000   0.000
   2_adp:  0.304  50.000   4.036   5.383   3.622   0.000   0.000   0.000
   2_occ:  0.304  50.000   4.036   5.383   3.622   0.000   0.000   0.000
   3_bss:  0.308  50.000   2.155   3.067   2.071   0.000   0.000   0.000
   3_xyz:  0.308  50.000   2.155   3.067   2.071   0.000   0.000   0.000
   3_adp:  0.308  50.000   2.155   3.067   2.071   0.000   0.000   0.000
   3_occ:  0.308  50.000   2.155   3.067   2.071   0.000   0.000   0.000
   4_bss:  0.314  50.000   1.720   2.502   1.324   0.000   0.000   0.000
   4_xyz:  0.314  50.000   1.720   2.502   1.324   0.000   0.000   0.000
   4_adp:  0.314  50.000   1.720   2.502   1.324   0.000   0.000   0.000
   4_occ:  0.314  50.000   1.720   2.502   1.324   0.000   0.000   0.000
   5_bss:  0.330  68.193   0.989   1.752   0.565   0.000   0.000   0.000
   5_xyz:  0.330  68.193   0.989   1.752   0.565   0.000   0.000   0.000
   5_adp:  0.330  68.193   0.989   1.752   0.565   0.000   0.000   0.000
   5_occ:  0.330  68.193   0.989   1.752   0.565   0.000   0.000   0.000
   5_bss:  0.333  64.327  -0.157   0.531  -0.374   0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.640 0.2943  0.3550    88837.001
   1_bss:  67.988 0.2882  0.4286    86482.013
   1_xyz:  65.620 0.3179  0.4622    79685.983
   1_adp:  64.650 0.3301  0.5465    76743.413
   1_occ:  64.628 0.3303  0.5461    76636.482
   2_bss:  64.456 0.3324  0.4977    76200.836
   2_xyz:  60.300 0.3858  0.5853    69277.459
   2_adp:  58.628 0.4079  0.6345    67937.831
   2_occ:  58.861 0.4049  0.6286    68233.387
   3_bss:  58.769 0.4060  0.5946    67976.126
   3_xyz:  50.497 0.5112  0.7498    53997.332
   3_adp:  47.787 0.5454  0.7756    49775.290
   3_occ:  47.697 0.5466  0.7772    49653.113
   4_bss:  47.530 0.5484  0.7641    49128.001
   4_xyz:  39.825 0.6427  0.8717    36550.387
   4_adp:  37.751 0.6679  0.8798    33948.472
   4_occ:  37.692 0.6686  0.8806    33851.785
   5_bss:  37.653 0.6690  0.8592    33860.818
   5_xyz:  30.482 0.7507  0.9372    22741.295
   5_adp:  27.453 0.7845  0.9443    19251.888
   5_occ:  27.443 0.7846  0.9442    19237.093
   5_bss:  27.374 0.7854  0.9256    19185.914
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.4126e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.4126e+01
   1_xyz:   1.844  0.014  0.113 18.663  0.008  4.122   1.6953e-01
   1_adp:   1.844  0.014  0.113 18.663  0.008  4.122   1.6953e-01
   1_occ:   1.844  0.014  0.113 18.663  0.008  4.122   1.6953e-01
   2_bss:   1.844  0.014  0.113 18.663  0.008  4.122   1.6953e-01
   2_xyz:   1.266  0.009  0.087 17.450  0.005  4.125   1.1060e-01
   2_adp:   1.266  0.009  0.087 17.450  0.005  4.125   1.1060e-01
   2_occ:   1.266  0.009  0.087 17.450  0.005  4.125   1.1060e-01
   3_bss:   1.266  0.009  0.087 17.450  0.005  4.125   1.1060e-01
   3_xyz:   1.408  0.010  0.105 16.968  0.005  4.106   1.2279e-01
   3_adp:   1.408  0.010  0.105 16.968  0.005  4.106   1.2279e-01
   3_occ:   1.408  0.010  0.105 16.968  0.005  4.106   1.2279e-01
   4_bss:   1.408  0.010  0.105 16.968  0.005  4.106   1.2279e-01
   4_xyz:   1.083  0.007  0.072 16.135  0.004  4.128   7.5802e-02
   4_adp:   1.083  0.007  0.072 16.135  0.004  4.128   7.5802e-02
   4_occ:   1.083  0.007  0.072 16.135  0.004  4.128   7.5802e-02
   5_bss:   1.083  0.007  0.072 16.135  0.004  4.128   7.5802e-02
   5_xyz:   1.265  0.010  0.093 15.900  0.004  4.126   9.4756e-02
   5_adp:   1.265  0.010  0.093 15.900  0.004  4.126   9.4756e-02
   5_occ:   1.265  0.010  0.093 15.900  0.004  4.126   9.4756e-02
   5_bss:   1.265  0.010  0.093 15.900  0.004  4.126   9.4756e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.914   7.0116e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.914   7.0116e+00
   1_xyz:  16.012  0.135  0.514 88.237  0.056  2.072   1.0857e-01
   1_adp:  16.012  0.135  0.514 88.237  0.056  2.072   1.0857e-01
   1_occ:  16.012  0.135  0.514 88.237  0.056  2.072   1.0857e-01
   2_bss:  16.012  0.135  0.514 88.237  0.056  2.072   1.0857e-01
   2_xyz:   7.325  0.078  0.286 87.418  0.041  1.975   7.5808e-02
   2_adp:   7.325  0.078  0.286 87.418  0.041  1.975   7.5808e-02
   2_occ:   7.325  0.078  0.286 87.418  0.041  1.975   7.5808e-02
   3_bss:   7.325  0.078  0.286 87.418  0.041  1.975   7.5808e-02
   3_xyz:   8.702  0.080  0.334 86.331  0.024  2.085   8.8943e-02
   3_adp:   8.702  0.080  0.334 86.331  0.024  2.085   8.8943e-02
   3_occ:   8.702  0.080  0.334 86.331  0.024  2.085   8.8943e-02
   4_bss:   8.702  0.080  0.334 86.331  0.024  2.085   8.8943e-02
   4_xyz:   7.008  0.072  0.262 87.499  0.035  2.146   5.4831e-02
   4_adp:   7.008  0.072  0.262 87.499  0.035  2.146   5.4831e-02
   4_occ:   7.008  0.072  0.262 87.499  0.035  2.146   5.4831e-02
   5_bss:   7.008  0.072  0.262 87.499  0.035  2.146   5.4831e-02
   5_xyz:   8.762  0.058  0.357 81.603  0.047  2.192   7.7215e-02
   5_adp:   8.762  0.058  0.357 81.603  0.047  2.192   7.7215e-02
   5_occ:   8.762  0.058  0.357 81.603  0.047  2.192   7.7215e-02
   5_bss:   8.762  0.058  0.357 81.603  0.047  2.192   7.7215e-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: 138.33   0.00  19.08  94.43   0.00  17.58 138.33   0.00  27.28
   1_occ: 138.33   0.00  19.08  94.43   0.00  17.58 138.33   0.00  27.28
   2_bss: 138.33   0.00  19.08  94.43   0.00  17.58 138.33   0.00  27.28
   2_xyz: 138.33   0.00  19.08  94.43   0.00  17.58 138.33   0.00  27.28
   2_adp: 134.26   0.00  18.00  83.21   0.00  16.46 134.26   0.00  26.37
   2_occ: 134.26   0.00  18.00  83.21   0.00  16.46 134.26   0.00  26.37
   3_bss: 134.26   0.00  18.00  83.21   0.00  16.46 134.26   0.00  26.37
   3_xyz: 134.26   0.00  18.00  83.21   0.00  16.46 134.26   0.00  26.37
   3_adp: 126.67   0.00  17.49  82.88   0.00  15.11 126.67   0.00  30.45
   3_occ: 126.67   0.00  17.49  82.88   0.00  15.11 126.67   0.00  30.45
   4_bss: 126.67   0.00  17.49  82.88   0.00  15.11 126.67   0.00  30.45
   4_xyz: 126.67   0.00  17.49  82.88   0.00  15.11 126.67   0.00  30.45
   4_adp: 124.62   0.00  17.89  94.06   0.00  14.44 124.62   0.00  36.67
   4_occ: 124.62   0.00  17.89  94.06   0.00  14.44 124.62   0.00  36.67
   5_bss: 124.62   0.00  17.89  94.06   0.00  14.44 124.62   0.00  36.67
   5_xyz: 124.62   0.00  17.89  94.06   0.00  14.44 124.62   0.00  36.67
   5_adp: 123.17   0.00  17.42 100.38   0.00  12.70 123.17   3.10  43.06
   5_occ: 123.17   0.00  17.42 100.38   0.00  12.70 123.17   3.10  43.06
   5_bss: 123.66   0.49  17.91 100.87   0.49  13.20 123.66   3.59  43.56
------------------------------------------------------------------------
 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:    1.129    0.018    0.417
   1_adp:    1.129    0.018    0.417
   1_occ:    1.129    0.018    0.417
   2_bss:    1.129    0.018    0.417
   2_xyz:    1.463    0.051    0.558
   2_adp:    1.463    0.051    0.558
   2_occ:    1.463    0.051    0.558
   3_bss:    1.463    0.051    0.558
   3_xyz:    1.915    0.031    0.740
   3_adp:    1.915    0.031    0.740
   3_occ:    1.915    0.031    0.740
   4_bss:    1.915    0.031    0.740
   4_xyz:    2.038    0.069    0.845
   4_adp:    2.038    0.069    0.845
   4_occ:    2.038    0.069    0.845
   5_bss:    2.038    0.069    0.845
   5_xyz:    2.084    0.050    0.973
   5_adp:    2.084    0.050    0.973
   5_occ:    2.084    0.050    0.973
   5_bss:    2.084    0.050    0.973
------------------------------------------------------------------------

CPU time actual refinement: 298.85


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/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_1321/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1321/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 298.73 
  Macro-tasks:
    bulk solvent and scale       = 34.82  
    individual site refinement   = 130.56 
    weights calculation          = 28.20  
    collect and process          = 5.07   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 198.74 
  Micro-tasks:
    mask                            = 2.61   
    f_calc                          = 96.70  
    alpha_beta                      = 7.06   
    target                          = 0.98   
    gradients_wrt_atomic_parameters = 104.68 
    fmodel                         = 5.95   
    r_factors                      = 0.26   
    phase_errors                   = 7.37   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 225.82 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.263 micro seconds
Total CPU time: 5.17 minutes
from_scatterers_fft:    598 calls, 96.33 s
gradients_fft:          543 calls, 93.94 s

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

# Date 2008-01-16 Time 03:43:53 PST -0800 (1200483833.16 s)
Start R-work = 0.5220, R-free = 0.5102 (no bulk solvent and anisotropic scale)
Final R-work = 0.2117, R-free = 0.2839 (no bulk solvent and anisotropic scale)

Start R-work = 0.5156, R-free = 0.5024
Final R-work = 0.1976, R-free = 0.2667