# Date 2008-01-16 Time 03:39:46 PST -0800 (1200483586.61 s)
#phil __OFF__

Command line arguments: "../1330.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 7323
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1330

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

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


================================== 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, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3688 2.05
Completeness in resolution range: 0.985412
Completeness with d_max=infinity: 0.982249

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3688
                             d_min =   2.0500

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, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3688 2.05
Completeness in resolution range: 0.985412
Completeness with d_max=infinity: 0.982249

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3692 -  4.3856 [2087/2110]  1878   209  10.0%
  bin  2:  4.3856 -  3.4944 [2015/2035]  1813   202  10.0%
  bin  3:  3.4944 -  3.0567 [1978/1997]  1781   197  10.0%
  bin  4:  3.0567 -  2.7790 [1933/1963]  1740   193  10.0%
  bin  5:  2.7790 -  2.5808 [1963/1982]  1766   197  10.0%
  bin  6:  2.5808 -  2.4293 [1940/1965]  1747   193   9.9%
  bin  7:  2.4293 -  2.3080 [1926/1954]  1733   193  10.0%
  bin  8:  2.3080 -  2.2079 [1926/1962]  1734   192  10.0%
  bin  9:  2.2079 -  2.1231 [1921/1963]  1728   193  10.0%
  bin 10:  2.1231 -  2.0500 [1900/1948]  1710   190  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.44 -     2.13: 4
        2.13 -     2.82: 856
        2.82 -     3.52: 4295
        3.52 -     4.21: 9004
        4.21 -     4.90: 13234
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.439 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.836 3.040 -x+1/2,-y+1,z+1/2
  " OG  SER A 245 " - " O   HOH Z 202 "  2.052 3.040 -x+1/2,-y+1,z-1/2
  " OE1 GLN A  94 " - " O   HOH Z  43 "  2.144 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 27388 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_1330/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/model_refine_001.geo

CPU time processing inputs: 9.19


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


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


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


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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5391   r_free= 0.5255   ksol= 0.00   Bsol= 0.00   scale= 0.724    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.13 A                  |
| x-ray target function (ml) for work reflections: 6.318639                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3692 -  4.8910 0.99   1363  152 0.4547 0.4607      6.6865      6.6656|
|  2:  4.8910 -  3.9031 0.99   1299  144 0.5002 0.5236      6.9279      6.9832|
|  3:  3.9031 -  3.4159 0.99   1272  141 0.5356 0.4851      6.7857      6.7861|
|  4:  3.4159 -  3.1064 0.99   1277  142 0.5453 0.4901      6.6092      6.5477|
|  5:  3.1064 -  2.8853 0.99   1255  140 0.5474 0.5160      6.4179      6.4202|
|  6:  2.8853 -  2.7162 0.99   1266  140 0.5610 0.5444       6.327      6.2789|
|  7:  2.7162 -  2.5808 0.99   1246  139 0.5631 0.5128      6.2694      6.1909|
|  8:  2.5808 -  2.4689 0.98   1249  138 0.5679 0.5248      6.2182      6.2187|
|  9:  2.4689 -  2.3742 0.98   1233  137 0.5547 0.6138      6.1373      6.1651|
| 10:  2.3742 -  2.2926 1.00   1237  138 0.5771 0.6367      6.1367      6.1668|
| 11:  2.2926 -  2.2211 0.97   1250  139 0.5650 0.5660      6.0575      6.0999|
| 12:  2.2211 -  2.1578 0.97   1224  136 0.5588 0.5422      6.0212      6.0551|
| 13:  2.1578 -  2.1011 0.99   1229  136 0.5519 0.4711      5.9147      5.8732|
| 14:  2.1011 -  2.0500 0.97   1230  137 0.5555 0.5322      5.8547      5.8039|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3692 -  4.8910  1363   152  0.59  43.45   0.75     0.63     107236.96|
|  2:  4.8910 -  3.9031  1299   144  0.56  46.98   0.80     0.61     162215.16|
|  3:  3.9031 -  3.4159  1272   141  0.44  56.45   0.74     0.53     169204.06|
|  4:  3.4159 -  3.1064  1277   142  0.32  65.66   0.73     0.40     144459.90|
|  5:  3.1064 -  2.8853  1255   140  0.27  69.68   0.67     0.32     104297.13|
|  6:  2.8853 -  2.7162  1266   140  0.25  71.58   0.66     0.28      86114.33|
|  7:  2.7162 -  2.5808  1246   139  0.23  72.93   0.67     0.25      75770.80|
|  8:  2.5808 -  2.4689  1249   138  0.16  77.91   0.68     0.18      72263.05|
|  9:  2.4689 -  2.3742  1233   137  0.08  83.91   0.68     0.09      67300.40|
| 10:  2.3742 -  2.2926  1237   138  0.02  88.27   0.65     0.03      62371.70|
| 11:  2.2926 -  2.2211  1250   139  0.07  84.91   0.70     0.08      57417.81|
| 12:  2.2211 -  2.1578  1224   136  0.12  80.98   0.71     0.15      51910.94|
| 13:  2.1578 -  2.1011  1229   136  0.13  80.51   0.68     0.15      43877.83|
| 14:  2.1011 -  2.0500  1230   137  0.14  79.84   0.66     0.15      35689.41|
|alpha:            min =        0.03 max =            0.63 mean =         0.28|
|beta:             min =    35689.41 max =       169204.06 mean =     89304.32|
|figures of merit: min =        0.00 max =            1.00 mean =         0.25|
|phase err.(work): min =        0.00 max =           90.00 mean =        71.31|
|phase err.(test): min =        0.00 max =           89.98 mean =        71.30|
|-----------------------------------------------------------------------------|

============================== 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 = 36.225007             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.582   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 4.005378              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 86.900   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      160 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      666 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1464 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2541 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3792 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4901 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6346 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7494 |
|-----------------------------------------------------------------------------|
|-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 |       55.156 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.707 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    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 = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5423   r_free= 0.5307   ksol= 0.00   Bsol= 0.00   scale= 0.700    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.13 A                  |
| x-ray target function (ml) for work reflections: 6.318894                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5355   r_free= 0.5227   ksol= 0.25   Bsol= 20.00   scale= 0.890   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.49,8.92,8.86,0.00,0.00,0.00); trace/3= 8.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.50 A                  |
| x-ray target function (ml) for work reflections: 5.048778                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 30.298033             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 87.181   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.270061              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.447   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5355      final r-factor (work) = 0.4951          |
| start r-factor (free) = 0.5227      final r-factor (free) = 0.5011          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 150.8566 = 30.30 * 0.50 * 6.3173 + 1.00 * 55.1555                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 76.2180 = 30.30 * 0.50 * 5.0203 + 1.00 * 0.1656                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4951      final r-factor (work) = 0.4520          |
| start r-factor (free) = 0.5011      final r-factor (free) = 0.4994          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.4315 = 3.27 * 1.00 * 5.0203 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 20.4962 = 3.27 * 1.00 * 6.2557 + 1.00 * 0.0396                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    161.32  23.42    None  None   None       |
|    all(noH): 2823   0      0.00    161.32  23.42    None  None   None       |
|    Sol.    : 438    0      0.00    161.32  32.14    None  None   None       |
|    Mac.    : 2385   0      0.00    111.87  21.81    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 -  16.132: 1255   |   5:    80.660 -  96.792:   37        |
|      1:    16.132 -  32.264:  844   |   6:    96.792 - 112.924:   15        |
|      2:    32.264 -  48.396:  405   |   7:   112.924 - 129.056:    4        |
|      3:    48.396 -  64.528:  178   |   8:   129.056 - 145.188:    2        |
|      4:    64.528 -  80.660:   82   |   9:   145.188 - 161.320:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4520 r_free = 0.4994             target_work(ml) = 5.845         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4511 r_free = 0.5013             target_work(ml) = 5.845         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4511   r_free= 0.5013   ksol= 0.25   Bsol= 20.00   scale= 1.095   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.49,8.92,8.86,0.00,0.00,0.00); trace/3= 8.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.08 A                  |
| x-ray target function (ml) for work reflections: 5.845090                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4504   r_free= 0.4972   ksol= 0.32   Bsol= 80.00   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.83,5.15,5.90,0.00,0.00,0.00); trace/3= 4.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.09 A                  |
| x-ray target function (ml) for work reflections: 5.846336                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.870567             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.803  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.820600              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.217  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4504      final r-factor (work) = 0.4089          |
| start r-factor (free) = 0.4972      final r-factor (free) = 0.4763          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 62.2872 = 19.87 * 0.50 * 6.2527 + 1.00 * 0.1652                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 57.8703 = 19.87 * 0.50 * 5.8132 + 1.00 * 0.1143                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4089      final r-factor (work) = 0.4101          |
| start r-factor (free) = 0.4763      final r-factor (free) = 0.4655          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8098 = 0.82 * 1.00 * 5.8132 + 1.00 * 0.0395                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1005 = 0.82 * 1.00 * 6.2020 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    162.78  19.40    None  None   None       |
|    all(noH): 2823   0      0.00    162.78  19.40    None  None   None       |
|    Sol.    : 438    0      0.00    162.78  27.30    None  None   None       |
|    Mac.    : 2385   0      0.00    101.74  17.95    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 -  16.278: 1428   |   5:    81.391 -  97.669:    8        |
|      1:    16.278 -  32.556:  985   |   6:    97.669 - 113.947:    3        |
|      2:    32.556 -  48.835:  294   |   7:   113.947 - 130.225:    1        |
|      3:    48.835 -  65.113:   76   |   8:   130.225 - 146.503:    1        |
|      4:    65.113 -  81.391:   26   |   9:   146.503 - 162.781:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4101 r_free = 0.4655             target_work(ml) = 6.194         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4098 r_free = 0.4660             target_work(ml) = 6.194         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4098   r_free= 0.4660   ksol= 0.32   Bsol= 80.00   scale= 1.044   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.83,5.15,5.90,0.00,0.00,0.00); trace/3= 4.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.77 A                  |
| x-ray target function (ml) for work reflections: 6.193536                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4097   r_free= 0.4627   ksol= 0.33   Bsol= 93.04   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.77,3.18,3.66,0.00,0.00,0.00); trace/3= 2.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.77 A                  |
| x-ray target function (ml) for work reflections: 6.194215                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.596909             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.559  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.777379              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 109.551  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4097      final r-factor (work) = 0.3617          |
| start r-factor (free) = 0.4627      final r-factor (free) = 0.4319          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.1750 = 12.60 * 0.50 * 6.2016 + 1.00 * 0.1143                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.8557 = 12.60 * 0.50 * 6.1515 + 1.00 * 0.1108                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3617      final r-factor (work) = 0.3447          |
| start r-factor (free) = 0.4319      final r-factor (free) = 0.4200          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8047 = 0.78 * 1.00 * 6.1515 + 1.00 * 0.0227                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7669 = 0.78 * 1.00 * 6.0994 + 1.00 * 0.0253                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    161.61  18.37    None  None   None       |
|    all(noH): 2823   0      0.00    161.61  18.37    None  None   None       |
|    Sol.    : 438    0      0.00    161.61  30.73    None  None   None       |
|    Mac.    : 2385   0      0.00    108.13  16.10    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 -  16.161: 1517   |   5:    80.806 -  96.967:   10        |
|      1:    16.161 -  32.322:  906   |   6:    96.967 - 113.128:    2        |
|      2:    32.322 -  48.484:  290   |   7:   113.128 - 129.289:    2        |
|      3:    48.484 -  64.645:   72   |   8:   129.289 - 145.451:    0        |
|      4:    64.645 -  80.806:   23   |   9:   145.451 - 161.612:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3447 r_free = 0.4200             target_work(ml) = 6.091         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3444 r_free = 0.4200             target_work(ml) = 6.091         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3444   r_free= 0.4200   ksol= 0.33   Bsol= 93.04   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.77,3.18,3.66,0.00,0.00,0.00); trace/3= 2.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.090968                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3444   r_free= 0.4194   ksol= 0.33   Bsol= 96.58   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.17,2.75,2.64,0.00,0.00,0.00); trace/3= 2.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.091050                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.397991             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.010  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.817184              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 91.980   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3444      final r-factor (work) = 0.2940          |
| start r-factor (free) = 0.4194      final r-factor (free) = 0.3669          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.8149 = 10.40 * 0.50 * 6.0981 + 1.00 * 0.1108                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.4900 = 10.40 * 0.50 * 6.0355 + 1.00 * 0.1115                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2940      final r-factor (work) = 0.2667          |
| start r-factor (free) = 0.3669      final r-factor (free) = 0.3517          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 23.0531 = 3.82 * 1.00 * 6.0355 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 22.6676 = 3.82 * 1.00 * 5.9308 + 1.00 * 0.0285                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    165.31  19.33    None  None   None       |
|    all(noH): 2823   0      0.00    165.31  19.33    None  None   None       |
|    Sol.    : 438    0      0.00    165.31  42.14    None  None   None       |
|    Mac.    : 2385   0      0.00    131.60  15.14    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 -  16.531: 1643   |   5:    82.656 -  99.187:   20        |
|      1:    16.531 -  33.062:  683   |   6:    99.187 - 115.718:    8        |
|      2:    33.062 -  49.594:  267   |   7:   115.718 - 132.249:    4        |
|      3:    49.594 -  66.125:  127   |   8:   132.249 - 148.780:    0        |
|      4:    66.125 -  82.656:   70   |   9:   148.780 - 165.312:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2667 r_free = 0.3517             target_work(ml) = 5.916         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2666 r_free = 0.3516             target_work(ml) = 5.916         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2666   r_free= 0.3516   ksol= 0.33   Bsol= 96.58   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.17,2.75,2.64,0.00,0.00,0.00); trace/3= 2.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.915522                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2670   r_free= 0.3514   ksol= 0.35   Bsol= 104.55   scale= 1.001  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.37,2.05,2.47,0.00,0.00,0.00); trace/3= 1.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.915355                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.831446              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.689  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.561453              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.772  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2670      final r-factor (work) = 0.2273          |
| start r-factor (free) = 0.3514      final r-factor (free) = 0.2994          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.3355 = 7.83 * 0.50 * 5.9310 + 1.00 * 0.1115                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.0386 = 7.83 * 0.50 * 5.8561 + 1.00 * 0.1079                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2273      final r-factor (work) = 0.2075          |
| start r-factor (free) = 0.2994      final r-factor (free) = 0.2765          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.0287 = 2.56 * 1.00 * 5.8561 + 1.00 * 0.0286                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.6960 = 2.56 * 1.00 * 5.7271 + 1.00 * 0.0262                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    162.92  18.48    None  None   None       |
|    all(noH): 2823   0      0.00    162.92  18.48    None  None   None       |
|    Sol.    : 438    0      0.00    162.92  47.85    None  None   None       |
|    Mac.    : 2385   0      0.00    140.00  13.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  16.292: 1840   |   5:    81.458 -  97.749:   28        |
|      1:    16.292 -  32.583:  499   |   6:    97.749 - 114.041:   12        |
|      2:    32.583 -  48.875:  214   |   7:   114.041 - 130.333:    4        |
|      3:    48.875 -  65.166:  127   |   8:   130.333 - 146.624:    2        |
|      4:    65.166 -  81.458:   96   |   9:   146.624 - 162.916:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2075 r_free = 0.2765             target_work(ml) = 5.692         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2073 r_free = 0.2768             target_work(ml) = 5.691         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2073   r_free= 0.2768   ksol= 0.35   Bsol= 104.55   scale= 0.999  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.37,2.05,2.47,0.00,0.00,0.00); trace/3= 1.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.691068                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3692 -  4.8910 0.99   1363  152 0.1262 0.1961      5.6818      5.9054|
|  2:  4.8910 -  3.9031 0.99   1299  144 0.1304 0.1867      5.8688      6.1344|
|  3:  3.9031 -  3.4159 0.99   1272  141 0.1818 0.2375      6.0023      6.2781|
|  4:  3.4159 -  3.1064 0.99   1277  142 0.2239 0.2954       5.985        6.19|
|  5:  3.1064 -  2.8853 0.99   1255  140 0.2415 0.2781      5.8665       6.017|
|  6:  2.8853 -  2.7162 0.99   1266  140 0.2358 0.3215      5.7831      5.9481|
|  7:  2.7162 -  2.5808 0.99   1246  139 0.2341 0.3091      5.7041      5.9028|
|  8:  2.5808 -  2.4689 0.98   1249  138 0.2346 0.2689      5.6805      5.8315|
|  9:  2.4689 -  2.3742 0.98   1233  137 0.2448 0.3530      5.6239      5.8954|
| 10:  2.3742 -  2.2926 1.00   1237  138 0.2340 0.3215      5.6061      5.7574|
| 11:  2.2926 -  2.2211 0.97   1250  139 0.2552 0.3086      5.5778      5.7558|
| 12:  2.2211 -  2.1578 0.97   1224  136 0.2322 0.3352      5.4921      5.8205|
| 13:  2.1578 -  2.1011 0.99   1229  136 0.2396 0.3373      5.4308      5.5741|
| 14:  2.1011 -  2.0500 0.97   1230  137 0.2332 0.3178      5.3364      5.5297|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3692 -  4.8910  1363   152  0.88  16.24   0.94     0.91      16657.66|
|  2:  4.8910 -  3.9031  1299   144  0.89  16.48   1.03     1.00      25147.69|
|  3:  3.9031 -  3.4159  1272   141  0.84  22.49   1.04     1.00      33185.79|
|  4:  3.4159 -  3.1064  1277   142  0.80  26.61   1.02     0.94      31920.28|
|  5:  3.1064 -  2.8853  1255   140  0.76  30.23   1.01     0.98      27556.34|
|  6:  2.8853 -  2.7162  1266   140  0.76  30.40   0.97     0.84      21845.29|
|  7:  2.7162 -  2.5808  1246   139  0.75  30.72   1.00     0.93      20462.96|
|  8:  2.5808 -  2.4689  1249   138  0.75  31.31   1.00     0.89      19689.01|
|  9:  2.4689 -  2.3742  1233   137  0.74  32.36   1.01     0.89      17450.75|
| 10:  2.3742 -  2.2926  1237   138  0.74  31.71   1.00     0.84      15680.62|
| 11:  2.2926 -  2.2211  1250   139  0.74  32.06   0.99     0.89      15540.47|
| 12:  2.2211 -  2.1578  1224   136  0.74  32.22   1.01     0.92      14500.29|
| 13:  2.1578 -  2.1011  1229   136  0.73  32.70   0.97     0.86      12770.96|
| 14:  2.1011 -  2.0500  1230   137  0.73  33.13   0.94     0.83      10623.19|
|alpha:            min =        0.83 max =            1.00 mean =         0.91|
|beta:             min =    10623.19 max =        33185.79 mean =     20279.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.93 mean =        28.33|
|phase err.(test): min =        0.00 max =           89.78 mean =        26.92|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2076   r_free= 0.2762   ksol= 0.35   Bsol= 108.48   scale= 0.994  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.56,-0.10,0.65,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.690519                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.05 - 15.37 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2076   r_free= 0.2762   ksol= 0.35   Bsol= 108.48   scale= 0.994  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.56,-0.10,0.65,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.690519                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3692 -  4.8910 0.99   1363  152 0.1274 0.1899      5.6749      5.8953|
|  2:  4.8910 -  3.9031 0.99   1299  144 0.1320 0.1867       5.869      6.1333|
|  3:  3.9031 -  3.4159 0.99   1272  141 0.1818 0.2363      6.0032      6.2765|
|  4:  3.4159 -  3.1064 0.99   1277  142 0.2239 0.2951      5.9851      6.1914|
|  5:  3.1064 -  2.8853 0.99   1255  140 0.2416 0.2777      5.8666      6.0161|
|  6:  2.8853 -  2.7162 0.99   1266  140 0.2356 0.3212      5.7824      5.9478|
|  7:  2.7162 -  2.5808 0.99   1246  139 0.2341 0.3093       5.704      5.9027|
|  8:  2.5808 -  2.4689 0.98   1249  138 0.2344 0.2688      5.6799      5.8309|
|  9:  2.4689 -  2.3742 0.98   1233  137 0.2446 0.3528      5.6236       5.895|
| 10:  2.3742 -  2.2926 1.00   1237  138 0.2339 0.3218      5.6062      5.7576|
| 11:  2.2926 -  2.2211 0.97   1250  139 0.2550 0.3091      5.5777      5.7569|
| 12:  2.2211 -  2.1578 0.97   1224  136 0.2321 0.3351      5.4921      5.8208|
| 13:  2.1578 -  2.1011 0.99   1229  136 0.2395 0.3366      5.4307      5.5733|
| 14:  2.1011 -  2.0500 0.97   1230  137 0.2332 0.3176      5.3366      5.5297|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3692 -  4.8910  1363   152  0.89  15.79   0.94     0.91      15952.03|
|  2:  4.8910 -  3.9031  1299   144  0.89  16.34   1.03     1.00      24709.55|
|  3:  3.9031 -  3.4159  1272   141  0.84  22.50   1.04     1.00      33208.56|
|  4:  3.4159 -  3.1064  1277   142  0.80  26.58   1.02     0.94      31868.11|
|  5:  3.1064 -  2.8853  1255   140  0.76  30.23   1.01     0.97      27541.49|
|  6:  2.8853 -  2.7162  1266   140  0.76  30.38   0.97     0.84      21833.58|
|  7:  2.7162 -  2.5808  1246   139  0.75  30.70   1.00     0.93      20443.65|
|  8:  2.5808 -  2.4689  1249   138  0.75  31.28   0.99     0.89      19657.18|
|  9:  2.4689 -  2.3742  1233   137  0.74  32.34   1.00     0.88      17442.30|
| 10:  2.3742 -  2.2926  1237   138  0.74  31.71   0.99     0.84      15680.17|
| 11:  2.2926 -  2.2211  1250   139  0.74  32.08   0.99     0.88      15567.33|
| 12:  2.2211 -  2.1578  1224   136  0.74  32.22   1.00     0.92      14499.28|
| 13:  2.1578 -  2.1011  1229   136  0.73  32.70   0.96     0.86      12773.15|
| 14:  2.1011 -  2.0500  1230   137  0.73  33.15   0.93     0.82      10627.09|
|alpha:            min =        0.82 max =            1.00 mean =         0.91|
|beta:             min =    10627.09 max =        33208.56 mean =     20186.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.93 mean =        28.28|
|phase err.(test): min =        0.00 max =           89.75 mean =        26.83|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.743)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.81    164.72  20.28    None  None   None       |
|    all(noH): 2823   0      1.81    164.72  20.28    None  None   None       |
|    Sol.    : 438    0      1.81    164.72  49.65    None  None   None       |
|    Mac.    : 2385   0      1.81    141.81  14.89    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:     1.806 -  18.098: 1840   |   5:    83.264 -  99.556:   28        |
|      1:    18.098 -  34.389:  499   |   6:    99.556 - 115.847:   12        |
|      2:    34.389 -  50.681:  214   |   7:   115.847 - 132.139:    4        |
|      3:    50.681 -  66.972:  127   |   8:   132.139 - 148.430:    2        |
|      4:    66.972 -  83.264:   96   |   9:   148.430 - 164.722:    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)= 347         
Filter by distance & map next to the model:
   mapped sites are within: 0.310 - 5.316
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 338 from: 347
   mapped sites are within: 0.710 - 5.316

peak=    7.023 closest distance to " CG  ASP A 107 " =    1.413
peak=    7.019 closest distance to " O   HOH Z 103 " =    1.459
peak=    6.474 closest distance to " C   THR A  29 " =    1.243
peak=    6.220 closest distance to " C   TYR A  30 " =    1.046
peak=    6.178 closest distance to " O   LEU A  25 " =    1.191
peak=    5.931 closest distance to " O   HOH Z  57 " =    1.772
peak=    5.735 closest distance to " O   HOH Z  53 " =    1.755
peak=    5.700 closest distance to " O   HOH Z  84 " =    1.453
peak=    5.609 closest distance to " O   HOH Z 390 " =    1.659
peak=    5.576 closest distance to " O   HOH Z  70 " =    2.482
peak=    5.563 closest distance to " O   THR A  31 " =    1.324
peak=    5.532 closest distance to " OG1 THR A  31 " =    1.021
peak=    5.516 closest distance to " O   HOH Z 206 " =    1.038
peak=    5.490 closest distance to " O   GLN A  58 " =    1.412
peak=    5.461 closest distance to " NH1 ARG A 269 " =    1.396
peak=    5.408 closest distance to " N   THR A  29 " =    0.965
peak=    5.383 closest distance to " O   ALA A 299 " =    1.015
peak=    5.349 closest distance to " O   HOH Z  91 " =    1.463
peak=    5.349 closest distance to " CD  ARG A  36 " =    1.260
peak=    5.329 closest distance to " O   HOH Z 138 " =    1.567
peak=    5.311 closest distance to " O   HOH Z 426 " =    1.473
peak=    5.191 closest distance to " NH2 ARG A 269 " =    1.057
peak=    5.102 closest distance to " O   HOH Z 342 " =    1.829
peak=    5.087 closest distance to " NH1 ARG A 138 " =    1.108
peak=    5.086 closest distance to " O   HOH Z 159 " =    1.549
peak=    5.069 closest distance to " O   HOH Z  69 " =    1.264
peak=    5.051 closest distance to " CG2 THR A  31 " =    1.226
peak=    4.954 closest distance to " ND2 ASN A 249 " =    0.982
peak=    4.948 closest distance to " O   SER A   3 " =    1.471
peak=    4.945 closest distance to " O   HOH Z  41 " =    1.517
peak=    4.923 closest distance to " ND2 ASN A 215 " =    1.085
peak=    4.923 closest distance to " OD1 ASN A 301 " =    1.322
peak=    4.857 closest distance to " O   VAL A 121 " =    0.991
peak=    4.816 closest distance to " O   HOH Z 117 " =    2.230
peak=    4.815 closest distance to " CG1 ILE A 120 " =    1.367
peak=    4.793 closest distance to " C   GLN A  73 " =    1.471
peak=    4.750 closest distance to " CG BARG A 275 " =    1.623
peak=    4.725 closest distance to " CG1 ILE A 234 " =    1.691
peak=    4.707 closest distance to " NE2 HIS A 115 " =    1.288
peak=    4.698 closest distance to " ND2 ASN A 110 " =    1.195
peak=    4.686 closest distance to " CD  ARG A  36 " =    1.152
peak=    4.647 closest distance to " N   SER A 164 " =    1.052
peak=    4.625 closest distance to " O   HOH Z 417 " =    1.523
peak=    4.595 closest distance to " OH  TYR A  68 " =    1.264
peak=    4.584 closest distance to " CG1BVAL A 121 " =    1.555
peak=    4.572 closest distance to " CA  ARG A  36 " =    1.131
peak=    4.532 closest distance to " O   HOH Z 104 " =    1.839
peak=    4.501 closest distance to " OG  SER A  28 " =    0.988
peak=    4.485 closest distance to " CD1 ILE A 263 " =    1.482
peak=    4.481 closest distance to " CA  VAL A 230 " =    1.445
peak=    4.421 closest distance to " N   SER A  28 " =    1.083
peak=    4.394 closest distance to " ND2 ASN A  74 " =    1.100
peak=    4.390 closest distance to " O   GLN A  11 " =    0.981
peak=    4.379 closest distance to " N   PHE A  59 " =    1.053
peak=    4.374 closest distance to " O   HOH Z 190 " =    1.172
peak=    4.346 closest distance to " CA  ARG A  66 " =    1.004
peak=    4.343 closest distance to " OG  SER A  97 " =    1.464
peak=    4.334 closest distance to " CB  ASN A 142 " =    1.099
peak=    4.321 closest distance to " CG  LEU A   5 " =    1.393
peak=    4.314 closest distance to " N   THR A  31 " =    0.775
peak=    4.300 closest distance to " N   SER A   3 " =    0.986
peak=    4.293 closest distance to " CE3 TRP A  85 " =    1.221
peak=    4.291 closest distance to " O   HOH Z 248 " =    1.701
peak=    4.284 closest distance to " CD  ARG A 138 " =    1.503
peak=    4.258 closest distance to " O   ARG A 275 " =    0.890
peak=    4.249 closest distance to " CA  ASP A  27 " =    0.914
peak=    4.224 closest distance to " CB  SER A  26 " =    1.035
peak=    4.207 closest distance to " O   HOH Z  47 " =    1.675
peak=    4.198 closest distance to " CD BLYS A 290 " =    1.244
peak=    4.177 closest distance to " O   HOH Z 411 " =    3.039
peak=    4.158 closest distance to " CA  ALA A 160 " =    1.167
peak=    4.119 closest distance to " O   HOH Z 303 " =    1.581
peak=    4.119 closest distance to " O   HOH Z 131 " =    1.424
peak=    4.118 closest distance to " O   TYR A 116 " =    1.125
peak=    4.114 closest distance to " O   HOH Z 120 " =    2.044
peak=    4.104 closest distance to " ND2 ASN A 301 " =    1.122
peak=    4.094 closest distance to " O   HOH Z   2 " =    3.378
peak=    4.082 closest distance to " CG2 THR A 157 " =    1.025
peak=    4.065 closest distance to " CB  SER A 216 " =    1.056
peak=    4.024 closest distance to " N   ARG A 275 " =    0.924
peak=    4.021 closest distance to " N   PHE A  61 " =    0.710
peak=    4.008 closest distance to " N   ASP A 298 " =    0.949
peak=    4.008 closest distance to " N   TYR A  30 " =    0.896
peak=    3.989 closest distance to " CB  TRP A 179 " =    1.108
peak=    3.985 closest distance to " O   HOH Z 158 " =    3.219
peak=    3.975 closest distance to " OG ASER A 134 " =    1.528
peak=    3.972 closest distance to " O   HOH Z 425 " =    2.415
peak=    3.960 closest distance to " O   GLU A   2 " =    1.883
peak=    3.960 closest distance to " OD2 ASP A 270 " =    1.021
peak=    3.952 closest distance to " O   HOH Z  67 " =    1.829
peak=    3.944 closest distance to " O   SER A 206 " =    1.105
peak=    3.943 closest distance to " CB  VAL A 121 " =    1.281
peak=    3.940 closest distance to " O   HOH Z 335 " =    1.216
peak=    3.935 closest distance to " CZ  PHE A 218 " =    1.311
peak=    3.933 closest distance to " CB  SER A  63 " =    1.423
peak=    3.921 closest distance to " O   HOH Z 132 " =    3.756
peak=    3.916 closest distance to " CD  ARG A 269 " =    1.190
peak=    3.915 closest distance to " O   HOH Z 214 " =    3.387
peak=    3.894 closest distance to " O   HOH Z  61 " =    1.644
peak=    3.892 closest distance to " CB  LEU A  25 " =    1.072
peak=    3.886 closest distance to " CG1 VAL A 230 " =    1.235
peak=    3.881 closest distance to " CG  ASN A  69 " =    1.101
peak=    3.873 closest distance to " CA  HIS A 115 " =    1.074
peak=    3.872 closest distance to " OD1 ASN A  60 " =    1.155
peak=    3.868 closest distance to " O   HOH Z  90 " =    2.539
peak=    3.864 closest distance to " O   HOH Z 419 " =    2.307
peak=    3.856 closest distance to " CG  ARG A 269 " =    1.200
peak=    3.853 closest distance to " CD  ARG A 269 " =    1.379
peak=    3.843 closest distance to " O   GLU A  53 " =    0.919
peak=    3.843 closest distance to " O   HOH Z 262 " =    1.091
peak=    3.827 closest distance to " O   GLU A 152 " =    1.225
peak=    3.820 closest distance to " SD  MET A 185 " =    1.208
peak=    3.800 closest distance to " OG1 THR A  29 " =    1.397
peak=    3.795 closest distance to " NH1BARG A 275 " =    1.532
peak=    3.790 closest distance to " CB  ALA A 137 " =    1.298
peak=    3.784 closest distance to " N   SER A  26 " =    0.969
peak=    3.769 closest distance to " CD  PRO A  54 " =    1.297
peak=    3.763 closest distance to " CD2 LEU A 228 " =    1.409
peak=    3.759 closest distance to " CA  TRP A 274 " =    1.159
peak=    3.756 closest distance to " O   HOH Z 379 " =    1.981
peak=    3.755 closest distance to " O   GLN A  77 " =    0.858
peak=    3.751 closest distance to " NH2 ARG A  36 " =    1.056
peak=    3.750 closest distance to " O   VAL A  72 " =    1.081
peak=    3.748 closest distance to " CD2 TYR A  68 " =    1.106
peak=    3.745 closest distance to " CG  GLN A  77 " =    1.134
peak=    3.744 closest distance to " CB  GLN A  88 " =    1.459
peak=    3.744 closest distance to " ND1 HIS A  81 " =    1.523
peak=    3.743 closest distance to " CB  SER A  97 " =    1.568
peak=    3.743 closest distance to " OG ASER A  12 " =    1.159
peak=    3.734 closest distance to " N   LYS A 119 " =    1.058
peak=    3.729 closest distance to " CD1 LEU A 167 " =    1.249
peak=    3.727 closest distance to " NH1 ARG A  36 " =    1.525
peak=    3.714 closest distance to " CB  ASN A  69 " =    1.194
peak=    3.714 closest distance to " CB  THR A 279 " =    1.396
peak=    3.713 closest distance to " CZ3 TRP A  92 " =    1.824
peak=    3.707 closest distance to " N   ALA A 256 " =    1.095
peak=    3.691 closest distance to " CD1 LEU A 297 " =    1.158
peak=    3.683 closest distance to " CG  GLN A  11 " =    1.168
peak=    3.680 closest distance to " O   ASN A  74 " =    1.268
peak=    3.680 closest distance to " CB  ASN A 176 " =    1.056
peak=    3.677 closest distance to " CB  PRO A  54 " =    1.305
peak=    3.676 closest distance to " OD2 ASP A 298 " =    1.288
peak=    3.667 closest distance to " O   HOH Z 388 " =    1.719
peak=    3.665 closest distance to " O   HOH Z 386 " =    1.228
peak=    3.663 closest distance to " CG1 ILE A  20 " =    1.279
peak=    3.655 closest distance to " O   SER A  28 " =    0.972
peak=    3.651 closest distance to " O   HOH Z 128 " =    1.672
peak=    3.649 closest distance to " O   THR A 251 " =    1.251
peak=    3.641 closest distance to " CB  PRO A 243 " =    1.484
peak=    3.623 closest distance to " CG  ASP A 231 " =    0.977
peak=    3.622 closest distance to " OD2 ASP A  65 " =    1.091
peak=    3.615 closest distance to " O   HOH Z 407 " =    2.612
peak=    3.609 closest distance to " CB  ALA A 244 " =    1.296
peak=    3.601 closest distance to " CB  TYR A  30 " =    1.099
peak=    3.600 closest distance to " O   HOH Z 422 " =    1.239
peak=    3.594 closest distance to " O   HOH Z 146 " =    1.842
peak=    3.590 closest distance to " N   ALA A 161 " =    0.893
peak=    3.589 closest distance to " O   HOH Z 303 " =    2.284
peak=    3.580 closest distance to " CD1 LEU A 255 " =    1.271
peak=    3.580 closest distance to " O   HOH Z 250 " =    1.554
peak=    3.580 closest distance to " CG  GLU A 277 " =    2.636
peak=    3.574 closest distance to " CG  GLN A 183 " =    1.349
peak=    3.564 closest distance to " O   HOH Z   4 " =    1.867
peak=    3.561 closest distance to " NE1 TRP A  92 " =    1.258
peak=    3.560 closest distance to " O   VAL A 189 " =    1.191
peak=    3.560 closest distance to " O   HOH Z 139 " =    1.108
peak=    3.557 closest distance to " N   GLN A  11 " =    1.021
peak=    3.557 closest distance to " O   HOH Z 209 " =    2.128
peak=    3.556 closest distance to " CG1 VAL A 296 " =    1.313
peak=    3.553 closest distance to " O   HOH Z 343 " =    2.253
peak=    3.550 closest distance to " O   PHE A 192 " =    1.215
peak=    3.548 closest distance to " N   GLU A 277 " =    0.995
peak=    3.543 closest distance to " OE1 GLU A   2 " =    1.235
peak=    3.537 closest distance to " CZ3 TRP A 274 " =    4.962
peak=    3.530 closest distance to " O   GLN A  55 " =    1.004
peak=    3.525 closest distance to " O   HOH Z 156 " =    4.811
peak=    3.519 closest distance to " O   PRO A  90 " =    1.522
peak=    3.518 closest distance to " O   HOH Z  52 " =    1.293
peak=    3.518 closest distance to " O   HOH Z 377 " =    1.904
peak=    3.515 closest distance to " N   ASN A 224 " =    1.535
peak=    3.504 closest distance to " O   ASP A 298 " =    0.882
peak=    3.501 closest distance to " CA  THR A 246 " =    1.173
peak=    3.497 closest distance to " CB  SER A 258 " =    0.754
peak=    3.496 closest distance to " O   HOH Z 171 " =    2.326
peak=    3.495 closest distance to " CA  TRP A  92 " =    1.435
peak=    3.492 closest distance to " CG  ARG A  36 " =    1.057
peak=    3.488 closest distance to " CD  ARG A  56 " =    1.302
peak=    3.486 closest distance to " CD2 LEU A 167 " =    0.839
peak=    3.482 closest distance to " O   HOH Z 178 " =    1.231
peak=    3.482 closest distance to " NH2 ARG A  56 " =    1.841
peak=    3.480 closest distance to " CG1 VAL A 153 " =    1.314
peak=    3.480 closest distance to " O   HOH Z 118 " =    4.916
peak=    3.478 closest distance to " O   TRP A 274 " =    2.654
peak=    3.467 closest distance to " CG2BVAL A  41 " =    0.822
peak=    3.465 closest distance to " O   HOH Z 186 " =    3.946
peak=    3.461 closest distance to " O   GLU A  53 " =    1.489
peak=    3.453 closest distance to " O   HOH Z  69 " =    1.762
peak=    3.451 closest distance to " CG2 THR A   4 " =    1.387
peak=    3.450 closest distance to " O   HOH Z 215 " =    1.460
peak=    3.448 closest distance to " O   HOH Z 277 " =    1.602
peak=    3.445 closest distance to " O   HOH Z 415 " =    1.342
peak=    3.445 closest distance to " N   VAL A 265 " =    0.915
peak=    3.445 closest distance to " O   ASN A  60 " =    1.031
peak=    3.438 closest distance to " CB  SER A 273 " =    1.010
peak=    3.427 closest distance to " CA  GLY A  80 " =    0.860
peak=    3.415 closest distance to " CB  ALA A 129 " =    1.150
peak=    3.415 closest distance to " CB  ALA A 114 " =    1.965
peak=    3.407 closest distance to " CD1 TRP A 274 " =    1.137
peak=    3.403 closest distance to " O   HOH Z 234 " =    3.671
peak=    3.399 closest distance to " O   HOH Z 286 " =    1.845
peak=    3.395 closest distance to " CB  VAL A 296 " =    1.374
peak=    3.393 closest distance to " O   HOH Z 124 " =    1.295
peak=    3.391 closest distance to " N   SER A  32 " =    0.792
peak=    3.388 closest distance to " CD2 PHE A  38 " =    0.904
peak=    3.386 closest distance to " CG2 VAL A 230 " =    1.074
peak=    3.385 closest distance to " O   HOH Z  89 " =    4.222
peak=    3.384 closest distance to " CA  GLY A 196 " =    0.903
peak=    3.382 closest distance to " OD1 ASP A 272 " =    0.918
peak=    3.375 closest distance to " O   HOH Z 149 " =    1.835
peak=    3.373 closest distance to " OE1 GLN A  73 " =    1.556
peak=    3.371 closest distance to " O   HOH Z  65 " =    1.313
peak=    3.368 closest distance to " O   THR A 157 " =    1.406
peak=    3.365 closest distance to " O   HOH Z 171 " =    3.403
peak=    3.362 closest distance to " CD2 LEU A 281 " =    1.135
peak=    3.357 closest distance to " CA  TRP A  70 " =    1.055
peak=    3.349 closest distance to " N   LEU A 297 " =    1.211
peak=    3.348 closest distance to " O   HOH Z 162 " =    2.556
peak=    3.347 closest distance to " O   HOH Z 170 " =    3.909
peak=    3.346 closest distance to " O   HOH Z 427 " =    3.196
peak=    3.345 closest distance to " OH  TYR A 169 " =    1.003
peak=    3.344 closest distance to " CG  GLN A  55 " =    1.042
peak=    3.344 closest distance to " N   ASP A 272 " =    1.044
peak=    3.342 closest distance to " CE AMET A  47 " =    0.808
peak=    3.336 closest distance to " CG2 VAL A 257 " =    0.726
peak=    3.329 closest distance to " O   HOH Z 112 " =    2.453
peak=    3.329 closest distance to " CA  ALA A 100 " =    1.182
peak=    3.328 closest distance to " O   HOH Z 272 " =    1.817
peak=    3.323 closest distance to " O   HOH Z 213 " =    1.766
peak=    3.322 closest distance to " O   ARG A 138 " =    1.153
peak=    3.320 closest distance to " CE1 TYR A 186 " =    1.229
peak=    3.319 closest distance to " OG ASER A 212 " =    2.160
peak=    3.317 closest distance to " CB  ALA A  34 " =    0.905
peak=    3.316 closest distance to " CB  ASP A 140 " =    1.224
peak=    3.310 closest distance to " CB  ARG A 195 " =    0.989
peak=    3.310 closest distance to " O   HOH Z 134 " =    2.583
peak=    3.309 closest distance to " N   ALA A 104 " =    0.985
peak=    3.304 closest distance to " CG2BVAL A  41 " =    1.323
peak=    3.299 closest distance to " CG  GLU A  37 " =    1.440
peak=    3.296 closest distance to " O   HOH Z 158 " =    2.398
peak=    3.292 closest distance to " O   HOH Z 401 " =    1.426
peak=    3.291 closest distance to " O   HOH Z 152 " =    2.338
peak=    3.289 closest distance to " CA  THR A 279 " =    1.043
peak=    3.283 closest distance to " CB  GLU A   2 " =    1.028
peak=    3.282 closest distance to " O   HOH Z 132 " =    1.486
peak=    3.282 closest distance to " N   VAL A 121 " =    1.131
peak=    3.281 closest distance to " NE2 HIS A 108 " =    0.833
peak=    3.278 closest distance to " O   HOH Z  80 " =    2.406
peak=    3.277 closest distance to " O   HOH Z 201 " =    2.708
peak=    3.275 closest distance to " CE2 PHE A 155 " =    1.063
peak=    3.274 closest distance to " CA  TRP A 274 " =    1.173
peak=    3.274 closest distance to " CB  ASN A 187 " =    1.341
peak=    3.273 closest distance to " O   HOH Z 435 " =    3.271
peak=    3.270 closest distance to " CE  MET A 188 " =    2.512
peak=    3.269 closest distance to " CA  ALA A 154 " =    0.990
peak=    3.264 closest distance to " OXT GLY A 302 " =    2.975
peak=    3.262 closest distance to " CB  TRP A  70 " =    1.078
peak=    3.256 closest distance to " CB  HIS A  81 " =    1.199
peak=    3.251 closest distance to " O   SER A  26 " =    1.583
peak=    3.250 closest distance to " OD1 ASN A 148 " =    1.592
peak=    3.250 closest distance to " O   HOH Z  57 " =    2.163
peak=    3.250 closest distance to " CB  ARG A 138 " =    0.999
peak=    3.245 closest distance to " O   HOH Z  28 " =    1.983
peak=    3.244 closest distance to " CD2 LEU A 255 " =    1.363
peak=    3.243 closest distance to " O   HOH Z 189 " =    5.084
peak=    3.242 closest distance to " OH  TYR A 247 " =    1.276
peak=    3.238 closest distance to " O   HOH Z 148 " =    3.783
peak=    3.232 closest distance to " CG2 VAL A 197 " =    1.620
peak=    3.232 closest distance to " N   ASN A 187 " =    0.801
peak=    3.230 closest distance to " OG  SER A   3 " =    1.032
peak=    3.228 closest distance to " CA  ASN A 215 " =    1.786
peak=    3.226 closest distance to " CG  GLU A 277 " =    3.237
peak=    3.226 closest distance to " OG  SER A 206 " =    1.160
peak=    3.226 closest distance to " O   HOH Z 298 " =    1.852
peak=    3.222 closest distance to " O   HOH Z 298 " =    5.316
peak=    3.217 closest distance to " OE1 GLN A  94 " =    1.185
peak=    3.216 closest distance to " O   ASN A  69 " =    1.155
peak=    3.209 closest distance to " CD  LYS A  48 " =    1.261
peak=    3.202 closest distance to " O   HOH Z 156 " =    4.458
peak=    3.202 closest distance to " CB  ASN A  39 " =    0.815
peak=    3.201 closest distance to " O   HOH Z 326 " =    2.272
peak=    3.199 closest distance to " CA  GLY A 133 " =    3.874
peak=    3.197 closest distance to " O   HOH Z   4 " =    2.371
peak=    3.195 closest distance to " CA  GLY A  35 " =    1.002
peak=    3.193 closest distance to " O   ALA A 165 " =    1.298
peak=    3.192 closest distance to " N   TYR A 169 " =    1.101
peak=    3.191 closest distance to " OG BSER A 210 " =    2.727
peak=    3.189 closest distance to " CB  ALA A 114 " =    0.866
peak=    3.186 closest distance to " CB  PRO A  90 " =    1.542
peak=    3.184 closest distance to " CG2 THR A  29 " =    1.073
peak=    3.183 closest distance to " O   HOH Z 393 " =    3.589
peak=    3.180 closest distance to " O   ASP A 231 " =    0.748
peak=    3.177 closest distance to " O   HOH Z 355 " =    2.435
peak=    3.176 closest distance to " O   ARG A  14 " =    1.215
peak=    3.176 closest distance to " CG  GLU A 236 " =    0.906
peak=    3.172 closest distance to " O   HOH Z 397 " =    1.183
peak=    3.172 closest distance to " NE2 HIS A  86 " =    1.402
peak=    3.169 closest distance to " CA  GLU A 152 " =    0.836
peak=    3.159 closest distance to " O   HOH Z 193 " =    2.549
peak=    3.157 closest distance to " O   HOH Z 428 " =    4.576
peak=    3.152 closest distance to " O   HOH Z 153 " =    2.932
peak=    3.145 closest distance to " N   ALA A   1 " =    2.136
peak=    3.144 closest distance to " OG  SER A 288 " =    0.888
peak=    3.144 closest distance to " CB  SER A  62 " =    1.246
peak=    3.143 closest distance to " O   HOH Z   5 " =    1.974
peak=    3.140 closest distance to " OG1 THR A  42 " =    1.091
peak=    3.133 closest distance to " O   LYS A 289 " =    1.128
peak=    3.133 closest distance to " OD2 ASP A 272 " =    1.612
peak=    3.129 closest distance to " N   THR A  42 " =    1.148
peak=    3.126 closest distance to " CA  ARG A 195 " =    1.185
peak=    3.126 closest distance to " CA  ARG A  24 " =    0.897
peak=    3.117 closest distance to " C   CYS A 254 " =    2.354
peak=    3.117 closest distance to " OE1 GLU A 277 " =    1.235
peak=    3.113 closest distance to " CB  ALA A 161 " =    0.920
peak=    3.109 closest distance to " NH2AARG A 145 " =    1.180
peak=    3.108 closest distance to " O   HOH Z 339 " =    1.861
peak=    3.103 closest distance to " O   HOH Z 167 " =    1.286
peak=    3.094 closest distance to " CG  PHE A 208 " =    1.131
peak=    3.091 closest distance to " O   HOH Z 345 " =    3.672
peak=    3.085 closest distance to " NH1 ARG A  79 " =    0.915
peak=    3.068 closest distance to " CD  LYS A 117 " =    0.965
peak=    3.059 closest distance to " CB  SER A  62 " =    4.001
peak=    3.055 closest distance to " CD1 ILE A  33 " =    1.963
peak=    3.051 closest distance to " O   HOH Z 389 " =    1.981
peak=    3.049 closest distance to " CA  GLY A 287 " =    1.574
peak=    3.041 closest distance to " SG ACYS A 201 " =    0.794
peak=    3.036 closest distance to " O   HOH Z 214 " =    1.594
peak=    3.012 closest distance to " N   TRP A 274 " =    1.075
peak=    3.005 closest distance to " O   HOH Z 185 " =    2.071

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 234         
Filter by distance & map next to the model:
   mapped sites are within: 0.431 - 5.844
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 232 from: 234
   mapped sites are within: 0.759 - 5.844

peak=   -6.111 closest distance to " O   SER A  28 " =    0.989
peak=   -4.400 closest distance to " C   TYR A  30 " =    0.857
peak=   -4.397 closest distance to " NH1 ARG A 219 " =    2.164
peak=   -4.327 closest distance to " O   HOH Z  93 " =    2.273
peak=   -4.320 closest distance to " OD1 ASN A  69 " =    1.174
peak=   -4.318 closest distance to " N   ASP A 272 " =    1.170
peak=   -4.241 closest distance to " O   VAL A 121 " =    1.052
peak=   -4.239 closest distance to " OG1 THR A 251 " =    2.356
peak=   -4.236 closest distance to " O   HOH Z 118 " =    1.774
peak=   -4.220 closest distance to " C   GLY A  35 " =    1.118
peak=   -4.212 closest distance to " O   ARG A  56 " =    4.045
peak=   -4.177 closest distance to " CE3 TRP A  70 " =    1.369
peak=   -4.147 closest distance to " OD1 ASP A 107 " =    0.923
peak=   -4.134 closest distance to " CD  ARG A 269 " =    2.390
peak=   -4.132 closest distance to " O   HOH Z   2 " =    2.584
peak=   -4.110 closest distance to " C   GLN A  58 " =    0.881
peak=   -4.087 closest distance to " O   HOH Z 115 " =    2.006
peak=   -4.041 closest distance to " O   ASP A  27 " =    0.846
peak=   -4.037 closest distance to " CA  GLY A  23 " =    2.528
peak=   -4.004 closest distance to " O   THR A  29 " =    0.909
peak=   -3.996 closest distance to " N   LEU A  25 " =    1.179
peak=   -3.986 closest distance to " O   HOH Z 250 " =    1.251
peak=   -3.964 closest distance to " OG  SER A   3 " =    1.163
peak=   -3.953 closest distance to " N   ARG A 275 " =    0.829
peak=   -3.938 closest distance to " CB  THR A  29 " =    1.066
peak=   -3.929 closest distance to " CG  ASN A 110 " =    1.364
peak=   -3.891 closest distance to " O   HOH Z 344 " =    1.821
peak=   -3.886 closest distance to " O   HOH Z 124 " =    1.645
peak=   -3.886 closest distance to " O   HOH Z 207 " =    1.485
peak=   -3.864 closest distance to " CG2 THR A  31 " =    0.807
peak=   -3.845 closest distance to " N   ARG A 275 " =    0.927
peak=   -3.827 closest distance to " N   GLY A 287 " =    1.473
peak=   -3.824 closest distance to " CD1 ILE A 151 " =    2.058
peak=   -3.822 closest distance to " CD1 LEU A   5 " =    1.682
peak=   -3.818 closest distance to " CG  LEU A   5 " =    1.184
peak=   -3.811 closest distance to " O   VAL A  72 " =    1.052
peak=   -3.809 closest distance to " CA  GLY A  80 " =    1.174
peak=   -3.807 closest distance to " CA  GLY A  23 " =    3.281
peak=   -3.802 closest distance to " C   LEU A 228 " =    1.992
peak=   -3.776 closest distance to " NZ  LYS A 289 " =    1.260
peak=   -3.761 closest distance to " O   HOH Z 257 " =    1.825
peak=   -3.752 closest distance to " N   ASP A  27 " =    1.076
peak=   -3.747 closest distance to " CG  PHE A 130 " =    1.164
peak=   -3.735 closest distance to " O   HOH Z  43 " =    1.946
peak=   -3.709 closest distance to " O   HOH Z   9 " =    2.219
peak=   -3.703 closest distance to " CA  GLY A 241 " =    3.822
peak=   -3.702 closest distance to " O   HOH Z 265 " =    1.533
peak=   -3.693 closest distance to " C   GLN A  58 " =    1.119
peak=   -3.688 closest distance to " CB  ALA A 256 " =    2.100
peak=   -3.681 closest distance to " CG  LEU A  83 " =    1.862
peak=   -3.669 closest distance to " CA  ILE A 239 " =    1.742
peak=   -3.658 closest distance to " CD  GLN A 223 " =    1.740
peak=   -3.649 closest distance to " O   SER A   3 " =    0.991
peak=   -3.633 closest distance to " CE3 TRP A 274 " =    2.813
peak=   -3.624 closest distance to " O   HOH Z 411 " =    4.641
peak=   -3.613 closest distance to " O   GLN A  58 " =    1.300
peak=   -3.611 closest distance to " O   HOH Z 179 " =    2.206
peak=   -3.607 closest distance to " C   LEU A 101 " =    1.096
peak=   -3.602 closest distance to " O   HOH Z 103 " =    1.042
peak=   -3.591 closest distance to " CA  GLN A  77 " =    1.407
peak=   -3.588 closest distance to " CB  VAL A 265 " =    0.897
peak=   -3.586 closest distance to " C   TRP A 274 " =    0.791
peak=   -3.581 closest distance to " CB  ASN A 215 " =    1.754
peak=   -3.577 closest distance to " OH  TYR A  30 " =    1.773
peak=   -3.571 closest distance to " O   GLY A 241 " =    2.224
peak=   -3.569 closest distance to " O   HOH Z 102 " =    1.421
peak=   -3.559 closest distance to " OD2 ASP A 107 " =    2.088
peak=   -3.550 closest distance to " O   HOH Z 372 " =    1.743
peak=   -3.547 closest distance to " O   HOH Z 400 " =    1.126
peak=   -3.547 closest distance to " CB  ASN A  69 " =    1.391
peak=   -3.546 closest distance to " O   HOH Z 420 " =    1.340
peak=   -3.541 closest distance to " C   ASN A  74 " =    1.037
peak=   -3.541 closest distance to " CE  MET A 105 " =    2.472
peak=   -3.535 closest distance to " CG  ARG A 269 " =    1.564
peak=   -3.530 closest distance to " N   MET A 185 " =    1.427
peak=   -3.519 closest distance to " O   HOH Z 422 " =    1.464
peak=   -3.518 closest distance to " N   SER A 134 " =    1.222
peak=   -3.515 closest distance to " C   VAL A 265 " =    0.972
peak=   -3.514 closest distance to " OG BSER A 164 " =    1.651
peak=   -3.504 closest distance to " O   HOH Z 216 " =    5.844
peak=   -3.495 closest distance to " CB  ARG A 159 " =    1.923
peak=   -3.495 closest distance to " CG  ASP A 231 " =    1.075
peak=   -3.490 closest distance to " CB  SER A  97 " =    1.121
peak=   -3.488 closest distance to " O   HOH Z  19 " =    1.343
peak=   -3.486 closest distance to " O   HOH Z 390 " =    1.115
peak=   -3.485 closest distance to " CG  GLN A 103 " =    2.169
peak=   -3.484 closest distance to " CG1 VAL A 232 " =    2.340
peak=   -3.481 closest distance to " CG  GLN A 103 " =    1.918
peak=   -3.479 closest distance to " CE3 TRP A  70 " =    1.088
peak=   -3.477 closest distance to " ND2 ASN A 249 " =    1.252
peak=   -3.475 closest distance to " O   HOH Z 417 " =    1.564
peak=   -3.468 closest distance to " CZ  PHE A 192 " =    1.144
peak=   -3.467 closest distance to " O   VAL A  67 " =    2.663
peak=   -3.467 closest distance to " CG1 VAL A 112 " =    2.763
peak=   -3.465 closest distance to " O   HOH Z 329 " =    1.597
peak=   -3.464 closest distance to " O   HOH Z  55 " =    2.150
peak=   -3.458 closest distance to " NH2AARG A 275 " =    5.025
peak=   -3.458 closest distance to " CG  PRO A 243 " =    1.899
peak=   -3.453 closest distance to " O   HOH Z 106 " =    2.035
peak=   -3.450 closest distance to " NE1 TRP A 150 " =    2.418
peak=   -3.448 closest distance to " CG  ASP A  65 " =    1.115
peak=   -3.446 closest distance to " O   THR A 220 " =    1.837
peak=   -3.446 closest distance to " O   THR A 246 " =    1.739
peak=   -3.445 closest distance to " O   HOH Z  15 " =    1.358
peak=   -3.439 closest distance to " O   HOH Z  50 " =    1.530
peak=   -3.433 closest distance to " N   ALA A 161 " =    1.272
peak=   -3.427 closest distance to " N   THR A  52 " =    1.356
peak=   -3.425 closest distance to " C   ALA A 299 " =    0.991
peak=   -3.425 closest distance to " CA  VAL A 197 " =    1.337
peak=   -3.422 closest distance to " CG1 ILE A 263 " =    1.825
peak=   -3.420 closest distance to " CZ  ARG A 138 " =    1.604
peak=   -3.415 closest distance to " CA  THR A 264 " =    1.304
peak=   -3.414 closest distance to " NE2 HIS A  86 " =    0.831
peak=   -3.414 closest distance to " ND2 ASN A 110 " =    0.981
peak=   -3.414 closest distance to " CD2 LEU A 237 " =    2.330
peak=   -3.405 closest distance to " O   ILE A 106 " =    1.890
peak=   -3.402 closest distance to " CD2 TYR A  30 " =    2.643
peak=   -3.401 closest distance to " C   ILE A 120 " =    1.158
peak=   -3.400 closest distance to " CB  LEU A 167 " =    1.982
peak=   -3.399 closest distance to " O   ASN A 142 " =    1.992
peak=   -3.398 closest distance to " CZ3 TRP A 150 " =    1.576
peak=   -3.396 closest distance to " NE2 GLN A  58 " =    2.860
peak=   -3.380 closest distance to " OE1 GLN A 205 " =    1.954
peak=   -3.378 closest distance to " O   HOH Z 100 " =    1.078
peak=   -3.376 closest distance to " O   HOH Z 135 " =    3.458
peak=   -3.371 closest distance to " CD  GLN A  77 " =    1.039
peak=   -3.347 closest distance to " CZ  TYR A 116 " =    1.369
peak=   -3.345 closest distance to " O   HOH Z  54 " =    1.521
peak=   -3.342 closest distance to " N   THR A  18 " =    1.328
peak=   -3.341 closest distance to " CG2 ILE A 120 " =    1.185
peak=   -3.341 closest distance to " CA  SER A  28 " =    1.920
peak=   -3.341 closest distance to " O   HOH Z 352 " =    1.890
peak=   -3.339 closest distance to " CA  ARG A  56 " =    1.072
peak=   -3.338 closest distance to " OE1 GLN A 122 " =    2.219
peak=   -3.332 closest distance to " NE2 GLN A  58 " =    1.617
peak=   -3.330 closest distance to " O   HOH Z  19 " =    1.872
peak=   -3.330 closest distance to " O   HOH Z 427 " =    3.116
peak=   -3.328 closest distance to " CD1 ILE A 151 " =    2.249
peak=   -3.325 closest distance to " O   HOH Z 379 " =    1.418
peak=   -3.324 closest distance to " C   MET A 188 " =    1.400
peak=   -3.323 closest distance to " O   HOH Z 182 " =    3.277
peak=   -3.323 closest distance to " O   HOH Z 179 " =    1.003
peak=   -3.322 closest distance to " N   PHE A  61 " =    0.936
peak=   -3.316 closest distance to " O   HOH Z 138 " =    1.264
peak=   -3.314 closest distance to " CG  ASP A 298 " =    1.932
peak=   -3.312 closest distance to " O   HOH Z 368 " =    1.344
peak=   -3.306 closest distance to " O   TRP A 123 " =    1.866
peak=   -3.305 closest distance to " CG1 VAL A 153 " =    2.177
peak=   -3.303 closest distance to " O   HOH Z 402 " =    1.737
peak=   -3.302 closest distance to " N   GLN A  55 " =    1.012
peak=   -3.302 closest distance to " O   HOH Z 235 " =    1.499
peak=   -3.300 closest distance to " CG2 VAL A 202 " =    2.489
peak=   -3.294 closest distance to " OE1 GLN A  88 " =    2.966
peak=   -3.290 closest distance to " CD1 PHE A  59 " =    2.429
peak=   -3.283 closest distance to " OE1 GLU A  53 " =    1.091
peak=   -3.280 closest distance to " SG  CYS A 168 " =    1.171
peak=   -3.280 closest distance to " OD1 ASN A 301 " =    0.759
peak=   -3.280 closest distance to " N   ALA A 184 " =    1.140
peak=   -3.278 closest distance to " O   SER A 276 " =    1.536
peak=   -3.273 closest distance to " CA  LYS A 289 " =    2.260
peak=   -3.273 closest distance to " CG1BVAL A  72 " =    2.788
peak=   -3.272 closest distance to " O   ARG A 275 " =    1.472
peak=   -3.265 closest distance to " O   HOH Z 197 " =    2.218
peak=   -3.263 closest distance to " CG  GLN A  73 " =    0.855
peak=   -3.262 closest distance to " NH2 ARG A 156 " =    1.026
peak=   -3.249 closest distance to " O   VAL A 189 " =    2.610
peak=   -3.247 closest distance to " ND2 ASN A 285 " =    2.318
peak=   -3.243 closest distance to " O   HOH Z 407 " =    0.948
peak=   -3.242 closest distance to " O   HOH Z 388 " =    1.593
peak=   -3.241 closest distance to " CB  ASP A 286 " =    1.395
peak=   -3.236 closest distance to " O   HOH Z  52 " =    2.211
peak=   -3.236 closest distance to " O   HOH Z 197 " =    1.759
peak=   -3.235 closest distance to " CB  ASN A  74 " =    1.672
peak=   -3.233 closest distance to " N   ARG A 138 " =    1.969
peak=   -3.233 closest distance to " CG  ASP A 272 " =    1.308
peak=   -3.224 closest distance to " C   HIS A 108 " =    0.996
peak=   -3.224 closest distance to " O   HOH Z 102 " =    1.543
peak=   -3.224 closest distance to " CA  LEU A 143 " =    0.932
peak=   -3.224 closest distance to " O   HOH Z  64 " =    1.623
peak=   -3.219 closest distance to " O   HOH Z 410 " =    1.920
peak=   -3.218 closest distance to " O   HOH Z  63 " =    1.361
peak=   -3.216 closest distance to " OG  SER A 288 " =    1.197
peak=   -3.214 closest distance to " CG2 THR A 235 " =    1.874
peak=   -3.206 closest distance to " O   HOH Z 174 " =    3.256
peak=   -3.204 closest distance to " O   SER A 216 " =    1.488
peak=   -3.202 closest distance to " CE  MET A 188 " =    2.250
peak=   -3.199 closest distance to " O   HOH Z 386 " =    1.899
peak=   -3.197 closest distance to " N   VAL A 296 " =    1.127
peak=   -3.192 closest distance to " CH2 TRP A 150 " =    1.293
peak=   -3.187 closest distance to " CD2 LEU A 237 " =    2.673
peak=   -3.185 closest distance to " O   HOH Z  65 " =    1.353
peak=   -3.184 closest distance to " CE2 PHE A 218 " =    2.731
peak=   -3.180 closest distance to " O   HOH Z 312 " =    2.726
peak=   -3.180 closest distance to " CD  LYS A 289 " =    2.426
peak=   -3.180 closest distance to " O   HOH Z 244 " =    1.463
peak=   -3.176 closest distance to " OG1 THR A 294 " =    3.059
peak=   -3.174 closest distance to " CD  PRO A 243 " =    2.032
peak=   -3.173 closest distance to " CD2 PHE A  61 " =    2.397
peak=   -3.165 closest distance to " O   HOH Z  48 " =    1.440
peak=   -3.163 closest distance to " CG2 THR A 235 " =    2.631
peak=   -3.163 closest distance to " N   SER A  28 " =    1.039
peak=   -3.163 closest distance to " CA  TRP A 274 " =    2.393
peak=   -3.158 closest distance to " N   PHE A 283 " =    1.377
peak=   -3.158 closest distance to " N   SER A 212 " =    1.388
peak=   -3.155 closest distance to " C   SER A  26 " =    0.977
peak=   -3.155 closest distance to " NH1 ARG A  56 " =    1.325
peak=   -3.153 closest distance to " O   ARG A 159 " =    1.585
peak=   -3.148 closest distance to " O   ASN A 285 " =    2.393
peak=   -3.143 closest distance to " O   HOH Z 388 " =    1.760
peak=   -3.143 closest distance to " O   HOH Z  16 " =    1.462
peak=   -3.142 closest distance to " O   HOH Z 368 " =    1.718
peak=   -3.138 closest distance to " CG  PRO A 213 " =    1.873
peak=   -3.137 closest distance to " O   LEU A  25 " =    1.896
peak=   -3.135 closest distance to " CD1 ILE A 151 " =    2.301
peak=   -3.134 closest distance to " CA  ALA A   8 " =    1.452
peak=   -3.134 closest distance to " O   HOH Z  86 " =    1.502
peak=   -3.129 closest distance to " C   THR A  31 " =    1.041
peak=   -3.125 closest distance to " O   HOH Z 324 " =    1.241
peak=   -3.119 closest distance to " OD1 ASN A  39 " =    1.240
peak=   -3.110 closest distance to " O   HOH Z 217 " =    4.312
peak=   -3.109 closest distance to " SG  CYS A 260 " =    2.413
peak=   -3.103 closest distance to " N   TYR A  68 " =    2.493
peak=   -3.102 closest distance to " CB  ILE A 263 " =    2.353
peak=   -3.099 closest distance to " O   HOH Z 420 " =    4.240
peak=   -3.091 closest distance to " CD1 LEU A 261 " =    2.213
peak=   -3.084 closest distance to " CG2AVAL A  41 " =    2.100
peak=   -3.083 closest distance to " CB  ALA A 114 " =    2.452
peak=   -3.060 closest distance to " C   ALA A 158 " =    1.225
peak=   -3.058 closest distance to " OD1 ASP A 231 " =    0.804
peak=   -3.058 closest distance to " CA  LEU A  25 " =    0.956
peak=   -3.043 closest distance to " O   HOH Z  50 " =    2.105
peak=   -3.034 closest distance to " O   HOH Z 140 " =    1.093

================= 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    :  0.5391 0.5255   6.318639e+00   6.310810e+00
   1_bss:  0.5355 0.5227   5.048778e+00   5.034163e+00
   1_xyz:  0.4951 0.5011   6.286047e+00   6.289573e+00
   1_adp:  0.4520 0.4994   5.844889e+00   5.883132e+00
   1_occ:  0.4511 0.5013   5.845090e+00   5.883674e+00
   2_bss:  0.4504 0.4972   5.846336e+00   5.883838e+00
   2_xyz:  0.4089 0.4763   6.196963e+00   6.264469e+00
   2_adp:  0.4101 0.4655   6.193785e+00   6.256197e+00
   2_occ:  0.4098 0.4660   6.193536e+00   6.256247e+00
   3_bss:  0.4097 0.4627   6.194215e+00   6.255198e+00
   3_xyz:  0.3617 0.4319   6.117436e+00   6.207724e+00
   3_adp:  0.3447 0.4200   6.091457e+00   6.196102e+00
   3_occ:  0.3444 0.4200   6.090968e+00   6.196101e+00
   4_bss:  0.3444 0.4194   6.091050e+00   6.195755e+00
   4_xyz:  0.2940 0.3669   5.970390e+00   6.112307e+00
   4_adp:  0.2667 0.3517   5.915774e+00   6.084034e+00
   4_occ:  0.2666 0.3516   5.915522e+00   6.083710e+00
   5_bss:  0.2670 0.3514   5.915355e+00   6.083373e+00
   5_xyz:  0.2273 0.2994   5.762549e+00   5.957081e+00
   5_adp:  0.2075 0.2765   5.691880e+00   5.898786e+00
   5_occ:  0.2073 0.2768   5.691068e+00   5.898408e+00
   5_bss:  0.2076 0.2762   5.690519e+00   5.897426e+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:  0.250  20.002   6.492   8.917   8.857   0.000   0.000   0.000
   1_xyz:  0.250  20.002   6.492   8.917   8.857   0.000   0.000   0.000
   1_adp:  0.250  20.002   6.492   8.917   8.857   0.000   0.000   0.000
   1_occ:  0.250  20.002   6.492   8.917   8.857   0.000   0.000   0.000
   2_bss:  0.318  80.000   3.826   5.155   5.905   0.000   0.000   0.000
   2_xyz:  0.318  80.000   3.826   5.155   5.905   0.000   0.000   0.000
   2_adp:  0.318  80.000   3.826   5.155   5.905   0.000   0.000   0.000
   2_occ:  0.318  80.000   3.826   5.155   5.905   0.000   0.000   0.000
   3_bss:  0.330  93.037   1.773   3.179   3.664   0.000   0.000   0.000
   3_xyz:  0.330  93.037   1.773   3.179   3.664   0.000   0.000   0.000
   3_adp:  0.330  93.037   1.773   3.179   3.664   0.000   0.000   0.000
   3_occ:  0.330  93.037   1.773   3.179   3.664   0.000   0.000   0.000
   4_bss:  0.334  96.584   1.170   2.753   2.636   0.000   0.000   0.000
   4_xyz:  0.334  96.584   1.170   2.753   2.636   0.000   0.000   0.000
   4_adp:  0.334  96.584   1.170   2.753   2.636   0.000   0.000   0.000
   4_occ:  0.334  96.584   1.170   2.753   2.636   0.000   0.000   0.000
   5_bss:  0.350 104.549   1.365   2.049   2.471   0.000   0.000   0.000
   5_xyz:  0.350 104.549   1.365   2.049   2.471   0.000   0.000   0.000
   5_adp:  0.350 104.549   1.365   2.049   2.471   0.000   0.000   0.000
   5_occ:  0.350 104.549   1.365   2.049   2.471   0.000   0.000   0.000
   5_bss:  0.350 108.482  -0.555  -0.095   0.651  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  71.310 0.2459  0.2795    89302.801
   1_bss:  71.520 0.2424  0.3406    89108.539
   1_xyz:  64.417 0.3350  0.4683    77887.948
   1_adp:  66.337 0.3096  0.5014    80317.036
   1_occ:  66.297 0.3102  0.5022    80808.890
   2_bss:  66.123 0.3126  0.4648    80605.098
   2_xyz:  61.125 0.3763  0.5619    70083.427
   2_adp:  56.353 0.4394  0.6654    65516.594
   2_occ:  56.346 0.4394  0.6650    65497.213
   3_bss:  56.247 0.4406  0.6239    65169.015
   3_xyz:  50.155 0.5172  0.7279    53806.836
   3_adp:  48.202 0.5418  0.7417    50965.611
   3_occ:  48.200 0.5418  0.7411    50913.612
   4_bss:  48.177 0.5420  0.7254    50860.712
   4_xyz:  40.221 0.6396  0.8461    38122.620
   4_adp:  38.204 0.6634  0.8359    34649.032
   4_occ:  38.220 0.6632  0.8354    34617.198
   5_bss:  38.164 0.6638  0.8301    34505.051
   5_xyz:  31.246 0.7432  0.9106    23883.206
   5_adp:  28.192 0.7776  0.9108    20298.295
   5_occ:  28.192 0.7776  0.9104    20278.985
   5_bss:  28.138 0.7781  0.9054    20186.121
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.5156e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.5156e+01
   1_xyz:   1.819  0.015  0.115 18.594  0.008  4.125   1.6557e-01
   1_adp:   1.819  0.015  0.115 18.594  0.008  4.125   1.6557e-01
   1_occ:   1.819  0.015  0.115 18.594  0.008  4.125   1.6557e-01
   2_bss:   1.819  0.015  0.115 18.594  0.008  4.125   1.6557e-01
   2_xyz:   1.320  0.009  0.087 17.632  0.005  4.110   1.1427e-01
   2_adp:   1.320  0.009  0.087 17.632  0.005  4.110   1.1427e-01
   2_occ:   1.320  0.009  0.087 17.632  0.005  4.110   1.1427e-01
   3_bss:   1.320  0.009  0.087 17.632  0.005  4.110   1.1427e-01
   3_xyz:   1.378  0.010  0.099 17.449  0.005  4.111   1.1079e-01
   3_adp:   1.378  0.010  0.099 17.449  0.005  4.111   1.1079e-01
   3_occ:   1.378  0.010  0.099 17.449  0.005  4.111   1.1079e-01
   4_bss:   1.378  0.010  0.099 17.449  0.005  4.111   1.1079e-01
   4_xyz:   1.323  0.011  0.090 16.928  0.005  4.110   1.1152e-01
   4_adp:   1.323  0.011  0.090 16.928  0.005  4.110   1.1152e-01
   4_occ:   1.323  0.011  0.090 16.928  0.005  4.110   1.1152e-01
   5_bss:   1.323  0.011  0.090 16.928  0.005  4.110   1.1152e-01
   5_xyz:   1.295  0.011  0.089 16.034  0.005  4.115   1.0791e-01
   5_adp:   1.295  0.011  0.089 16.034  0.005  4.115   1.0791e-01
   5_occ:   1.295  0.011  0.089 16.034  0.005  4.115   1.0791e-01
   5_bss:   1.295  0.011  0.089 16.034  0.005  4.115   1.0791e-01
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.1511e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.1511e+00
   1_xyz:  14.786  0.124  0.461 86.793  0.061  2.081   1.1123e-01
   1_adp:  14.786  0.124  0.461 86.793  0.061  2.081   1.1123e-01
   1_occ:  14.786  0.124  0.461 86.793  0.061  2.081   1.1123e-01
   2_bss:  14.786  0.124  0.461 86.793  0.061  2.081   1.1123e-01
   2_xyz:   7.594  0.088  0.247 88.648  0.040  1.972   6.9905e-02
   2_adp:   7.594  0.088  0.247 88.648  0.040  1.972   6.9905e-02
   2_occ:   7.594  0.088  0.247 88.648  0.040  1.972   6.9905e-02
   3_bss:   7.594  0.088  0.247 88.648  0.040  1.972   6.9905e-02
   3_xyz:  12.183  0.075  0.460 82.609  0.027  2.122   8.1348e-02
   3_adp:  12.183  0.075  0.460 82.609  0.027  2.122   8.1348e-02
   3_occ:  12.183  0.075  0.460 82.609  0.027  2.122   8.1348e-02
   4_bss:  12.183  0.075  0.460 82.609  0.027  2.122   8.1348e-02
   4_xyz:   8.794  0.068  0.283 79.945  0.033  1.879   8.9050e-02
   4_adp:   8.794  0.068  0.283 79.945  0.033  1.879   8.9050e-02
   4_occ:   8.794  0.068  0.283 79.945  0.033  1.879   8.9050e-02
   5_bss:   8.794  0.068  0.283 79.945  0.033  1.879   8.9050e-02
   5_xyz:   8.989  0.062  0.344 78.280  0.044  2.233   2.2122e-01
   5_adp:   8.989  0.062  0.344 78.280  0.044  2.233   2.2122e-01
   5_occ:   8.989  0.062  0.344 78.280  0.044  2.233   2.2122e-01
   5_bss:   8.989  0.062  0.344 78.280  0.044  2.233   2.2122e-01
------------------------------------------------------------------------
           |-----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: 161.32   0.00  23.42 111.87   0.00  21.81 161.32   0.00  32.14
   1_occ: 161.32   0.00  23.42 111.87   0.00  21.81 161.32   0.00  32.14
   2_bss: 161.32   0.00  23.42 111.87   0.00  21.81 161.32   0.00  32.14
   2_xyz: 161.32   0.00  23.42 111.87   0.00  21.81 161.32   0.00  32.14
   2_adp: 162.78   0.00  19.40 101.74   0.00  17.95 162.78   0.00  27.30
   2_occ: 162.78   0.00  19.40 101.74   0.00  17.95 162.78   0.00  27.30
   3_bss: 162.78   0.00  19.40 101.74   0.00  17.95 162.78   0.00  27.30
   3_xyz: 162.78   0.00  19.40 101.74   0.00  17.95 162.78   0.00  27.30
   3_adp: 161.61   0.00  18.37 108.13   0.00  16.10 161.61   0.00  30.73
   3_occ: 161.61   0.00  18.37 108.13   0.00  16.10 161.61   0.00  30.73
   4_bss: 161.61   0.00  18.37 108.13   0.00  16.10 161.61   0.00  30.73
   4_xyz: 161.61   0.00  18.37 108.13   0.00  16.10 161.61   0.00  30.73
   4_adp: 165.31   0.00  19.33 131.60   0.00  15.14 165.31   0.00  42.14
   4_occ: 165.31   0.00  19.33 131.60   0.00  15.14 165.31   0.00  42.14
   5_bss: 165.31   0.00  19.33 131.60   0.00  15.14 165.31   0.00  42.14
   5_xyz: 165.31   0.00  19.33 131.60   0.00  15.14 165.31   0.00  42.14
   5_adp: 162.92   0.00  18.48 140.00   0.00  13.08 162.92   0.00  47.85
   5_occ: 162.92   0.00  18.48 140.00   0.00  13.08 162.92   0.00  47.85
   5_bss: 164.72   1.81  20.28 141.81   1.81  14.89 164.72   1.81  49.65
------------------------------------------------------------------------
 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:    1.199    0.018    0.412
   1_adp:    1.199    0.018    0.412
   1_occ:    1.199    0.018    0.412
   2_bss:    1.199    0.018    0.412
   2_xyz:    1.702    0.037    0.572
   2_adp:    1.702    0.037    0.572
   2_occ:    1.702    0.037    0.572
   3_bss:    1.702    0.037    0.572
   3_xyz:    1.804    0.041    0.713
   3_adp:    1.804    0.041    0.713
   3_occ:    1.804    0.041    0.713
   4_bss:    1.804    0.041    0.713
   4_xyz:    2.241    0.065    0.880
   4_adp:    2.241    0.065    0.880
   4_occ:    2.241    0.065    0.880
   5_bss:    2.241    0.065    0.880
   5_xyz:    2.203    0.033    0.993
   5_adp:    2.203    0.033    0.993
   5_occ:    2.203    0.033    0.993
   5_bss:    2.203    0.033    0.993
------------------------------------------------------------------------

CPU time actual refinement: 364.82


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/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_1330/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1330/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 364.67 
  Macro-tasks:
    bulk solvent and scale       = 64.03  
    individual site refinement   = 151.72 
    weights calculation          = 33.04  
    collect and process          = 6.14   
    model show statistics        = 0.15   
    TOTAL for macro-tasks        = 255.08 
  Micro-tasks:
    mask                            = 2.85   
    f_calc                          = 106.66 
    alpha_beta                      = 8.45   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 117.19 
    fmodel                         = 10.49  
    r_factors                      = 0.44   
    phase_errors                   = 8.92   
    foms                           = 0.27   
    TOTAL for micro-tasks          = 256.41 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.122 micro seconds
Total CPU time: 6.31 minutes
from_scatterers_fft:    602 calls, 106.29 s
gradients_fft:          546 calls, 104.37 s

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

# Date 2008-01-16 Time 03:46:03 PST -0800 (1200483964.00 s)
Start R-work = 0.5391, R-free = 0.5255 (no bulk solvent and anisotropic scale)
Final R-work = 0.2204, R-free = 0.2899 (no bulk solvent and anisotropic scale)

Start R-work = 0.5355, R-free = 0.5227
Final R-work = 0.2076, R-free = 0.2762