# Date 2008-01-16 Time 03:25:34 PST -0800 (1200482734.28 s)
#phil __OFF__

Command line arguments: "../1230.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 22970
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1230

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (72.0062, 45.9914, 88.1178, 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, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3484 1.96457
Completeness in resolution range: 0.912687
Completeness with d_max=infinity: 0.910143

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3484
                             d_min =   1.9646

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (72.0062, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3484 1.96457
Completeness in resolution range: 0.912687
Completeness with d_max=infinity: 0.910143

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3488 -  4.2063 [2254/2281]  2029   225  10.0%
  bin  2:  4.2063 -  3.3500 [2166/2186]  1954   212   9.8%
  bin  3:  3.3500 -  2.9299 [2133/2152]  1912   221  10.4%
  bin  4:  2.9299 -  2.6635 [2117/2147]  1903   214  10.1%
  bin  5:  2.6635 -  2.4735 [2114/2133]  1902   212  10.0%
  bin  6:  2.4735 -  2.3282 [2098/2123]  1888   210  10.0%
  bin  7:  2.3282 -  2.2119 [2083/2111]  1868   215  10.3%
  bin  8:  2.2119 -  2.1159 [2067/2103]  1869   198   9.6%
  bin  9:  2.1159 -  2.0346 [2002/2121]  1811   191   9.5%
  bin 10:  2.0346 -  1.9646 [ 555/2106]   494    61  11.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 32
        2.42 -     3.04: 2197
        3.04 -     3.66: 4662
        3.66 -     4.28: 8951
        4.28 -     4.90: 12198
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.963 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.985 3.040 -x,y-1/2,-z+1/2
  ... (remaining 28035 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_1230/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/model_refine_001.geo

CPU time processing inputs: 9.22


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 72.00625 45.9914 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5227   r_free= 0.5151   ksol= 0.00   Bsol= 0.00   scale= 0.751    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.318194                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3488 -  4.6926 0.99   1463  165 0.4458 0.4349        6.68      6.6907|
|  2:  4.6926 -  3.7425 0.99   1414  153 0.4780 0.4764      6.9029      6.9126|
|  3:  3.7425 -  3.2746 0.99   1368  154 0.5007 0.4615       6.714      6.6861|
|  4:  3.2746 -  2.9776 0.99   1383  154 0.5258 0.5270      6.5616      6.5327|
|  5:  2.9776 -  2.7655 0.99   1354  152 0.5484 0.5393      6.3846      6.3994|
|  6:  2.7655 -  2.6033 0.99   1361  153 0.5481 0.5223      6.2987       6.225|
|  7:  2.6033 -  2.4735 0.99   1357  153 0.5662 0.4823      6.2419       6.172|
|  8:  2.4735 -  2.3662 0.98   1346  142 0.5647 0.5975      6.1793      6.2232|
|  9:  2.3662 -  2.2754 0.98   1330  157 0.5510 0.5672      6.1451      6.1653|
| 10:  2.2754 -  2.1971 1.00   1354  149 0.5388 0.5574      6.0725      6.0711|
| 11:  2.1971 -  2.1286 0.98   1333  145 0.5248 0.5434       6.017      6.0457|
| 12:  2.1286 -  2.0679 0.98   1344  144 0.5603 0.5483      5.9369      5.9235|
| 13:  2.0679 -  2.0136 0.74    997  115 0.5491 0.4817       5.884      5.7974|
| 14:  2.0136 -  1.9646 0.17    226   23 0.5640 0.4656       5.887       5.932|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3488 -  4.6926  1463   165  0.63  39.98   0.76     0.70      96463.83|
|  2:  4.6926 -  3.7425  1414   153  0.62  42.26   0.82     0.70     145262.86|
|  3:  3.7425 -  3.2746  1368   154  0.46  54.83   0.80     0.60     154626.38|
|  4:  3.2746 -  2.9776  1383   154  0.35  63.22   0.72     0.46     136827.70|
|  5:  2.9776 -  2.7655  1354   152  0.27  69.70   0.69     0.35     103790.41|
|  6:  2.7655 -  2.6033  1361   153  0.25  71.17   0.69     0.31      86954.00|
|  7:  2.6033 -  2.4735  1357   153  0.22  73.89   0.70     0.27      76295.17|
|  8:  2.4735 -  2.3662  1346   142  0.16  78.18   0.69     0.20      70624.47|
|  9:  2.3662 -  2.2754  1330   157  0.09  83.05   0.71     0.11      67415.42|
| 10:  2.2754 -  2.1971  1354   149  0.06  85.74   0.72     0.07      60964.76|
| 11:  2.1971 -  2.1286  1333   145  0.09  83.41   0.74     0.12      57446.13|
| 12:  2.1286 -  2.0679  1344   144  0.16  77.87   0.69     0.22      48839.52|
| 13:  2.0679 -  2.0136   997   115  0.25  71.66   0.69     0.32      40296.29|
| 14:  2.0136 -  1.9646   226    23  0.36  63.04   0.74     0.40      28996.94|
|alpha:            min =        0.07 max =            0.70 mean =         0.35|
|beta:             min =    28996.94 max =       154626.38 mean =     88820.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           90.00 mean =        68.38|
|phase err.(test): min =        0.00 max =           90.00 mean =        68.38|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 29.355893             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.019   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.489431              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.018   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       32 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      168 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      690 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1500 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2618 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3899 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5040 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6475 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7616 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.165 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       1.965 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    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 = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5253   r_free= 0.5183   ksol= 0.00   Bsol= 0.00   scale= 0.725    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.318720                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5159   r_free= 0.5059   ksol= 0.32   Bsol= 14.98   scale= 0.920   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.44,6.73,8.62,0.00,0.00,0.00); trace/3= 7.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.316154                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.244753             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.528   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.284512              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.535   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5159      final r-factor (work) = 0.4638          |
| start r-factor (free) = 0.5059      final r-factor (free) = 0.4815          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 130.6740 = 24.24 * 0.50 * 6.3114 + 1.00 * 54.1645                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 76.2343 = 24.24 * 0.50 * 6.2749 + 1.00 * 0.1677                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4638      final r-factor (work) = 0.4255          |
| start r-factor (free) = 0.4815      final r-factor (free) = 0.4874          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.3495 = 2.28 * 1.00 * 6.2749 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.2659 = 2.28 * 1.00 * 6.2334 + 1.00 * 0.0256                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.04   19.00    None  None   None       |
|    all(noH): 2823   0      0.00    97.04   19.00    None  None   None       |
|    Sol.    : 438    0      0.00    97.04   25.42    None  None   None       |
|    Mac.    : 2385   0      0.00    85.41   17.82    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:     0.000 -   9.704:  831   |   5:    48.522 -  58.226:   74        |
|      1:     9.704 -  19.409:  855   |   6:    58.226 -  67.930:   29        |
|      2:    19.409 -  29.113:  532   |   7:    67.930 -  77.634:   11        |
|      3:    29.113 -  38.817:  309   |   8:    77.634 -  87.339:    6        |
|      4:    38.817 -  48.522:  174   |   9:    87.339 -  97.043:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4255 r_free = 0.4874             target_work(ml) = 6.234         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4250 r_free = 0.4864             target_work(ml) = 6.233         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4250   r_free= 0.4864   ksol= 0.32   Bsol= 14.98   scale= 1.111   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.44,6.73,8.62,0.00,0.00,0.00); trace/3= 7.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.232781                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4236   r_free= 0.4871   ksol= 0.35   Bsol= 59.11   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.36,3.37,4.93,0.00,0.00,0.00); trace/3= 4.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.234606                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.899057             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.836  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.788003              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.188  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4236      final r-factor (work) = 0.3733          |
| start r-factor (free) = 0.4871      final r-factor (free) = 0.4465          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.5844 = 14.90 * 0.50 * 6.2308 + 1.00 * 0.1677                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.2313 = 14.90 * 0.50 * 6.1912 + 1.00 * 0.1096                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3733      final r-factor (work) = 0.3623          |
| start r-factor (free) = 0.4465      final r-factor (free) = 0.4355          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9041 = 0.79 * 1.00 * 6.1912 + 1.00 * 0.0254                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8516 = 0.79 * 1.00 * 6.1414 + 1.00 * 0.0121                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.01   18.11    None  None   None       |
|    all(noH): 2823   0      0.00    89.01   18.11    None  None   None       |
|    Sol.    : 438    0      0.00    89.01   27.34    None  None   None       |
|    Mac.    : 2385   0      0.00    74.72   16.42    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.901:  718   |   5:    44.505 -  53.406:   66        |
|      1:     8.901 -  17.802:  891   |   6:    53.406 -  62.307:   20        |
|      2:    17.802 -  26.703:  622   |   7:    62.307 -  71.209:    9        |
|      3:    26.703 -  35.604:  313   |   8:    71.209 -  80.110:    3        |
|      4:    35.604 -  44.505:  179   |   9:    80.110 -  89.011:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3623 r_free = 0.4355             target_work(ml) = 6.131         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3621 r_free = 0.4356             target_work(ml) = 6.130         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3621   r_free= 0.4356   ksol= 0.35   Bsol= 59.11   scale= 1.075   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.36,3.37,4.93,0.00,0.00,0.00); trace/3= 4.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.130363                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3614   r_free= 0.4344   ksol= 0.34   Bsol= 59.11   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.81,1.12,3.03,0.00,0.00,0.00); trace/3= 1.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.130733                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.978940             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.039   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.780514              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.194  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3614      final r-factor (work) = 0.2997          |
| start r-factor (free) = 0.4344      final r-factor (free) = 0.3661          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.8169 = 10.98 * 0.50 * 6.1404 + 1.00 * 0.1096                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.4284 = 10.98 * 0.50 * 6.0710 + 1.00 * 0.1019                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2997      final r-factor (work) = 0.2690          |
| start r-factor (free) = 0.3661      final r-factor (free) = 0.3513          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8217 = 1.78 * 1.00 * 6.0710 + 1.00 * 0.0123                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.5997 = 1.78 * 1.00 * 5.9382 + 1.00 * 0.0267                              |
|-----------------------------------------------------------------------------|
| number of iterations = 18      |    number of function evaluations = 24     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.61   18.59    None  None   None       |
|    all(noH): 2823   0      0.00    86.61   18.59    None  None   None       |
|    Sol.    : 438    0      0.00    86.61   36.79    None  None   None       |
|    Mac.    : 2385   0      0.00    75.98   15.25    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.661:  866   |   5:    43.303 -  51.964:  120        |
|      1:     8.661 -  17.321:  755   |   6:    51.964 -  60.625:   60        |
|      2:    17.321 -  25.982:  474   |   7:    60.625 -  69.285:   30        |
|      3:    25.982 -  34.643:  298   |   8:    69.285 -  77.946:    9        |
|      4:    34.643 -  43.303:  209   |   9:    77.946 -  86.607:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2690 r_free = 0.3513             target_work(ml) = 5.923         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2688 r_free = 0.3514             target_work(ml) = 5.923         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2688   r_free= 0.3514   ksol= 0.34   Bsol= 59.11   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.81,1.12,3.03,0.00,0.00,0.00); trace/3= 1.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.922598                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2686   r_free= 0.3515   ksol= 0.34   Bsol= 66.35   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.06,0.35,2.27,0.00,0.00,0.00); trace/3= 1.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.922383                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.161460              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.402  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.480231              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 100.826  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2686      final r-factor (work) = 0.2200          |
| start r-factor (free) = 0.3515      final r-factor (free) = 0.2974          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.3645 = 7.16 * 0.50 * 5.9381 + 1.00 * 0.1019                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.0321 = 7.16 * 0.50 * 5.8509 + 1.00 * 0.0816                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2200      final r-factor (work) = 0.1941          |
| start r-factor (free) = 0.2974      final r-factor (free) = 0.2716          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.5341 = 2.48 * 1.00 * 5.8509 + 1.00 * 0.0225                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.1770 = 2.48 * 1.00 * 5.7053 + 1.00 * 0.0265                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.25  18.47    None  None   None       |
|    all(noH): 2823   0      0.00    103.25  18.47    None  None   None       |
|    Sol.    : 438    0      1.32    103.25  46.20    None  None   None       |
|    Mac.    : 2385   0      0.00    86.32   13.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.325: 1241   |   5:    51.623 -  61.948:  105        |
|      1:    10.325 -  20.649:  793   |   6:    61.948 -  72.272:   79        |
|      2:    20.649 -  30.974:  282   |   7:    72.272 -  82.597:   30        |
|      3:    30.974 -  41.298:  156   |   8:    82.597 -  92.921:   17        |
|      4:    41.298 -  51.623:  118   |   9:    92.921 - 103.246:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1941 r_free = 0.2716             target_work(ml) = 5.658         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1939 r_free = 0.2714             target_work(ml) = 5.657         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1939   r_free= 0.2714   ksol= 0.34   Bsol= 66.35   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.06,0.35,2.27,0.00,0.00,0.00); trace/3= 1.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.657425                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1942   r_free= 0.2708   ksol= 0.34   Bsol= 78.90   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.67,-0.22,1.90,-0.00,0.00,0.00); trace/3= 0.78                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.655570                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.512598              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.276  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.353748              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 96.996   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1942      final r-factor (work) = 0.1691          |
| start r-factor (free) = 0.2708      final r-factor (free) = 0.2386          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.1030 = 3.51 * 0.50 * 5.7059 + 1.00 * 0.0817                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9069 = 3.51 * 0.50 * 5.6045 + 1.00 * 0.0638                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1691      final r-factor (work) = 0.1591          |
| start r-factor (free) = 0.2386      final r-factor (free) = 0.2248          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.6133 = 1.35 * 1.00 * 5.6045 + 1.00 * 0.0263                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.4821 = 1.35 * 1.00 * 5.5136 + 1.00 * 0.0180                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.48  17.84    None  None   None       |
|    all(noH): 2823   0      0.00    111.48  17.84    None  None   None       |
|    Sol.    : 438    0      3.17    111.48  48.62    None  None   None       |
|    Mac.    : 2385   0      0.00    94.03   12.18    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.149: 1473   |   5:    55.743 -  66.891:   99        |
|      1:    11.149 -  22.297:  727   |   6:    66.891 -  78.040:   73        |
|      2:    22.297 -  33.446:  199   |   7:    78.040 -  89.188:   28        |
|      3:    33.446 -  44.594:  116   |   8:    89.188 - 100.336:   19        |
|      4:    44.594 -  55.743:   88   |   9:   100.336 - 111.485:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1591 r_free = 0.2248             target_work(ml) = 5.479         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1591 r_free = 0.2247             target_work(ml) = 5.478         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1591   r_free= 0.2247   ksol= 0.34   Bsol= 78.90   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.67,-0.22,1.90,-0.00,0.00,0.00); trace/3= 0.78                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.478436                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3488 -  4.6926 0.99   1463  165 0.1072 0.1508       5.492       5.698|
|  2:  4.6926 -  3.7425 0.99   1414  153 0.1031 0.1559      5.6402      5.9544|
|  3:  3.7425 -  3.2746 0.99   1368  154 0.1446 0.2037      5.7479      6.0364|
|  4:  3.2746 -  2.9776 0.99   1383  154 0.1765 0.2407      5.7563      5.9336|
|  5:  2.9776 -  2.7655 0.99   1354  152 0.1816 0.2424      5.6317       5.845|
|  6:  2.7655 -  2.6033 0.99   1361  153 0.1870 0.2822       5.574      5.8138|
|  7:  2.6033 -  2.4735 0.99   1357  153 0.1821 0.2239      5.4666      5.6188|
|  8:  2.4735 -  2.3662 0.98   1346  142 0.1852 0.2515      5.4294      5.6612|
|  9:  2.3662 -  2.2754 0.98   1330  157 0.1713 0.2772      5.3673      5.6528|
| 10:  2.2754 -  2.1971 1.00   1354  149 0.1786 0.2401      5.3371       5.505|
| 11:  2.1971 -  2.1286 0.98   1333  145 0.1729 0.2648      5.2847      5.6474|
| 12:  2.1286 -  2.0679 0.98   1344  144 0.1884 0.2824      5.2692      5.4866|
| 13:  2.0679 -  2.0136 0.74    997  115 0.1862 0.2450      5.1903      5.3476|
| 14:  2.0136 -  1.9646 0.17    226   23 0.1688 0.2544      5.0761       5.422|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3488 -  4.6926  1463   165  0.92  11.28   0.96     0.94       9690.23|
|  2:  4.6926 -  3.7425  1414   153  0.93  11.39   1.03     1.01      14545.00|
|  3:  3.7425 -  3.2746  1368   154  0.89  17.28   1.06     1.07      19190.90|
|  4:  3.2746 -  2.9776  1383   154  0.85  21.49   1.04     0.99      20004.34|
|  5:  2.9776 -  2.7655  1354   152  0.83  23.72   1.02     0.99      17188.46|
|  6:  2.7655 -  2.6033  1361   153  0.80  26.05   0.99     0.92      15863.18|
|  7:  2.6033 -  2.4735  1357   153  0.83  23.59   1.01     0.95      12110.47|
|  8:  2.4735 -  2.3662  1346   142  0.82  24.80   1.01     0.95      11546.89|
|  9:  2.3662 -  2.2754  1330   157  0.83  24.11   1.01     0.93      10194.33|
| 10:  2.2754 -  2.1971  1354   149  0.81  25.68   1.01     0.95      10063.58|
| 11:  2.1971 -  2.1286  1333   145  0.81  25.67   1.01     0.94       9630.21|
| 12:  2.1286 -  2.0679  1344   144  0.80  26.54   1.00     0.97       9172.70|
| 13:  2.0679 -  2.0136   997   115  0.79  27.52   1.00     0.95       8079.99|
| 14:  2.0136 -  1.9646   226    23  0.84  23.00   0.98     0.93       5987.19|
|alpha:            min =        0.92 max =            1.07 mean =         0.97|
|beta:             min =     5987.19 max =        20004.34 mean =     12890.53|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.94 mean =        22.02|
|phase err.(test): min =        0.00 max =           89.72 mean =        20.99|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1593   r_free= 0.2251   ksol= 0.33   Bsol= 77.54   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.10,-1.01,1.11,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.479029                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1593   r_free= 0.2251   ksol= 0.33   Bsol= 77.54   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.10,-1.01,1.11,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.479029                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3488 -  4.6926 0.99   1463  165 0.1075 0.1514      5.4946       5.708|
|  2:  4.6926 -  3.7425 0.99   1414  153 0.1032 0.1564      5.6458      5.9542|
|  3:  3.7425 -  3.2746 0.99   1368  154 0.1447 0.2041      5.7485      6.0364|
|  4:  3.2746 -  2.9776 0.99   1383  154 0.1767 0.2405      5.7565      5.9334|
|  5:  2.9776 -  2.7655 0.99   1354  152 0.1815 0.2420      5.6314       5.844|
|  6:  2.7655 -  2.6033 0.99   1361  153 0.1870 0.2821      5.5735       5.813|
|  7:  2.6033 -  2.4735 0.99   1357  153 0.1821 0.2239      5.4664      5.6187|
|  8:  2.4735 -  2.3662 0.98   1346  142 0.1852 0.2515      5.4293      5.6612|
|  9:  2.3662 -  2.2754 0.98   1330  157 0.1713 0.2773      5.3668      5.6528|
| 10:  2.2754 -  2.1971 1.00   1354  149 0.1786 0.2400       5.337      5.5049|
| 11:  2.1971 -  2.1286 0.98   1333  145 0.1729 0.2648      5.2844      5.6471|
| 12:  2.1286 -  2.0679 0.98   1344  144 0.1883 0.2824      5.2693      5.4868|
| 13:  2.0679 -  2.0136 0.74    997  115 0.1862 0.2449      5.1903      5.3478|
| 14:  2.0136 -  1.9646 0.17    226   23 0.1688 0.2544      5.0758      5.4216|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3488 -  4.6926  1463   165  0.92  11.44   0.96     0.93       9968.14|
|  2:  4.6926 -  3.7425  1414   153  0.93  11.47   1.03     1.01      14779.67|
|  3:  3.7425 -  3.2746  1368   154  0.89  17.29   1.05     1.06      19203.79|
|  4:  3.2746 -  2.9776  1383   154  0.85  21.47   1.03     0.99      19963.83|
|  5:  2.9776 -  2.7655  1354   152  0.83  23.67   1.01     0.98      17147.63|
|  6:  2.7655 -  2.6033  1361   153  0.80  26.01   0.98     0.91      15837.32|
|  7:  2.6033 -  2.4735  1357   153  0.83  23.57   1.00     0.94      12101.85|
|  8:  2.4735 -  2.3662  1346   142  0.82  24.79   0.99     0.93      11546.81|
|  9:  2.3662 -  2.2754  1330   157  0.83  24.10   1.00     0.91      10194.31|
| 10:  2.2754 -  2.1971  1354   149  0.81  25.67   1.00     0.94      10064.07|
| 11:  2.1971 -  2.1286  1333   145  0.81  25.65   1.00     0.92       9629.28|
| 12:  2.1286 -  2.0679  1344   144  0.80  26.52   0.98     0.95       9169.53|
| 13:  2.0679 -  2.0136   997   115  0.79  27.50   0.98     0.93       8079.59|
| 14:  2.0136 -  1.9646   226    23  0.84  22.98   0.96     0.91       5983.50|
|alpha:            min =        0.91 max =            1.06 mean =         0.95|
|beta:             min =     5983.50 max =        19963.83 mean =     12924.09|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.99 mean =        22.03|
|phase err.(test): min =        0.00 max =           89.98 mean =        21.00|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.099)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.46    111.95  18.30    None  None   None       |
|    all(noH): 2823   0      0.46    111.95  18.30    None  None   None       |
|    Sol.    : 438    0      3.63    111.95  49.08    None  None   None       |
|    Mac.    : 2385   0      0.46    94.49   12.64    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.461 -  11.609: 1473   |   5:    56.203 -  67.352:   99        |
|      1:    11.609 -  22.758:  727   |   6:    67.352 -  78.500:   73        |
|      2:    22.758 -  33.906:  199   |   7:    78.500 -  89.649:   28        |
|      3:    33.906 -  45.055:  116   |   8:    89.649 - 100.797:   19        |
|      4:    45.055 -  56.203:   88   |   9:   100.797 - 111.946:    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)= 355         
Filter by distance & map next to the model:
   mapped sites are within: 0.724 - 5.683
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 351 from: 355
   mapped sites are within: 0.724 - 5.683

peak=    7.323 closest distance to " CB  VAL A 230 " =    1.411
peak=    7.279 closest distance to " O   HOH Z 103 " =    1.329
peak=    6.332 closest distance to " O   HOH Z 268 " =    1.296
peak=    5.988 closest distance to " O   HOH Z  70 " =    1.449
peak=    5.914 closest distance to " NH1 ARG A 138 " =    1.117
peak=    5.858 closest distance to " O   HOH Z  41 " =    1.251
peak=    5.556 closest distance to " O   HOH Z 159 " =    1.030
peak=    5.523 closest distance to " O   HOH Z 130 " =    1.197
peak=    5.475 closest distance to " CG  LEU A   5 " =    1.452
peak=    5.399 closest distance to " O   HOH Z 255 " =    1.290
peak=    5.358 closest distance to " O   HOH Z  63 " =    1.846
peak=    5.310 closest distance to " CD  ARG A 138 " =    1.138
peak=    5.278 closest distance to " O   HOH Z 360 " =    1.353
peak=    5.267 closest distance to " CA  VAL A 230 " =    1.301
peak=    5.261 closest distance to " CG  ARG A 138 " =    1.267
peak=    5.213 closest distance to " CG  ASP A 298 " =    1.159
peak=    5.141 closest distance to " O   HOH Z  97 " =    1.438
peak=    5.062 closest distance to " O   HOH Z  46 " =    1.359
peak=    5.038 closest distance to " O   HOH Z 422 " =    1.301
peak=    5.033 closest distance to " OG  SER A 276 " =    1.123
peak=    4.978 closest distance to " CG2 VAL A 296 " =    1.232
peak=    4.977 closest distance to " CB  SER A 216 " =    1.211
peak=    4.939 closest distance to " CD1 LEU A   5 " =    0.963
peak=    4.919 closest distance to " O   HOH Z 102 " =    1.228
peak=    4.889 closest distance to " O   PRO A 198 " =    1.349
peak=    4.877 closest distance to " CB  ASN A  60 " =    1.046
peak=    4.762 closest distance to " NE2 GLN A  11 " =    1.222
peak=    4.757 closest distance to " CZ  PHE A 218 " =    1.207
peak=    4.641 closest distance to " C   PRO A  54 " =    1.068
peak=    4.638 closest distance to " O   HOH Z  91 " =    1.077
peak=    4.631 closest distance to " O   HOH Z 401 " =    1.435
peak=    4.631 closest distance to " O   HOH Z 427 " =    2.492
peak=    4.604 closest distance to " CB  PRO A  54 " =    1.334
peak=    4.603 closest distance to " NH1AARG A 145 " =    1.198
peak=    4.594 closest distance to " O   HOH Z 245 " =    1.169
peak=    4.536 closest distance to " OD1 ASN A 249 " =    1.127
peak=    4.512 closest distance to " CB  PRO A  54 " =    1.397
peak=    4.504 closest distance to " O   PHE A  59 " =    1.024
peak=    4.489 closest distance to " CD1AILE A 234 " =    1.169
peak=    4.483 closest distance to " O   HOH Z 417 " =    1.267
peak=    4.465 closest distance to " O   HOH Z 390 " =    1.215
peak=    4.456 closest distance to " CG2 THR A 221 " =    1.343
peak=    4.446 closest distance to " O   HOH Z  39 " =    1.534
peak=    4.434 closest distance to " CD2 LEU A 228 " =    1.331
peak=    4.430 closest distance to " C   ASN A 209 " =    1.545
peak=    4.406 closest distance to " CB  SER A  63 " =    1.752
peak=    4.351 closest distance to " O   HOH Z 350 " =    1.643
peak=    4.346 closest distance to " OD2 ASP A  27 " =    0.921
peak=    4.340 closest distance to " CD1 LEU A   5 " =    1.270
peak=    4.309 closest distance to " O   HOH Z 403 " =    1.844
peak=    4.291 closest distance to " O   HOH Z  52 " =    1.283
peak=    4.280 closest distance to " O   HOH Z 154 " =    2.212
peak=    4.279 closest distance to " CB  LYS A 290 " =    0.980
peak=    4.275 closest distance to " O   HOH Z 183 " =    1.757
peak=    4.261 closest distance to " O   HOH Z 182 " =    1.216
peak=    4.256 closest distance to " CA  ASP A  50 " =    1.131
peak=    4.252 closest distance to " NH1 ARG A  56 " =    1.539
peak=    4.250 closest distance to " CB  TYR A  30 " =    1.235
peak=    4.239 closest distance to " CG  GLN A  88 " =    0.974
peak=    4.197 closest distance to " O   HOH Z 411 " =    3.051
peak=    4.182 closest distance to " N   GLN A  73 " =    1.031
peak=    4.181 closest distance to " OE1 GLN A 240 " =    1.763
peak=    4.181 closest distance to " O   HOH Z  97 " =    2.172
peak=    4.181 closest distance to " OD1 ASN A  69 " =    1.176
peak=    4.177 closest distance to " O   HOH Z 222 " =    1.638
peak=    4.169 closest distance to " NZ ALYS A 290 " =    1.229
peak=    4.132 closest distance to " O   HOH Z  69 " =    1.485
peak=    4.118 closest distance to " ND2BASN A 224 " =    0.947
peak=    4.104 closest distance to " O   HOH Z 359 " =    1.107
peak=    4.102 closest distance to " CE3 TRP A  85 " =    1.207
peak=    4.095 closest distance to " C   GLN A  73 " =    1.176
peak=    4.091 closest distance to " NE2 HIS A 207 " =    1.006
peak=    4.083 closest distance to " O   HOH Z  83 " =    1.410
peak=    4.082 closest distance to " O   HOH Z  65 " =    2.082
peak=    4.029 closest distance to " CB  ARG A 259 " =    1.708
peak=    4.023 closest distance to " CB  ASN A  60 " =    0.976
peak=    4.016 closest distance to " CG2 THR A 279 " =    1.316
peak=    4.006 closest distance to " O   HOH Z 139 " =    1.416
peak=    3.994 closest distance to " CD BLYS A 290 " =    1.177
peak=    3.993 closest distance to " OD1 ASN A  45 " =    1.106
peak=    3.987 closest distance to " O   GLN A  55 " =    1.470
peak=    3.965 closest distance to " O   HOH Z 425 " =    1.697
peak=    3.964 closest distance to " CE3 TRP A 274 " =    1.388
peak=    3.963 closest distance to " O   HOH Z 131 " =    2.097
peak=    3.961 closest distance to " OE1 GLN A  88 " =    0.968
peak=    3.953 closest distance to " CB  GLN A 223 " =    1.460
peak=    3.941 closest distance to " O   HOH Z  85 " =    1.812
peak=    3.925 closest distance to " O   HOH Z 244 " =    2.155
peak=    3.908 closest distance to " CB  ARG A 195 " =    1.038
peak=    3.900 closest distance to " O   HOH Z 295 " =    1.462
peak=    3.900 closest distance to " N   GLN A 122 " =    0.921
peak=    3.878 closest distance to " N   TYR A  15 " =    1.082
peak=    3.874 closest distance to " O   HOH Z 362 " =    2.523
peak=    3.872 closest distance to " N   GLN A 278 " =    1.002
peak=    3.862 closest distance to " O   HOH Z  84 " =    1.062
peak=    3.861 closest distance to " OE1 GLN A  55 " =    1.467
peak=    3.860 closest distance to " O   TYR A 169 " =    1.917
peak=    3.860 closest distance to " N   SER A  26 " =    0.923
peak=    3.853 closest distance to " O   HOH Z 119 " =    1.581
peak=    3.852 closest distance to " N   ARG A  56 " =    1.066
peak=    3.849 closest distance to " O   HOH Z 325 " =    1.925
peak=    3.847 closest distance to " O   HOH Z  30 " =    1.581
peak=    3.847 closest distance to " CA  PHE A  61 " =    1.635
peak=    3.845 closest distance to " CB  ASN A  39 " =    1.173
peak=    3.829 closest distance to " CB  MET A  40 " =    1.007
peak=    3.827 closest distance to " O   HOH Z 415 " =    1.255
peak=    3.825 closest distance to " NE2 HIS A  81 " =    0.793
peak=    3.823 closest distance to " CG  PRO A 213 " =    1.356
peak=    3.821 closest distance to " CB  ARG A 138 " =    1.120
peak=    3.820 closest distance to " O   HOH Z 297 " =    2.371
peak=    3.815 closest distance to " CA  ASP A 149 " =    1.479
peak=    3.797 closest distance to " O   HOH Z 258 " =    1.501
peak=    3.795 closest distance to " O   HOH Z  91 " =    2.328
peak=    3.783 closest distance to " O   HOH Z 143 " =    1.702
peak=    3.749 closest distance to " O   HOH Z 144 " =    1.531
peak=    3.747 closest distance to " CB  PHE A  61 " =    1.284
peak=    3.743 closest distance to " O   HOH Z 385 " =    0.988
peak=    3.741 closest distance to " CB  ALA A  43 " =    1.260
peak=    3.733 closest distance to " N   SER A  97 " =    0.885
peak=    3.732 closest distance to " O   HOH Z 331 " =    1.021
peak=    3.727 closest distance to " CE3 TRP A  85 " =    1.830
peak=    3.719 closest distance to " CB  TRP A 266 " =    1.018
peak=    3.716 closest distance to " CA  PRO A  54 " =    0.817
peak=    3.710 closest distance to " O   HOH Z 111 " =    1.223
peak=    3.704 closest distance to " CG  PRO A 243 " =    1.138
peak=    3.700 closest distance to " CB  ASN A 148 " =    1.638
peak=    3.693 closest distance to " NZ  LYS A 119 " =    2.997
peak=    3.693 closest distance to " O   HOH Z 410 " =    1.860
peak=    3.692 closest distance to " O   HOH Z 374 " =    1.046
peak=    3.686 closest distance to " O   HOH Z  53 " =    2.154
peak=    3.683 closest distance to " N   ALA A   1 " =    1.599
peak=    3.681 closest distance to " OD1 ASP A 200 " =    1.615
peak=    3.680 closest distance to " O   HOH Z 330 " =    1.084
peak=    3.678 closest distance to " O   HOH Z 120 " =    1.280
peak=    3.675 closest distance to " O   HOH Z 327 " =    1.552
peak=    3.673 closest distance to " O   HOH Z  85 " =    2.608
peak=    3.672 closest distance to " N   PHE A  59 " =    0.852
peak=    3.670 closest distance to " OE1 GLN A 278 " =    1.595
peak=    3.669 closest distance to " O   HOH Z  99 " =    1.792
peak=    3.668 closest distance to " CE2 PHE A  16 " =    0.978
peak=    3.666 closest distance to " O   HOH Z  24 " =    2.151
peak=    3.664 closest distance to " NH2AARG A 190 " =    1.978
peak=    3.664 closest distance to " O   ASN A 142 " =    1.122
peak=    3.663 closest distance to " O   HOH Z 424 " =    2.187
peak=    3.654 closest distance to " O   HOH Z 204 " =    1.526
peak=    3.646 closest distance to " CA  ASN A  69 " =    0.830
peak=    3.645 closest distance to " O   HOH Z 357 " =    2.377
peak=    3.644 closest distance to " O   HOH Z 279 " =    2.667
peak=    3.643 closest distance to " O   HOH Z 112 " =    1.557
peak=    3.635 closest distance to " O   HOH Z 257 " =    1.364
peak=    3.627 closest distance to " N   SER A  63 " =    0.815
peak=    3.625 closest distance to " O   HOH Z 210 " =    1.378
peak=    3.623 closest distance to " CG1 ILE A  33 " =    1.286
peak=    3.621 closest distance to " O   HOH Z 389 " =    2.363
peak=    3.607 closest distance to " CB  ARG A 275 " =    1.236
peak=    3.607 closest distance to " N   ALA A 165 " =    1.353
peak=    3.606 closest distance to " O   HOH Z   9 " =    2.400
peak=    3.604 closest distance to " O   HOH Z 126 " =    2.439
peak=    3.600 closest distance to " O   HOH Z 218 " =    1.397
peak=    3.600 closest distance to " CB  ALA A  10 " =    1.338
peak=    3.599 closest distance to " O   HOH Z 207 " =    1.378
peak=    3.597 closest distance to " CB  GLU A 152 " =    1.358
peak=    3.591 closest distance to " O   HOH Z 104 " =    2.110
peak=    3.590 closest distance to " CB  TYR A 169 " =    0.724
peak=    3.588 closest distance to " CG2 THR A 246 " =    1.912
peak=    3.581 closest distance to " CB  VAL A 202 " =    1.554
peak=    3.574 closest distance to " CG  LEU A   5 " =    1.159
peak=    3.572 closest distance to " CA  CYS A 201 " =    1.203
peak=    3.568 closest distance to " CA  ALA A 295 " =    1.123
peak=    3.567 closest distance to " O   ASN A 301 " =    2.315
peak=    3.566 closest distance to " N   TRP A  70 " =    1.065
peak=    3.562 closest distance to " CB  THR A  52 " =    1.162
peak=    3.562 closest distance to " O   HOH Z 133 " =    1.212
peak=    3.562 closest distance to " CD  ARG A  56 " =    0.970
peak=    3.559 closest distance to " O   ASN A 285 " =    0.955
peak=    3.556 closest distance to " CA  ASN A 284 " =    0.977
peak=    3.553 closest distance to " O   HOH Z 238 " =    1.230
peak=    3.550 closest distance to " O   HOH Z 232 " =    1.887
peak=    3.549 closest distance to " CG  PRO A  90 " =    1.546
peak=    3.549 closest distance to " O   HOH Z 392 " =    1.139
peak=    3.548 closest distance to " O   HOH Z 158 " =    2.811
peak=    3.547 closest distance to " C   SER A 135 " =    0.934
peak=    3.543 closest distance to " N   ASN A  74 " =    1.015
peak=    3.543 closest distance to " N   SER A 134 " =    1.381
peak=    3.541 closest distance to " CH2 TRP A 150 " =    1.351
peak=    3.540 closest distance to " CB  TRP A 179 " =    1.423
peak=    3.540 closest distance to " CG  PRO A 280 " =    1.050
peak=    3.540 closest distance to " O   THR A 251 " =    1.302
peak=    3.536 closest distance to " CA  VAL A 125 " =    1.101
peak=    3.532 closest distance to " CD2 LEU A 297 " =    0.963
peak=    3.522 closest distance to " CD1 LEU A 281 " =    1.082
peak=    3.521 closest distance to " O   HOH Z 171 " =    1.584
peak=    3.514 closest distance to " N   TYR A 116 " =    1.099
peak=    3.511 closest distance to " O   HOH Z 186 " =    1.744
peak=    3.511 closest distance to " CG  PRO A 198 " =    1.480
peak=    3.508 closest distance to " CG  LEU A 228 " =    1.182
peak=    3.507 closest distance to " O   HOH Z 172 " =    2.284
peak=    3.505 closest distance to " O   ASN A  60 " =    1.150
peak=    3.498 closest distance to " O   HOH Z 287 " =    2.114
peak=    3.487 closest distance to " O   THR A 182 " =    1.738
peak=    3.487 closest distance to " CD1 LEU A 167 " =    1.380
peak=    3.479 closest distance to " O   HOH Z  43 " =    1.371
peak=    3.479 closest distance to " O   HOH Z 414 " =    1.806
peak=    3.477 closest distance to " CG  GLN A  89 " =    1.626
peak=    3.474 closest distance to " CG1 ILE A 120 " =    1.237
peak=    3.473 closest distance to " O   HOH Z 422 " =    2.168
peak=    3.472 closest distance to " CB  ALA A 242 " =    1.319
peak=    3.463 closest distance to " C   GLN A  58 " =    0.918
peak=    3.460 closest distance to " NH2BARG A 190 " =    1.288
peak=    3.459 closest distance to " NH2 ARG A  56 " =    0.959
peak=    3.442 closest distance to " CB  ALA A 114 " =    1.584
peak=    3.440 closest distance to " CA  ARG A  36 " =    1.207
peak=    3.435 closest distance to " O   HOH Z 148 " =    2.685
peak=    3.432 closest distance to " CA  ALA A  51 " =    1.123
peak=    3.428 closest distance to " O   HOH Z 170 " =    1.669
peak=    3.427 closest distance to " O   HOH Z  22 " =    2.492
peak=    3.427 closest distance to " O   TYR A 116 " =    1.224
peak=    3.421 closest distance to " NH2 ARG A 269 " =    0.956
peak=    3.418 closest distance to " O   HOH Z 369 " =    1.269
peak=    3.416 closest distance to " O   HOH Z 246 " =    1.282
peak=    3.413 closest distance to " O   HOH Z  26 " =    1.610
peak=    3.409 closest distance to " O   THR A 220 " =    1.516
peak=    3.403 closest distance to " CG2 ILE A 234 " =    1.408
peak=    3.403 closest distance to " CB  ALA A 104 " =    0.841
peak=    3.400 closest distance to " O   HOH Z 201 " =    1.945
peak=    3.395 closest distance to " O   GLY A 211 " =    1.073
peak=    3.394 closest distance to " OG  SER A  63 " =    0.799
peak=    3.392 closest distance to " ND2 ASN A 249 " =    0.805
peak=    3.386 closest distance to " O   HOH Z 148 " =    2.108
peak=    3.384 closest distance to " O   HOH Z  80 " =    1.791
peak=    3.382 closest distance to " O   HOH Z 144 " =    1.947
peak=    3.378 closest distance to " O   GLY A 133 " =    2.106
peak=    3.377 closest distance to " N   CYS A 260 " =    1.056
peak=    3.376 closest distance to " CD  LYS A  76 " =    1.678
peak=    3.367 closest distance to " CG1 ILE A 151 " =    1.472
peak=    3.366 closest distance to " CB  ASN A 285 " =    1.156
peak=    3.366 closest distance to " CG  LEU A 167 " =    1.235
peak=    3.358 closest distance to " N   GLU A   2 " =    1.500
peak=    3.358 closest distance to " N   PHE A  61 " =    1.377
peak=    3.357 closest distance to " CG2 ILE A 120 " =    1.126
peak=    3.354 closest distance to " CZ3 TRP A 266 " =    1.223
peak=    3.353 closest distance to " O   HOH Z 427 " =    1.247
peak=    3.352 closest distance to " NE2 GLN A  58 " =    5.683
peak=    3.351 closest distance to " OD1 ASP A 171 " =    1.148
peak=    3.350 closest distance to " O   HOH Z 343 " =    2.802
peak=    3.347 closest distance to " CB  ASN A 176 " =    1.130
peak=    3.347 closest distance to " O   HOH Z  68 " =    1.895
peak=    3.346 closest distance to " CB  SER A 273 " =    1.013
peak=    3.346 closest distance to " CB  SER A   3 " =    1.852
peak=    3.345 closest distance to " O   HOH Z 298 " =    4.202
peak=    3.341 closest distance to " O   HOH Z 250 " =    1.227
peak=    3.341 closest distance to " O   HOH Z  61 " =    1.099
peak=    3.341 closest distance to " NH1BARG A 102 " =    1.260
peak=    3.340 closest distance to " O   HOH Z 406 " =    1.667
peak=    3.338 closest distance to " CE  MET A  93 " =    1.683
peak=    3.337 closest distance to " CA  PRO A 198 " =    1.161
peak=    3.336 closest distance to " CG  GLN A  55 " =    0.986
peak=    3.336 closest distance to " O   HOH Z 368 " =    1.934
peak=    3.334 closest distance to " CE2 PHE A 204 " =    0.754
peak=    3.332 closest distance to " O   HOH Z 403 " =    1.432
peak=    3.332 closest distance to " O   HOH Z 124 " =    1.971
peak=    3.331 closest distance to " CB  SER A  26 " =    1.451
peak=    3.326 closest distance to " O   HOH Z 219 " =    4.108
peak=    3.325 closest distance to " O   HOH Z 172 " =    5.203
peak=    3.324 closest distance to " O   HOH Z 230 " =    1.397
peak=    3.322 closest distance to " O   HOH Z 368 " =    3.311
peak=    3.318 closest distance to " CA  VAL A 153 " =    0.918
peak=    3.314 closest distance to " O   HOH Z  76 " =    1.410
peak=    3.314 closest distance to " O   LYS A  48 " =    0.966
peak=    3.312 closest distance to " O   HIS A 115 " =    1.063
peak=    3.306 closest distance to " CB  PRO A  90 " =    1.276
peak=    3.305 closest distance to " O   HOH Z 411 " =    3.712
peak=    3.304 closest distance to " O   HOH Z 237 " =    0.965
peak=    3.298 closest distance to " CA  ILE A 234 " =    1.102
peak=    3.297 closest distance to " O   HOH Z 406 " =    1.387
peak=    3.291 closest distance to " O   HOH Z 167 " =    1.692
peak=    3.288 closest distance to " N   ASP A 162 " =    1.101
peak=    3.287 closest distance to " O   HOH Z 180 " =    2.107
peak=    3.285 closest distance to " O   HOH Z  27 " =    1.239
peak=    3.283 closest distance to " CE1 PHE A 225 " =    1.019
peak=    3.281 closest distance to " CG1 ILE A  20 " =    1.309
peak=    3.280 closest distance to " O   HOH Z 145 " =    1.773
peak=    3.280 closest distance to " O   HOH Z 189 " =    3.756
peak=    3.280 closest distance to " CD2 HIS A  86 " =    0.862
peak=    3.276 closest distance to " O   HOH Z 404 " =    1.054
peak=    3.276 closest distance to " O   HOH Z 105 " =    1.293
peak=    3.272 closest distance to " O   HOH Z  56 " =    1.955
peak=    3.271 closest distance to " CA  ASP A 124 " =    0.938
peak=    3.271 closest distance to " OE2 GLU A  53 " =    0.809
peak=    3.271 closest distance to " O   HOH Z 298 " =    2.450
peak=    3.270 closest distance to " O   HOH Z 361 " =    1.613
peak=    3.269 closest distance to " O   HOH Z 423 " =    1.545
peak=    3.269 closest distance to " O   ALA A 165 " =    1.438
peak=    3.267 closest distance to " CA  ALA A 184 " =    1.464
peak=    3.266 closest distance to " CA  MET A  47 " =    1.306
peak=    3.259 closest distance to " OG  SER A  97 " =    1.313
peak=    3.258 closest distance to " O   HOH Z 361 " =    2.914
peak=    3.253 closest distance to " O   HOH Z  78 " =    1.752
peak=    3.251 closest distance to " CB  VAL A 265 " =    1.284
peak=    3.246 closest distance to " CB  ASP A  27 " =    0.906
peak=    3.245 closest distance to " O   GLU A   2 " =    0.931
peak=    3.244 closest distance to " O   HOH Z  49 " =    1.159
peak=    3.242 closest distance to " O   HOH Z 395 " =    1.398
peak=    3.235 closest distance to " CB  GLU A 277 " =    1.007
peak=    3.233 closest distance to " O   GLN A  58 " =    1.177
peak=    3.233 closest distance to " CB  ASP A 171 " =    0.774
peak=    3.220 closest distance to " CE2 TYR A 186 " =    0.840
peak=    3.216 closest distance to " O   MET A  93 " =    1.883
peak=    3.214 closest distance to " CB  ASP A 191 " =    1.296
peak=    3.213 closest distance to " O   HOH Z  24 " =    1.294
peak=    3.211 closest distance to " O   HOH Z 139 " =    2.742
peak=    3.210 closest distance to " CB  PHE A 225 " =    1.717
peak=    3.207 closest distance to " OG BSER A  12 " =    0.866
peak=    3.206 closest distance to " O   HOH Z  70 " =    2.799
peak=    3.206 closest distance to " CB  ALA A 292 " =    1.063
peak=    3.202 closest distance to " OG BSER A 134 " =    2.600
peak=    3.194 closest distance to " O   HOH Z 416 " =    1.547
peak=    3.191 closest distance to " CD2 PHE A 130 " =    1.487
peak=    3.190 closest distance to " CA  PRO A 280 " =    1.556
peak=    3.189 closest distance to " O   HOH Z 380 " =    1.754
peak=    3.188 closest distance to " CB  ASN A 187 " =    0.897
peak=    3.187 closest distance to " CA  ALA A  21 " =    1.261
peak=    3.187 closest distance to " N   GLU A 152 " =    1.502
peak=    3.177 closest distance to " O   HOH Z 116 " =    2.411
peak=    3.174 closest distance to " CZ3 TRP A 177 " =    1.168
peak=    3.173 closest distance to " N   PHE A 130 " =    1.384
peak=    3.173 closest distance to " OG ASER A 212 " =    1.548
peak=    3.171 closest distance to " CD  LYS A 119 " =    1.370
peak=    3.168 closest distance to " O   HOH Z 342 " =    0.939
peak=    3.162 closest distance to " O   HOH Z 313 " =    1.705
peak=    3.159 closest distance to " CA  THR A 221 " =    0.941
peak=    3.158 closest distance to " O   HOH Z 290 " =    1.768
peak=    3.150 closest distance to " CE  LYS A  76 " =    0.978
peak=    3.147 closest distance to " CB  ALA A 233 " =    1.052
peak=    3.147 closest distance to " O   HOH Z 298 " =    4.249
peak=    3.144 closest distance to " OG ASER A 258 " =    2.998
peak=    3.130 closest distance to " CB  SER A  62 " =    1.591
peak=    3.128 closest distance to " O   HOH Z 424 " =    1.295
peak=    3.119 closest distance to " N   GLN A  73 " =    1.234
peak=    3.119 closest distance to " CB  ALA A  71 " =    1.128
peak=    3.118 closest distance to " N   ARG A 139 " =    1.243
peak=    3.117 closest distance to " CG2 THR A 294 " =    1.351
peak=    3.110 closest distance to " CB  ASP A 272 " =    0.896
peak=    3.103 closest distance to " O   HOH Z 321 " =    1.081
peak=    3.096 closest distance to " NZ  LYS A 166 " =    1.017
peak=    3.092 closest distance to " O   ALA A 292 " =    1.955
peak=    3.081 closest distance to " OE2 GLU A  53 " =    1.709
peak=    3.070 closest distance to " O   HOH Z 189 " =    3.886
peak=    3.063 closest distance to " CA  ARG A 102 " =    1.095
peak=    3.053 closest distance to " CA  TYR A  30 " =    1.135
peak=    3.037 closest distance to " O   HOH Z 112 " =    1.047

                           ----------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: 0.435 - 5.821
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 232 from: 234
   mapped sites are within: 0.720 - 5.821

peak=   -5.600 closest distance to " CD  ARG A 138 " =    1.056
peak=   -5.058 closest distance to " N   PRO A  54 " =    1.027
peak=   -4.591 closest distance to " CG AMET A  47 " =    0.940
peak=   -4.558 closest distance to " CB  ASP A  27 " =    2.664
peak=   -4.409 closest distance to " CG  MET A 105 " =    1.012
peak=   -4.332 closest distance to " OG  SER A  63 " =    0.927
peak=   -4.311 closest distance to " CA  ARG A  56 " =    0.984
peak=   -4.277 closest distance to " O   HOH Z 417 " =    3.246
peak=   -4.265 closest distance to " O   SER A 135 " =    1.481
peak=   -4.227 closest distance to " CG2 VAL A 230 " =    1.135
peak=   -4.216 closest distance to " CB  ASN A 285 " =    2.297
peak=   -4.080 closest distance to " O   HOH Z  52 " =    2.422
peak=   -4.053 closest distance to " OG  SER A  97 " =    1.941
peak=   -4.043 closest distance to " O   PRO A 198 " =    1.218
peak=   -4.028 closest distance to " NH2AARG A 275 " =    5.597
peak=   -4.025 closest distance to " O   HOH Z  37 " =    2.329
peak=   -3.991 closest distance to " C   ASP A  50 " =    1.557
peak=   -3.975 closest distance to " OG  SER A  28 " =    1.796
peak=   -3.972 closest distance to " O   HOH Z  32 " =    1.002
peak=   -3.950 closest distance to " OE1 GLN A  88 " =    1.042
peak=   -3.928 closest distance to " O   HOH Z 245 " =    1.282
peak=   -3.925 closest distance to " O   HOH Z 177 " =    2.204
peak=   -3.919 closest distance to " O   ASP A 191 " =    1.971
peak=   -3.914 closest distance to " O   HOH Z 255 " =    0.916
peak=   -3.893 closest distance to " O   HOH Z  91 " =    0.835
peak=   -3.879 closest distance to " N   THR A  29 " =    1.253
peak=   -3.868 closest distance to " CB  GLN A  55 " =    1.004
peak=   -3.863 closest distance to " OD1 ASN A 249 " =    1.075
peak=   -3.861 closest distance to " C   VAL A  72 " =    0.850
peak=   -3.857 closest distance to " OE1 GLN A 278 " =    1.217
peak=   -3.853 closest distance to " O   HOH Z 377 " =    2.015
peak=   -3.844 closest distance to " O   HOH Z 404 " =    0.958
peak=   -3.842 closest distance to " O   HOH Z 102 " =    1.250
peak=   -3.818 closest distance to " O   HOH Z 111 " =    1.913
peak=   -3.802 closest distance to " O   PHE A  59 " =    0.939
peak=   -3.792 closest distance to " CD2 TYR A 293 " =    1.919
peak=   -3.782 closest distance to " O   HOH Z 200 " =    3.138
peak=   -3.781 closest distance to " N   TRP A 274 " =    1.390
peak=   -3.755 closest distance to " OE1 GLU A 277 " =    2.622
peak=   -3.748 closest distance to " CG  GLN A  88 " =    0.870
peak=   -3.742 closest distance to " NH1 ARG A 138 " =    0.991
peak=   -3.741 closest distance to " CD  GLU A 277 " =    1.252
peak=   -3.734 closest distance to " CZ3 TRP A 179 " =    1.233
peak=   -3.731 closest distance to " CB  ALA A   9 " =    2.879
peak=   -3.730 closest distance to " O   HOH Z  70 " =    2.131
peak=   -3.726 closest distance to " O   HOH Z 435 " =    2.079
peak=   -3.724 closest distance to " CB  PHE A 130 " =    1.115
peak=   -3.720 closest distance to " O   VAL A 125 " =    2.254
peak=   -3.716 closest distance to " CB  VAL A 230 " =    0.996
peak=   -3.706 closest distance to " O   HOH Z 118 " =    1.730
peak=   -3.706 closest distance to " O   HOH Z 350 " =    2.212
peak=   -3.703 closest distance to " O   TRP A  70 " =    1.298
peak=   -3.697 closest distance to " O   HOH Z 407 " =    3.366
peak=   -3.696 closest distance to " CB  HIS A  86 " =    1.030
peak=   -3.693 closest distance to " C   SER A 276 " =    1.807
peak=   -3.683 closest distance to " NE2 HIS A  81 " =    1.275
peak=   -3.671 closest distance to " OD2 ASP A 272 " =    1.441
peak=   -3.667 closest distance to " O   HOH Z 358 " =    1.463
peak=   -3.666 closest distance to " CG2 ILE A 151 " =    2.543
peak=   -3.656 closest distance to " N   ARG A 138 " =    1.627
peak=   -3.652 closest distance to " N   ILE A 120 " =    1.127
peak=   -3.652 closest distance to " O   SER A 245 " =    1.594
peak=   -3.651 closest distance to " CG  LEU A 281 " =    1.772
peak=   -3.648 closest distance to " CD1 ILE A  33 " =    2.045
peak=   -3.642 closest distance to " O   HOH Z  83 " =    1.249
peak=   -3.634 closest distance to " O   HOH Z 241 " =    1.408
peak=   -3.605 closest distance to " O   GLY A 203 " =    2.319
peak=   -3.595 closest distance to " N   SER A 134 " =    1.053
peak=   -3.587 closest distance to " CG  LEU A   5 " =    0.909
peak=   -3.586 closest distance to " CG2 ILE A 120 " =    1.278
peak=   -3.582 closest distance to " O   HOH Z  15 " =    1.337
peak=   -3.579 closest distance to " O   HOH Z 259 " =    1.043
peak=   -3.576 closest distance to " O   HOH Z 394 " =    1.890
peak=   -3.576 closest distance to " CB  VAL A 296 " =    1.138
peak=   -3.565 closest distance to " OG  SER A  87 " =    1.328
peak=   -3.564 closest distance to " CD2 TYR A 169 " =    2.225
peak=   -3.562 closest distance to " O   PHE A 218 " =    2.089
peak=   -3.555 closest distance to " CA  GLY A  57 " =    1.840
peak=   -3.545 closest distance to " O   HOH Z 389 " =    1.154
peak=   -3.541 closest distance to " CA  HIS A  86 " =    2.021
peak=   -3.539 closest distance to " N   VAL A  67 " =    0.898
peak=   -3.538 closest distance to " O   ASN A  60 " =    1.021
peak=   -3.536 closest distance to " N   GLN A  55 " =    1.110
peak=   -3.534 closest distance to " O   HOH Z 417 " =    2.181
peak=   -3.519 closest distance to " OG BSER A 134 " =    1.935
peak=   -3.519 closest distance to " O   HOH Z 244 " =    1.750
peak=   -3.518 closest distance to " O   ASN A 285 " =    1.242
peak=   -3.516 closest distance to " CG2 ILE A 120 " =    0.923
peak=   -3.515 closest distance to " OE1 GLN A  88 " =    1.364
peak=   -3.498 closest distance to " O   HOH Z 155 " =    0.862
peak=   -3.487 closest distance to " CG  ASP A 298 " =    0.951
peak=   -3.485 closest distance to " CD2 TYR A 116 " =    2.225
peak=   -3.483 closest distance to " O   HOH Z 105 " =    1.758
peak=   -3.479 closest distance to " CB  PHE A 218 " =    1.143
peak=   -3.477 closest distance to " CB  GLU A  53 " =    2.795
peak=   -3.470 closest distance to " O   HOH Z 313 " =    1.369
peak=   -3.467 closest distance to " OD1 ASP A 107 " =    1.260
peak=   -3.463 closest distance to " O   LYS A 193 " =    1.831
peak=   -3.457 closest distance to " O   HOH Z  81 " =    1.196
peak=   -3.455 closest distance to " O   THR A 178 " =    1.145
peak=   -3.454 closest distance to " O   HOH Z 257 " =    1.336
peak=   -3.453 closest distance to " CD2 LEU A 222 " =    2.732
peak=   -3.442 closest distance to " O   HOH Z  52 " =    0.820
peak=   -3.441 closest distance to " CB  ASP A 132 " =    2.410
peak=   -3.438 closest distance to " CG  PRO A 213 " =    1.894
peak=   -3.432 closest distance to " O   HOH Z  68 " =    1.431
peak=   -3.426 closest distance to " CB  ASN A  74 " =    1.032
peak=   -3.425 closest distance to " O   HOH Z 286 " =    1.946
peak=   -3.421 closest distance to " O   SER A  22 " =    2.909
peak=   -3.416 closest distance to " CG  ARG A 259 " =    2.534
peak=   -3.412 closest distance to " O   HOH Z 276 " =    1.015
peak=   -3.412 closest distance to " O   HOH Z  24 " =    1.218
peak=   -3.410 closest distance to " O   VAL A 174 " =    2.259
peak=   -3.404 closest distance to " O   HOH Z 389 " =    2.890
peak=   -3.401 closest distance to " CB  PHE A  61 " =    1.420
peak=   -3.401 closest distance to " CB  ALA A 291 " =    1.716
peak=   -3.400 closest distance to " CG1 VAL A 125 " =    1.684
peak=   -3.379 closest distance to " CD  ARG A 219 " =    2.338
peak=   -3.377 closest distance to " CB  ALA A 161 " =    1.692
peak=   -3.374 closest distance to " NH2 ARG A 156 " =    2.334
peak=   -3.373 closest distance to " O   HOH Z 202 " =    1.614
peak=   -3.369 closest distance to " CG  ARG A 219 " =    2.256
peak=   -3.368 closest distance to " C   ALA A 180 " =    1.324
peak=   -3.366 closest distance to " OD2 ASP A 171 " =    2.799
peak=   -3.366 closest distance to " CD  GLN A  55 " =    0.948
peak=   -3.365 closest distance to " CG1 VAL A  78 " =    2.467
peak=   -3.361 closest distance to " CB  ALA A  51 " =    2.261
peak=   -3.355 closest distance to " O   GLN A  58 " =    0.943
peak=   -3.354 closest distance to " CG2 THR A  18 " =    1.534
peak=   -3.352 closest distance to " CB  SER A  62 " =    5.711
peak=   -3.350 closest distance to " NE2 GLN A 223 " =    1.430
peak=   -3.349 closest distance to " O   HOH Z 117 " =    1.592
peak=   -3.349 closest distance to " OG1 THR A 157 " =    1.506
peak=   -3.348 closest distance to " O   HOH Z 231 " =    0.959
peak=   -3.348 closest distance to " O   HOH Z 165 " =    1.561
peak=   -3.345 closest distance to " O   HOH Z 135 " =    1.185
peak=   -3.341 closest distance to " CB  SER A  63 " =    3.464
peak=   -3.340 closest distance to " O   HOH Z 415 " =    1.382
peak=   -3.336 closest distance to " OE2 GLU A 152 " =    1.354
peak=   -3.332 closest distance to " O   HOH Z 414 " =    1.721
peak=   -3.331 closest distance to " OD2 ASP A 171 " =    1.853
peak=   -3.331 closest distance to " N   ALA A  43 " =    2.836
peak=   -3.330 closest distance to " OE1 GLN A 144 " =    1.428
peak=   -3.329 closest distance to " O   HOH Z 166 " =    1.304
peak=   -3.326 closest distance to " O   HOH Z 216 " =    1.431
peak=   -3.321 closest distance to " O   ALA A  51 " =    1.522
peak=   -3.319 closest distance to " O   HOH Z 413 " =    3.490
peak=   -3.317 closest distance to " O   HOH Z 336 " =    5.028
peak=   -3.315 closest distance to " OD2 ASP A 298 " =    1.391
peak=   -3.308 closest distance to " CB  ASN A 127 " =    1.887
peak=   -3.308 closest distance to " O   HOH Z 426 " =    1.728
peak=   -3.303 closest distance to " CD1 PHE A  59 " =    2.263
peak=   -3.303 closest distance to " O   HOH Z 368 " =    1.964
peak=   -3.293 closest distance to " OG  SER A 135 " =    2.183
peak=   -3.284 closest distance to " O   HOH Z 151 " =    2.086
peak=   -3.284 closest distance to " CG  GLN A  55 " =    1.201
peak=   -3.284 closest distance to " O   CYS A 260 " =    1.512
peak=   -3.283 closest distance to " CB  ALA A  43 " =    2.655
peak=   -3.278 closest distance to " O   HOH Z 134 " =    1.610
peak=   -3.277 closest distance to " O   HOH Z 114 " =    1.837
peak=   -3.276 closest distance to " CG2 THR A 235 " =    2.363
peak=   -3.269 closest distance to " CD  ARG A  14 " =    3.136
peak=   -3.264 closest distance to " CZ2 TRP A 150 " =    0.966
peak=   -3.249 closest distance to " CZ  TYR A 169 " =    1.834
peak=   -3.244 closest distance to " NE1 TRP A  70 " =    2.374
peak=   -3.242 closest distance to " O   HOH Z  92 " =    2.139
peak=   -3.241 closest distance to " N   ALA A 184 " =    0.890
peak=   -3.240 closest distance to " CB  ASN A  60 " =    0.893
peak=   -3.230 closest distance to " O   HOH Z 385 " =    1.739
peak=   -3.229 closest distance to " CE3 TRP A  70 " =    1.734
peak=   -3.229 closest distance to " O   ASN A  69 " =    1.008
peak=   -3.225 closest distance to " CB  MET A 113 " =    1.551
peak=   -3.225 closest distance to " CD1 PHE A  59 " =    1.314
peak=   -3.223 closest distance to " CG1 VAL A 265 " =    2.568
peak=   -3.223 closest distance to " O   GLY A  80 " =    2.500
peak=   -3.221 closest distance to " O   HOH Z 292 " =    1.716
peak=   -3.211 closest distance to " CA  ARG A 156 " =    1.213
peak=   -3.206 closest distance to " CB  ALA A 227 " =    2.475
peak=   -3.200 closest distance to " N   ASP A  65 " =    0.973
peak=   -3.199 closest distance to " CD  LYS A 166 " =    2.286
peak=   -3.198 closest distance to " O   TYR A 172 " =    1.447
peak=   -3.196 closest distance to " CG2 THR A 221 " =    2.215
peak=   -3.194 closest distance to " O   HOH Z 163 " =    1.684
peak=   -3.189 closest distance to " O   ASP A 162 " =    2.294
peak=   -3.187 closest distance to " CB  TRP A  85 " =    2.029
peak=   -3.185 closest distance to " N   ILE A 263 " =    2.187
peak=   -3.185 closest distance to " O   HOH Z 181 " =    2.025
peak=   -3.184 closest distance to " ND2 ASN A 285 " =    1.418
peak=   -3.182 closest distance to " O   SER A  26 " =    1.051
peak=   -3.177 closest distance to " O   HOH Z 230 " =    1.659
peak=   -3.177 closest distance to " NH2 ARG A 219 " =    1.987
peak=   -3.175 closest distance to " O   HOH Z 362 " =    5.821
peak=   -3.174 closest distance to " O   HOH Z 434 " =    1.983
peak=   -3.173 closest distance to " CB  ALA A  10 " =    2.590
peak=   -3.173 closest distance to " O   HOH Z  60 " =    2.028
peak=   -3.170 closest distance to " O   HOH Z 211 " =    0.875
peak=   -3.168 closest distance to " NE2 GLN A 240 " =    1.200
peak=   -3.163 closest distance to " CA  GLY A  98 " =    1.957
peak=   -3.154 closest distance to " O   GLY A  57 " =    1.315
peak=   -3.153 closest distance to " O   HOH Z 120 " =    1.684
peak=   -3.153 closest distance to " O   HOH Z  90 " =    2.460
peak=   -3.151 closest distance to " O   HOH Z 359 " =    1.320
peak=   -3.148 closest distance to " CD  LYS A 289 " =    2.218
peak=   -3.145 closest distance to " CB  GLN A  55 " =    2.296
peak=   -3.142 closest distance to " CG1 VAL A 112 " =    3.025
peak=   -3.141 closest distance to " CZ  ARG A  24 " =    2.018
peak=   -3.138 closest distance to " O   HOH Z 368 " =    1.866
peak=   -3.137 closest distance to " O   ASP A 253 " =    1.663
peak=   -3.132 closest distance to " O   HOH Z 290 " =    2.114
peak=   -3.126 closest distance to " O   HOH Z 398 " =    0.720
peak=   -3.119 closest distance to " O   HOH Z 191 " =    3.551
peak=   -3.119 closest distance to " C   VAL A 265 " =    1.126
peak=   -3.116 closest distance to " CA  MET A 113 " =    1.201
peak=   -3.110 closest distance to " NH1 ARG A  56 " =    2.102
peak=   -3.105 closest distance to " C   ASP A 124 " =    1.237
peak=   -3.098 closest distance to " O   LEU A 101 " =    2.948
peak=   -3.094 closest distance to " CD2 TYR A 247 " =    2.481
peak=   -3.084 closest distance to " O   HOH Z 250 " =    1.091
peak=   -3.079 closest distance to " O   HOH Z 109 " =    4.269
peak=   -3.078 closest distance to " OG  SER A  87 " =    1.110
peak=   -3.076 closest distance to " O   HOH Z  69 " =    1.647
peak=   -3.075 closest distance to " O   HOH Z 328 " =    1.037
peak=   -3.072 closest distance to " O   HOH Z 390 " =    2.386
peak=   -3.071 closest distance to " O   HOH Z 104 " =    1.896
peak=   -3.069 closest distance to " CB  ALA A 114 " =    2.380
peak=   -3.065 closest distance to " OG  SER A  87 " =    3.098
peak=   -3.058 closest distance to " N   ALA A  84 " =    1.539
peak=   -3.058 closest distance to " O   HOH Z 364 " =    2.802
peak=   -3.055 closest distance to " CD  PRO A 213 " =    2.229
peak=   -3.034 closest distance to " O   HOH Z 336 " =    0.924
peak=   -3.034 closest distance to " CA  SER A  62 " =    2.411
peak=   -3.028 closest distance to " O   HOH Z 301 " =    1.402

================= 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    :  0.5227 0.5151   6.318194e+00   6.307153e+00
   1_bss:  0.5159 0.5059   6.316154e+00   6.303874e+00
   1_xyz:  0.4638 0.4815   6.265152e+00   6.281453e+00
   1_adp:  0.4255 0.4874   6.233648e+00   6.284541e+00
   1_occ:  0.4250 0.4864   6.232781e+00   6.284178e+00
   2_bss:  0.4236 0.4871   6.234606e+00   6.284681e+00
   2_xyz:  0.3733 0.4465   6.144842e+00   6.238352e+00
   2_adp:  0.3623 0.4355   6.131043e+00   6.225452e+00
   2_occ:  0.3621 0.4356   6.130363e+00   6.225462e+00
   3_bss:  0.3614 0.4344   6.130733e+00   6.224745e+00
   3_xyz:  0.2997 0.3661   5.981914e+00   6.114582e+00
   3_adp:  0.2690 0.3513   5.923126e+00   6.088509e+00
   3_occ:  0.2688 0.3514   5.922598e+00   6.088421e+00
   4_bss:  0.2686 0.3515   5.922383e+00   6.086533e+00
   4_xyz:  0.2200 0.2974   5.750193e+00   5.949134e+00
   4_adp:  0.1941 0.2716   5.658134e+00   5.874134e+00
   4_occ:  0.1939 0.2714   5.657425e+00   5.874062e+00
   5_bss:  0.1942 0.2708   5.655570e+00   5.872126e+00
   5_xyz:  0.1691 0.2386   5.533117e+00   5.771406e+00
   5_adp:  0.1591 0.2248   5.478980e+00   5.713923e+00
   5_occ:  0.1591 0.2247   5.478436e+00   5.713354e+00
   5_bss:  0.1593 0.2251   5.479029e+00   5.714027e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.315  14.977   7.440   6.729   8.620   0.000   0.000   0.000
   1_xyz:  0.315  14.977   7.440   6.729   8.620   0.000   0.000   0.000
   1_adp:  0.315  14.977   7.440   6.729   8.620   0.000   0.000   0.000
   1_occ:  0.315  14.977   7.440   6.729   8.620   0.000   0.000   0.000
   2_bss:  0.351  59.112   4.359   3.369   4.931   0.000   0.000   0.000
   2_xyz:  0.351  59.112   4.359   3.369   4.931   0.000   0.000   0.000
   2_adp:  0.351  59.112   4.359   3.369   4.931   0.000   0.000   0.000
   2_occ:  0.351  59.112   4.359   3.369   4.931   0.000   0.000   0.000
   3_bss:  0.336  59.112   1.808   1.124   3.033   0.000   0.000   0.000
   3_xyz:  0.336  59.112   1.808   1.124   3.033   0.000   0.000   0.000
   3_adp:  0.336  59.112   1.808   1.124   3.033   0.000   0.000   0.000
   3_occ:  0.336  59.112   1.808   1.124   3.033   0.000   0.000   0.000
   4_bss:  0.339  66.350   1.058   0.352   2.269   0.000   0.000   0.000
   4_xyz:  0.339  66.350   1.058   0.352   2.269   0.000   0.000   0.000
   4_adp:  0.339  66.350   1.058   0.352   2.269   0.000   0.000   0.000
   4_occ:  0.339  66.350   1.058   0.352   2.269   0.000   0.000   0.000
   5_bss:  0.339  78.899   0.672  -0.224   1.904  -0.000   0.000   0.000
   5_xyz:  0.339  78.899   0.672  -0.224   1.904  -0.000   0.000   0.000
   5_adp:  0.339  78.899   0.672  -0.224   1.904  -0.000   0.000   0.000
   5_occ:  0.339  78.899   0.672  -0.224   1.904  -0.000   0.000   0.000
   5_bss:  0.330  77.535  -0.103  -1.008   1.111  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.377 0.2840  0.3459    88828.027
   1_bss:  67.033 0.3016  0.4584    88630.463
   1_xyz:  60.496 0.3862  0.5739    76429.341
   1_adp:  62.699 0.3567  0.6012    78713.156
   1_occ:  62.660 0.3571  0.6005    78594.361
   2_bss:  62.592 0.3578  0.5430    78325.483
   2_xyz:  53.955 0.4685  0.7102    61544.832
   2_adp:  51.375 0.5019  0.7747    58291.218
   2_occ:  51.409 0.5013  0.7727    58175.388
   3_bss:  51.224 0.5035  0.7201    57866.917
   3_xyz:  40.688 0.6323  0.8831    37967.952
   3_adp:  38.617 0.6571  0.8842    34845.083
   3_occ:  38.598 0.6573  0.8841    34785.973
   4_bss:  38.534 0.6581  0.8629    34685.983
   4_xyz:  31.155 0.7427  0.9448    23395.386
   4_adp:  27.775 0.7808  0.9514    19295.427
   4_occ:  27.758 0.7809  0.9509    19255.063
   5_bss:  27.654 0.7819  0.9364    19098.366
   5_xyz:  23.909 0.8212  0.9658    14629.271
   5_adp:  21.943 0.8420  0.9656    12917.639
   5_occ:  21.920 0.8422  0.9656    12891.770
   5_bss:  21.925 0.8422  0.9548    12925.310
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.4165e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.4165e+01
   1_xyz:   1.839  0.015  0.115 18.667  0.007  4.105   1.6770e-01
   1_adp:   1.839  0.015  0.115 18.667  0.007  4.105   1.6770e-01
   1_occ:   1.839  0.015  0.115 18.667  0.007  4.105   1.6770e-01
   2_bss:   1.839  0.015  0.115 18.667  0.007  4.105   1.6770e-01
   2_xyz:   1.247  0.009  0.083 16.926  0.005  4.105   1.0962e-01
   2_adp:   1.247  0.009  0.083 16.926  0.005  4.105   1.0962e-01
   2_occ:   1.247  0.009  0.083 16.926  0.005  4.105   1.0962e-01
   3_bss:   1.247  0.009  0.083 16.926  0.005  4.105   1.0962e-01
   3_xyz:   1.301  0.009  0.096 16.484  0.005  4.107   1.0186e-01
   3_adp:   1.301  0.009  0.096 16.484  0.005  4.107   1.0186e-01
   3_occ:   1.301  0.009  0.096 16.484  0.005  4.107   1.0186e-01
   4_bss:   1.301  0.009  0.096 16.484  0.005  4.107   1.0186e-01
   4_xyz:   1.150  0.009  0.082 15.685  0.005  4.127   8.1608e-02
   4_adp:   1.150  0.009  0.082 15.685  0.005  4.127   8.1608e-02
   4_occ:   1.150  0.009  0.082 15.685  0.005  4.127   8.1608e-02
   5_bss:   1.150  0.009  0.082 15.685  0.005  4.127   8.1608e-02
   5_xyz:   1.005  0.007  0.076 15.248  0.003  4.124   6.3751e-02
   5_adp:   1.005  0.007  0.076 15.248  0.003  4.124   6.3751e-02
   5_occ:   1.005  0.007  0.076 15.248  0.003  4.124   6.3751e-02
   5_bss:   1.005  0.007  0.076 15.248  0.003  4.124   6.3751e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0208e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0208e+00
   1_xyz:  14.206  0.184  0.469 85.707  0.041  2.125   1.1306e-01
   1_adp:  14.206  0.184  0.469 85.707  0.041  2.125   1.1306e-01
   1_occ:  14.206  0.184  0.469 85.707  0.041  2.125   1.1306e-01
   2_bss:  14.206  0.184  0.469 85.707  0.041  2.125   1.1306e-01
   2_xyz:   6.054  0.060  0.293 82.165  0.043  2.021   1.9428e-01
   2_adp:   6.054  0.060  0.293 82.165  0.043  2.021   1.9428e-01
   2_occ:   6.054  0.060  0.293 82.165  0.043  2.021   1.9428e-01
   3_bss:   6.054  0.060  0.293 82.165  0.043  2.021   1.9428e-01
   3_xyz:   8.198  0.076  0.413 82.870  0.055  2.106   6.7322e-02
   3_adp:   8.198  0.076  0.413 82.870  0.055  2.106   6.7322e-02
   3_occ:   8.198  0.076  0.413 82.870  0.055  2.106   6.7322e-02
   4_bss:   8.198  0.076  0.413 82.870  0.055  2.106   6.7322e-02
   4_xyz:   8.662  0.072  0.287 84.235  0.054  2.183   6.3731e-02
   4_adp:   8.662  0.072  0.287 84.235  0.054  2.183   6.3731e-02
   4_occ:   8.662  0.072  0.287 84.235  0.054  2.183   6.3731e-02
   5_bss:   8.662  0.072  0.287 84.235  0.054  2.183   6.3731e-02
   5_xyz:   7.700  0.051  0.318 89.423  0.040  2.317   3.7522e-02
   5_adp:   7.700  0.051  0.318 89.423  0.040  2.317   3.7522e-02
   5_occ:   7.700  0.051  0.318 89.423  0.040  2.317   3.7522e-02
   5_bss:   7.700  0.051  0.318 89.423  0.040  2.317   3.7522e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  97.04   0.00  19.00  85.41   0.00  17.82  97.04   0.00  25.42
   1_occ:  97.04   0.00  19.00  85.41   0.00  17.82  97.04   0.00  25.42
   2_bss:  97.04   0.00  19.00  85.41   0.00  17.82  97.04   0.00  25.42
   2_xyz:  97.04   0.00  19.00  85.41   0.00  17.82  97.04   0.00  25.42
   2_adp:  89.01   0.00  18.11  74.72   0.00  16.42  89.01   0.00  27.34
   2_occ:  89.01   0.00  18.11  74.72   0.00  16.42  89.01   0.00  27.34
   3_bss:  89.01   0.00  18.11  74.72   0.00  16.42  89.01   0.00  27.34
   3_xyz:  89.01   0.00  18.11  74.72   0.00  16.42  89.01   0.00  27.34
   3_adp:  86.61   0.00  18.59  75.98   0.00  15.25  86.61   0.00  36.79
   3_occ:  86.61   0.00  18.59  75.98   0.00  15.25  86.61   0.00  36.79
   4_bss:  86.61   0.00  18.59  75.98   0.00  15.25  86.61   0.00  36.79
   4_xyz:  86.61   0.00  18.59  75.98   0.00  15.25  86.61   0.00  36.79
   4_adp: 103.25   0.00  18.47  86.32   0.00  13.37 103.25   1.32  46.20
   4_occ: 103.25   0.00  18.47  86.32   0.00  13.37 103.25   1.32  46.20
   5_bss: 103.25   0.00  18.47  86.32   0.00  13.37 103.25   1.32  46.20
   5_xyz: 103.25   0.00  18.47  86.32   0.00  13.37 103.25   1.32  46.20
   5_adp: 111.48   0.00  17.84  94.03   0.00  12.18 111.48   3.17  48.62
   5_occ: 111.48   0.00  17.84  94.03   0.00  12.18 111.48   3.17  48.62
   5_bss: 111.95   0.46  18.30  94.49   0.46  12.64 111.95   3.63  49.08
------------------------------------------------------------------------
 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:    1.296    0.024    0.417
   1_adp:    1.296    0.024    0.417
   1_occ:    1.296    0.024    0.417
   2_bss:    1.296    0.024    0.417
   2_xyz:    1.717    0.044    0.580
   2_adp:    1.717    0.044    0.580
   2_occ:    1.717    0.044    0.580
   3_bss:    1.717    0.044    0.580
   3_xyz:    1.869    0.065    0.752
   3_adp:    1.869    0.065    0.752
   3_occ:    1.869    0.065    0.752
   4_bss:    1.869    0.065    0.752
   4_xyz:    2.052    0.011    0.869
   4_adp:    2.052    0.011    0.869
   4_occ:    2.052    0.011    0.869
   5_bss:    2.052    0.011    0.869
   5_xyz:    2.103    0.039    0.914
   5_adp:    2.103    0.039    0.914
   5_occ:    2.103    0.039    0.914
   5_bss:    2.103    0.039    0.914
------------------------------------------------------------------------

CPU time actual refinement: 373.53


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/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_1230/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1230/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 373.36 
  Macro-tasks:
    bulk solvent and scale       = 49.54  
    individual site refinement   = 160.46 
    weights calculation          = 32.93  
    collect and process          = 6.31   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 249.37 
  Micro-tasks:
    mask                            = 3.07   
    f_calc                          = 118.60 
    alpha_beta                      = 8.28   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 128.31 
    fmodel                         = 7.73   
    r_factors                      = 0.31   
    phase_errors                   = 9.49   
    foms                           = 0.33   
    TOTAL for micro-tasks          = 277.27 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.211 micro seconds
Total CPU time: 6.45 minutes
from_scatterers_fft:    633 calls, 118.25 s
gradients_fft:          578 calls, 114.95 s

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

# Date 2008-01-16 Time 03:32:02 PST -0800 (1200483122.13 s)
Start R-work = 0.5227, R-free = 0.5151 (no bulk solvent and anisotropic scale)
Final R-work = 0.1741, R-free = 0.2397 (no bulk solvent and anisotropic scale)

Start R-work = 0.5159, R-free = 0.5059
Final R-work = 0.1593, R-free = 0.2251