# Date 2008-01-16 Time 03:04:41 PST -0800 (1200481481.50 s)
#phil __OFF__

Command line arguments: "../1095.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 9483
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1095

-------------------------------------------------------------------------------
  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: (71.655, 45.7567, 86.822, 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: 3.28, 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: (71.655, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2319 1.95441
Completeness in resolution range: 0.921185
Completeness with d_max=infinity: 0.918593

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2319
                             d_min =   1.9544

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: (71.655, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2319 1.95441
Completeness in resolution range: 0.921185
Completeness with d_max=infinity: 0.918593

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2323 -  4.1843 [2231/2258]  2009   222  10.0%
  bin  2:  4.1843 -  3.3326 [2153/2173]  1940   213   9.9%
  bin  3:  3.3326 -  2.9147 [2119/2138]  1904   215  10.1%
  bin  4:  2.9147 -  2.6497 [2076/2106]  1866   210  10.1%
  bin  5:  2.6497 -  2.4607 [2102/2121]  1898   204   9.7%
  bin  6:  2.4607 -  2.3161 [2082/2107]  1870   212  10.2%
  bin  7:  2.3161 -  2.2005 [2070/2098]  1852   218  10.5%
  bin  8:  2.2005 -  2.1050 [2056/2092]  1855   201   9.8%
  bin  9:  2.1050 -  2.0241 [2006/2095]  1816   190   9.5%
  bin 10:  2.0241 -  1.9544 [ 694/2077]   620    74  10.7%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/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:
        1.54 -     2.21: 21
        2.21 -     2.88: 1299
        2.88 -     3.55: 4486
        3.55 -     4.23: 9246
        4.23 -     4.90: 13281
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.535 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28328 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_1095/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/model_refine_001.geo

CPU time processing inputs: 9.35


============================ 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 = 71.655 45.75675 86.82195 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: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5084   r_free= 0.5036   ksol= 0.00   Bsol= 0.00   scale= 0.769    |
|                                                                             |
| 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:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.310452                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2323 -  4.6681 0.99   1447  163 0.4417 0.4365      6.6678      6.6994|
|  2:  4.6681 -  3.7230 0.99   1404  154 0.4478 0.4244      6.8761      6.8433|
|  3:  3.7230 -  3.2576 0.99   1362  150 0.4757 0.4731      6.7028      6.6916|
|  4:  3.2576 -  2.9622 0.99   1360  155 0.5018 0.5060      6.5539      6.5358|
|  5:  2.9622 -  2.7512 0.99   1354  147 0.5403 0.5313      6.3837      6.3933|
|  6:  2.7512 -  2.5898 0.99   1346  152 0.5365 0.5366      6.2921      6.2348|
|  7:  2.5898 -  2.4607 0.99   1344  143 0.5545 0.4989      6.2496      6.1579|
|  8:  2.4607 -  2.3540 0.98   1329  153 0.5372 0.5347      6.1718      6.2409|
|  9:  2.3540 -  2.2636 0.98   1329  149 0.5462 0.5148      6.1376       6.145|
| 10:  2.2636 -  2.1858 1.00   1325  155 0.5341 0.5352      6.0811      6.0751|
| 11:  2.1858 -  2.1176 0.98   1327  142 0.5274 0.5537      6.0318      6.0554|
| 12:  2.1176 -  2.0572 0.98   1328  144 0.5370 0.5857      5.9388      5.9377|
| 13:  2.0572 -  2.0032 0.82   1097  123 0.5671 0.5179      5.8836      5.7965|
| 14:  2.0032 -  1.9544 0.21    278   29 0.5613 0.4865      5.8788      5.9153|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2323 -  4.6681  1447   163  0.63  40.42   0.77     0.70      97058.10|
|  2:  4.6681 -  3.7230  1404   154  0.64  40.44   0.83     0.72     137356.34|
|  3:  3.7230 -  3.2576  1362   150  0.49  52.75   0.83     0.63     146503.39|
|  4:  3.2576 -  2.9622  1360   155  0.38  61.52   0.75     0.48     131580.87|
|  5:  2.9622 -  2.7512  1354   147  0.27  69.59   0.71     0.35     103871.84|
|  6:  2.7512 -  2.5898  1346   152  0.26  70.68   0.70     0.32      86888.08|
|  7:  2.5898 -  2.4607  1344   143  0.24  72.12   0.72     0.29      74352.55|
|  8:  2.4607 -  2.3540  1329   153  0.23  72.66   0.71     0.28      67723.04|
|  9:  2.3540 -  2.2636  1329   149  0.22  73.47   0.73     0.27      62152.43|
| 10:  2.2636 -  2.1858  1325   155  0.23  73.03   0.74     0.28      56232.11|
| 11:  2.1858 -  2.1176  1327   142  0.21  74.25   0.75     0.28      54297.19|
| 12:  2.1176 -  2.0572  1328   144  0.20  75.42   0.74     0.27      48537.14|
| 13:  2.0572 -  2.0032  1097   123  0.21  74.65   0.69     0.28      41966.64|
| 14:  2.0032 -  1.9544   278    29  0.32  66.00   0.72     0.37      30862.84|
|alpha:            min =        0.27 max =            0.72 mean =         0.40|
|beta:             min =    30862.84 max =       146503.39 mean =     85510.02|
|figures of merit: min =        0.00 max =            1.00 mean =         0.33|
|phase err.(work): min =        0.00 max =           90.00 mean =        65.06|
|phase err.(test): min =        0.00 max =           89.94 mean =        65.24|
|-----------------------------------------------------------------------------|

============================== 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 = 26.087674             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.410   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.163485              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.582   (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:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       33 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      174 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      708 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1502 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2653 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3937 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5086 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6536 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7735 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.689 |
| 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 |       2.282 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    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: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5111   r_free= 0.5040   ksol= 0.00   Bsol= 0.00   scale= 0.741    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.311073                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5001   r_free= 0.4920   ksol= 0.35   Bsol= 6.46   scale= 0.959    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.33,8.91,7.46,0.00,0.00,0.00); trace/3= 8.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.306610                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.926535             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.541   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.132681              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.748   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5001      final r-factor (work) = 0.4441          |
| start r-factor (free) = 0.4920      final r-factor (free) = 0.4664          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 119.6518 = 20.93 * 0.50 * 6.3042 + 1.00 * 53.6893                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 65.6854 = 20.93 * 0.50 * 6.2631 + 1.00 * 0.1528                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4441      final r-factor (work) = 0.4088          |
| start r-factor (free) = 0.4664      final r-factor (free) = 0.4685          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.3717 = 2.13 * 1.00 * 6.2631 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.2921 = 2.13 * 1.00 * 6.2220 + 1.00 * 0.0225                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.55   16.60    None  None   None       |
|    all(noH): 2823   0      0.00    86.55   16.60    None  None   None       |
|    Sol.    : 438    0      0.00    86.55   23.19    None  None   None       |
|    Mac.    : 2385   0      0.00    80.44   15.39    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 -   8.655:  867   |   5:    43.273 -  51.927:   79        |
|      1:     8.655 -  17.309:  864   |   6:    51.927 -  60.582:   33        |
|      2:    17.309 -  25.964:  551   |   7:    60.582 -  69.236:   12        |
|      3:    25.964 -  34.618:  259   |   8:    69.236 -  77.891:    7        |
|      4:    34.618 -  43.273:  149   |   9:    77.891 -  86.545:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4088 r_free = 0.4685             target_work(ml) = 6.221         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4082 r_free = 0.4677             target_work(ml) = 6.220         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4082   r_free= 0.4677   ksol= 0.35   Bsol= 6.46   scale= 1.113    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.33,8.91,7.46,0.00,0.00,0.00); trace/3= 8.23                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.220338                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4064   r_free= 0.4653   ksol= 0.35   Bsol= 41.23   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.84,4.74,3.87,0.00,0.00,0.00); trace/3= 4.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.220877                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.152260             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.214  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.919393              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.612  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4064      final r-factor (work) = 0.3551          |
| start r-factor (free) = 0.4653      final r-factor (free) = 0.4371          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.7056 = 19.15 * 0.50 * 6.2189 + 1.00 * 0.1528                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.2161 = 19.15 * 0.50 * 6.1713 + 1.00 * 0.1191                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3551      final r-factor (work) = 0.3399          |
| start r-factor (free) = 0.4371      final r-factor (free) = 0.4243          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6963 = 0.92 * 1.00 * 6.1713 + 1.00 * 0.0225                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6343 = 0.92 * 1.00 * 6.1148 + 1.00 * 0.0124                               |
|-----------------------------------------------------------------------------|
| number of iterations = 16      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.79   15.21    None  None   None       |
|    all(noH): 2823   0      0.00    82.79   15.21    None  None   None       |
|    Sol.    : 438    0      0.00    82.79   24.90    None  None   None       |
|    Mac.    : 2385   0      0.00    69.19   13.43    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.279:  937   |   5:    41.394 -  49.673:   62        |
|      1:     8.279 -  16.558:  872   |   6:    49.673 -  57.952:   26        |
|      2:    16.558 -  24.837:  509   |   7:    57.952 -  66.231:   13        |
|      3:    24.837 -  33.115:  281   |   8:    66.231 -  74.510:    3        |
|      4:    33.115 -  41.394:  119   |   9:    74.510 -  82.789:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3399 r_free = 0.4243             target_work(ml) = 6.101         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3397 r_free = 0.4239             target_work(ml) = 6.100         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3397   r_free= 0.4239   ksol= 0.35   Bsol= 41.23   scale= 1.044   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.84,4.74,3.87,0.00,0.00,0.00); trace/3= 4.48                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.100476                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3400   r_free= 0.4227   ksol= 0.32   Bsol= 46.64   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.19,2.78,3.35,0.00,0.00,0.00); trace/3= 3.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.100706                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.857511              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 112.288  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.546580              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 158.231  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3400      final r-factor (work) = 0.2937          |
| start r-factor (free) = 0.4227      final r-factor (free) = 0.3679          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.1430 = 7.86 * 0.50 * 6.1149 + 1.00 * 0.1190                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.8712 = 7.86 * 0.50 * 6.0548 + 1.00 * 0.0833                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2937      final r-factor (work) = 0.2754          |
| start r-factor (free) = 0.3679      final r-factor (free) = 0.3504          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3218 = 0.55 * 1.00 * 6.0548 + 1.00 * 0.0124                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2669 = 0.55 * 1.00 * 5.9566 + 1.00 * 0.0111                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    73.66   15.45    None  None   None       |
|    all(noH): 2823   0      0.00    73.66   15.45    None  None   None       |
|    Sol.    : 438    0      0.00    73.66   30.42    None  None   None       |
|    Mac.    : 2385   0      0.00    67.76   12.70    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.366:  833   |   5:    36.830 -  44.196:  114        |
|      1:     7.366 -  14.732:  832   |   6:    44.196 -  51.562:   56        |
|      2:    14.732 -  22.098:  480   |   7:    51.562 -  58.928:   14        |
|      3:    22.098 -  29.464:  297   |   8:    58.928 -  66.294:    8        |
|      4:    29.464 -  36.830:  183   |   9:    66.294 -  73.660:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2754 r_free = 0.3504             target_work(ml) = 5.937         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2750 r_free = 0.3498             target_work(ml) = 5.936         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2750   r_free= 0.3498   ksol= 0.32   Bsol= 46.64   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.19,2.78,3.35,0.00,0.00,0.00); trace/3= 3.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.935632                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2743   r_free= 0.3499   ksol= 0.34   Bsol= 65.96   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.53,1.27,2.13,0.00,0.00,0.00); trace/3= 1.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.936436                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.377058              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.949   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.750880              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.474  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2743      final r-factor (work) = 0.2235          |
| start r-factor (free) = 0.3499      final r-factor (free) = 0.2917          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.0966 = 5.38 * 0.50 * 5.9562 + 1.00 * 0.0833                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.8134 = 5.38 * 0.50 * 5.8532 + 1.00 * 0.0769                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2235      final r-factor (work) = 0.2055          |
| start r-factor (free) = 0.2917      final r-factor (free) = 0.2747          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4062 = 0.75 * 1.00 * 5.8532 + 1.00 * 0.0112                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3152 = 0.75 * 1.00 * 5.7194 + 1.00 * 0.0206                               |
|-----------------------------------------------------------------------------|
| number of iterations = 7       |    number of function evaluations = 9      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    74.78   15.60    None  None   None       |
|    all(noH): 2823   0      0.00    74.78   15.60    None  None   None       |
|    Sol.    : 438    0      1.33    74.78   35.61    None  None   None       |
|    Mac.    : 2385   0      0.00    72.60   11.93    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 -   7.478:  948   |   5:    37.390 -  44.867:  150        |
|      1:     7.478 -  14.956:  827   |   6:    44.867 -  52.345:   79        |
|      2:    14.956 -  22.434:  388   |   7:    52.345 -  59.823:   22        |
|      3:    22.434 -  29.912:  215   |   8:    59.823 -  67.301:   12        |
|      4:    29.912 -  37.390:  177   |   9:    67.301 -  74.779:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2055 r_free = 0.2747             target_work(ml) = 5.689         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2053 r_free = 0.2747             target_work(ml) = 5.688         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2053   r_free= 0.2747   ksol= 0.34   Bsol= 65.96   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.53,1.27,2.13,0.00,0.00,0.00); trace/3= 1.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.688346                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2052   r_free= 0.2748   ksol= 0.35   Bsol= 65.96   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.90,0.18,1.68,0.00,0.00,0.00); trace/3= 0.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.689437                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.320828              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.931   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.444304              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 94.808   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2052      final r-factor (work) = 0.1661          |
| start r-factor (free) = 0.2748      final r-factor (free) = 0.2284          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.2953 = 5.32 * 0.50 * 5.7203 + 1.00 * 0.0769                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.9889 = 5.32 * 0.50 * 5.6060 + 1.00 * 0.0746                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1661      final r-factor (work) = 0.1509          |
| start r-factor (free) = 0.2284      final r-factor (free) = 0.2046          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5070 = 0.44 * 1.00 * 5.6060 + 1.00 * 0.0162                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4423 = 0.44 * 1.00 * 5.4725 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.14   15.35    None  None   None       |
|    all(noH): 2823   0      0.00    79.14   15.35    None  None   None       |
|    Sol.    : 438    0      3.89    71.99   39.79    None  None   None       |
|    Mac.    : 2385   0      0.00    79.14   10.86    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 -   7.914: 1086   |   5:    39.569 -  47.483:   99        |
|      1:     7.914 -  15.828:  956   |   6:    47.483 -  55.397:   96        |
|      2:    15.828 -  23.741:  268   |   7:    55.397 -  63.310:   64        |
|      3:    23.741 -  31.655:  124   |   8:    63.310 -  71.224:   23        |
|      4:    31.655 -  39.569:  104   |   9:    71.224 -  79.138:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1509 r_free = 0.2046             target_work(ml) = 5.414         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1507 r_free = 0.2043             target_work(ml) = 5.413         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1507   r_free= 0.2043   ksol= 0.35   Bsol= 65.96   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.90,0.18,1.68,0.00,0.00,0.00); trace/3= 0.92                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.412997                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2323 -  4.6681 0.99   1447  163 0.1058 0.1518       5.469      5.7263|
|  2:  4.6681 -  3.7230 0.99   1404  154 0.1017 0.1323      5.6164      5.8483|
|  3:  3.7230 -  3.2576 0.99   1362  150 0.1438 0.2013      5.7091      5.9907|
|  4:  3.2576 -  2.9622 0.99   1360  155 0.1711 0.2120      5.7165      5.8722|
|  5:  2.9622 -  2.7512 0.99   1354  147 0.1837 0.2444      5.6134      5.8484|
|  6:  2.7512 -  2.5898 0.99   1346  152 0.1693 0.2537      5.4894      5.7075|
|  7:  2.5898 -  2.4607 0.99   1344  143 0.1769 0.2267      5.4472      5.6124|
|  8:  2.4607 -  2.3540 0.98   1329  153 0.1756 0.2277      5.3794      5.6138|
|  9:  2.3540 -  2.2636 0.98   1329  149 0.1659 0.2399      5.3105      5.5427|
| 10:  2.2636 -  2.1858 1.00   1325  155 0.1514 0.2165      5.2123      5.4178|
| 11:  2.1858 -  2.1176 0.98   1327  142 0.1540 0.2198      5.1867      5.5421|
| 12:  2.1176 -  2.0572 0.98   1328  144 0.1653 0.2476      5.1533      5.4005|
| 13:  2.0572 -  2.0032 0.82   1097  123 0.1658 0.2171      5.0598      5.2309|
| 14:  2.0032 -  1.9544 0.21    278   29 0.1536 0.1767      4.9694      5.1615|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2323 -  4.6681  1447   163  0.92  11.35   0.97     0.95       9775.85|
|  2:  4.6681 -  3.7230  1404   154  0.93  10.68   1.03     1.02      13429.73|
|  3:  3.7230 -  3.2576  1362   150  0.90  16.13   1.05     1.04      16753.60|
|  4:  3.2576 -  2.9622  1360   155  0.86  20.33   1.02     0.99      17968.92|
|  5:  2.9622 -  2.7512  1354   147  0.84  22.54   1.02     0.99      15496.48|
|  6:  2.7512 -  2.5898  1346   152  0.83  23.78   1.00     0.94      13181.05|
|  7:  2.5898 -  2.4607  1344   143  0.84  22.96   1.01     0.96      11628.24|
|  8:  2.4607 -  2.3540  1329   153  0.83  23.39   0.99     0.93      10174.76|
|  9:  2.3540 -  2.2636  1329   149  0.83  23.21   1.01     0.94       9209.86|
| 10:  2.2636 -  2.1858  1325   155  0.85  22.14   1.02     0.97       7846.30|
| 11:  2.1858 -  2.1176  1327   142  0.84  22.59   1.02     0.96       7544.07|
| 12:  2.1176 -  2.0572  1328   144  0.83  23.37   1.03     1.02       7238.39|
| 13:  2.0572 -  2.0032  1097   123  0.84  23.35   1.01     0.96       5812.85|
| 14:  2.0032 -  1.9544   278    29  0.88  18.88   1.00     0.98       4282.68|
|alpha:            min =        0.93 max =            1.04 mean =         0.98|
|beta:             min =     4282.68 max =        17968.92 mean =     11228.52|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.98 mean =        20.28|
|phase err.(test): min =        0.00 max =           89.90 mean =        19.18|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1510   r_free= 0.2039   ksol= 0.32   Bsol= 54.05   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.01,-0.89,0.88,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.411228                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.23 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1510   r_free= 0.2039   ksol= 0.32   Bsol= 54.05   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.01,-0.89,0.88,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.411228                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2323 -  4.6681 0.99   1447  163 0.1054 0.1477      5.4494      5.7023|
|  2:  4.6681 -  3.7230 0.99   1404  154 0.1021 0.1311       5.611      5.8399|
|  3:  3.7230 -  3.2576 0.99   1362  150 0.1438 0.2013       5.707      5.9884|
|  4:  3.2576 -  2.9622 0.99   1360  155 0.1719 0.2117      5.7172      5.8691|
|  5:  2.9622 -  2.7512 0.99   1354  147 0.1842 0.2448      5.6146      5.8502|
|  6:  2.7512 -  2.5898 0.99   1346  152 0.1692 0.2543      5.4894      5.7084|
|  7:  2.5898 -  2.4607 0.99   1344  143 0.1770 0.2272      5.4483      5.6133|
|  8:  2.4607 -  2.3540 0.98   1329  153 0.1757 0.2284        5.38      5.6154|
|  9:  2.3540 -  2.2636 0.98   1329  149 0.1657 0.2390      5.3106      5.5406|
| 10:  2.2636 -  2.1858 1.00   1325  155 0.1515 0.2175      5.2128      5.4204|
| 11:  2.1858 -  2.1176 0.98   1327  142 0.1538 0.2200      5.1869      5.5436|
| 12:  2.1176 -  2.0572 0.98   1328  144 0.1653 0.2480      5.1544      5.4023|
| 13:  2.0572 -  2.0032 0.82   1097  123 0.1658 0.2167      5.0601        5.23|
| 14:  2.0032 -  1.9544 0.21    278   29 0.1536 0.1779      4.9691      5.1631|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2323 -  4.6681  1447   163  0.93  10.87   0.96     0.95       9068.08|
|  2:  4.6681 -  3.7230  1404   154  0.94  10.38   1.02     1.02      12892.33|
|  3:  3.7230 -  3.2576  1362   150  0.90  16.01   1.04     1.03      16523.54|
|  4:  3.2576 -  2.9622  1360   155  0.86  20.25   1.01     0.98      17837.78|
|  5:  2.9622 -  2.7512  1354   147  0.84  22.52   1.00     0.98      15486.34|
|  6:  2.7512 -  2.5898  1346   152  0.83  23.78   0.98     0.92      13199.54|
|  7:  2.5898 -  2.4607  1344   143  0.84  22.96   0.99     0.94      11655.28|
|  8:  2.4607 -  2.3540  1329   153  0.83  23.41   0.98     0.92      10199.44|
|  9:  2.3540 -  2.2636  1329   149  0.83  23.22   0.99     0.93       9220.00|
| 10:  2.2636 -  2.1858  1325   155  0.85  22.15   1.00     0.96       7860.26|
| 11:  2.1858 -  2.1176  1327   142  0.84  22.62   1.00     0.95       7570.58|
| 12:  2.1176 -  2.0572  1328   144  0.83  23.41   1.01     1.00       7261.41|
| 13:  2.0572 -  2.0032  1097   123  0.84  23.37   0.99     0.94       5827.86|
| 14:  2.0032 -  1.9544   278    29  0.88  18.82   0.97     0.95       4271.27|
|alpha:            min =        0.92 max =            1.03 mean =         0.96|
|beta:             min =     4271.27 max =        17837.78 mean =     11110.59|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.99 mean =        20.21|
|phase err.(test): min =        0.00 max =           89.90 mean =        19.11|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.841)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.58    79.71   15.93    None  None   None       |
|    all(noH): 2823   0      0.58    79.71   15.93    None  None   None       |
|    Sol.    : 438    0      4.47    72.57   40.37    None  None   None       |
|    Mac.    : 2385   0      0.58    79.71   11.44    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.575 -   8.489: 1086   |   5:    40.144 -  48.058:   99        |
|      1:     8.489 -  16.403:  956   |   6:    48.058 -  55.972:   96        |
|      2:    16.403 -  24.317:  268   |   7:    55.972 -  63.886:   64        |
|      3:    24.317 -  32.231:  124   |   8:    63.886 -  71.799:   23        |
|      4:    32.231 -  40.144:  104   |   9:    71.799 -  79.713:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 354         
Filter by distance & map next to the model:
   mapped sites are within: 0.705 - 5.990
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 353 from: 354
   mapped sites are within: 0.705 - 5.990

peak=    8.285 closest distance to " CB  VAL A 296 " =    1.573
peak=    7.354 closest distance to " O   HOH Z 390 " =    1.242
peak=    6.906 closest distance to " CB  VAL A 230 " =    1.498
peak=    6.628 closest distance to " O   HOH Z 268 " =    1.299
peak=    6.536 closest distance to " O   HOH Z 130 " =    1.951
peak=    6.296 closest distance to " O   HOH Z  41 " =    1.315
peak=    6.072 closest distance to " CG  LEU A   5 " =    1.539
peak=    6.028 closest distance to " O   HOH Z 415 " =    1.591
peak=    5.839 closest distance to " O   HOH Z 375 " =    1.567
peak=    5.784 closest distance to " NH1 ARG A 138 " =    1.010
peak=    5.409 closest distance to " NE2 GLN A  11 " =    1.294
peak=    5.370 closest distance to " CG  ARG A 138 " =    1.317
peak=    5.336 closest distance to " O   HOH Z  46 " =    1.556
peak=    5.257 closest distance to " CD  ARG A 138 " =    0.982
peak=    5.172 closest distance to " O   HOH Z 403 " =    1.833
peak=    5.161 closest distance to " O   HOH Z  15 " =    1.125
peak=    5.115 closest distance to " OG  SER A 276 " =    1.095
peak=    5.112 closest distance to " O   HOH Z  63 " =    1.787
peak=    5.100 closest distance to " O   HOH Z  27 " =    1.416
peak=    5.071 closest distance to " O   HOH Z 245 " =    1.199
peak=    5.009 closest distance to " CB  PRO A  54 " =    1.247
peak=    4.991 closest distance to " O   HOH Z  65 " =    1.785
peak=    4.982 closest distance to " O   HOH Z 417 " =    1.731
peak=    4.974 closest distance to " O   HOH Z 401 " =    1.474
peak=    4.946 closest distance to " NZ BLYS A 290 " =    1.236
peak=    4.933 closest distance to " O   HOH Z 424 " =    2.115
peak=    4.913 closest distance to " O   HOH Z 360 " =    1.337
peak=    4.877 closest distance to " O   HOH Z 139 " =    1.997
peak=    4.876 closest distance to " O   ASN A 285 " =    0.898
peak=    4.800 closest distance to " CB  LYS A 290 " =    0.954
peak=    4.790 closest distance to " O   HOH Z 385 " =    1.368
peak=    4.753 closest distance to " O   HOH Z 350 " =    1.651
peak=    4.668 closest distance to " O   PRO A 198 " =    1.353
peak=    4.634 closest distance to " O   HOH Z 374 " =    1.291
peak=    4.576 closest distance to " O   HOH Z   9 " =    1.860
peak=    4.563 closest distance to " O   HOH Z 225 " =    1.799
peak=    4.562 closest distance to " O   HOH Z 232 " =    2.127
peak=    4.535 closest distance to " O   HOH Z 410 " =    1.947
peak=    4.529 closest distance to " O   HOH Z  69 " =    2.148
peak=    4.524 closest distance to " CB  SER A 216 " =    1.078
peak=    4.507 closest distance to " CG2 THR A 279 " =    1.289
peak=    4.488 closest distance to " O   HOH Z 105 " =    1.291
peak=    4.462 closest distance to " O   HOH Z 416 " =    1.434
peak=    4.431 closest distance to " O   HOH Z  59 " =    1.943
peak=    4.416 closest distance to " O   HOH Z 120 " =    1.131
peak=    4.402 closest distance to " O   HOH Z 214 " =    1.573
peak=    4.361 closest distance to " CE  MET A  93 " =    1.540
peak=    4.360 closest distance to " N   CYS A 260 " =    1.151
peak=    4.349 closest distance to " O   HOH Z  57 " =    1.613
peak=    4.291 closest distance to " O   HOH Z  97 " =    1.564
peak=    4.286 closest distance to " O   HOH Z 142 " =    1.929
peak=    4.253 closest distance to " O   HOH Z 127 " =    1.192
peak=    4.237 closest distance to " O   HOH Z 411 " =    3.125
peak=    4.205 closest distance to " OG BSER A 258 " =    1.154
peak=    4.201 closest distance to " CA  ILE A 234 " =    1.190
peak=    4.192 closest distance to " O   HOH Z 159 " =    1.011
peak=    4.182 closest distance to " O   HOH Z 239 " =    1.552
peak=    4.174 closest distance to " CB  ALA A  10 " =    1.241
peak=    4.170 closest distance to " O   HOH Z 259 " =    2.454
peak=    4.160 closest distance to " NH1 ARG A  56 " =    1.279
peak=    4.153 closest distance to " ND2 ASN A 249 " =    0.910
peak=    4.150 closest distance to " CD2 LEU A 228 " =    1.495
peak=    4.124 closest distance to " O   HOH Z 255 " =    1.129
peak=    4.123 closest distance to " O   HOH Z 215 " =    1.752
peak=    4.116 closest distance to " CD1AILE A 234 " =    1.169
peak=    4.108 closest distance to " O   HOH Z 363 " =    1.185
peak=    4.101 closest distance to " CZ  PHE A 218 " =    1.225
peak=    4.100 closest distance to " O   HOH Z 119 " =    1.437
peak=    4.099 closest distance to " O   HOH Z 133 " =    1.547
peak=    4.089 closest distance to " CB  PRO A  54 " =    1.447
peak=    4.074 closest distance to " CB  SER A  63 " =    1.418
peak=    4.069 closest distance to " O   HOH Z 126 " =    2.335
peak=    4.058 closest distance to " CB  ARG A 275 " =    1.218
peak=    4.058 closest distance to " CG  LEU A 228 " =    1.197
peak=    4.049 closest distance to " NH1AARG A 145 " =    1.117
peak=    4.041 closest distance to " OG ASER A 258 " =    3.142
peak=    4.021 closest distance to " N   LYS A 290 " =    1.260
peak=    4.017 closest distance to " N   TYR A  15 " =    1.015
peak=    4.002 closest distance to " O   HOH Z 427 " =    2.442
peak=    3.997 closest distance to " O   HOH Z 222 " =    1.703
peak=    3.993 closest distance to " CB  ASP A 124 " =    0.946
peak=    3.978 closest distance to " ND2 ASN A 285 " =    0.932
peak=    3.967 closest distance to " O   HOH Z 400 " =    0.934
peak=    3.954 closest distance to " O   HOH Z 158 " =    2.663
peak=    3.948 closest distance to " O   HOH Z  78 " =    1.808
peak=    3.946 closest distance to " CA  VAL A 153 " =    1.101
peak=    3.944 closest distance to " CD2 TRP A 179 " =    2.188
peak=    3.936 closest distance to " O   HOH Z 143 " =    1.668
peak=    3.936 closest distance to " CG2 THR A 221 " =    1.162
peak=    3.935 closest distance to " O   HOH Z 359 " =    1.443
peak=    3.932 closest distance to " CB  ASN A 187 " =    1.107
peak=    3.926 closest distance to " O   HOH Z 424 " =    1.631
peak=    3.924 closest distance to " CB  VAL A 230 " =    1.316
peak=    3.900 closest distance to " N   GLN A 278 " =    1.173
peak=    3.900 closest distance to " CE2 TYR A 186 " =    0.928
peak=    3.895 closest distance to " CZ3 TRP A 123 " =    1.434
peak=    3.892 closest distance to " OE1 GLU A   2 " =    1.793
peak=    3.891 closest distance to " O   HOH Z 189 " =    2.462
peak=    3.887 closest distance to " O   HOH Z 147 " =    1.661
peak=    3.881 closest distance to " O   HOH Z 218 " =    2.285
peak=    3.880 closest distance to " OD2 ASP A 270 " =    1.094
peak=    3.872 closest distance to " O   HOH Z  30 " =    1.338
peak=    3.863 closest distance to " NH2 ARG A 269 " =    0.802
peak=    3.860 closest distance to " O   HOH Z  61 " =    1.476
peak=    3.855 closest distance to " CG2 THR A 251 " =    1.680
peak=    3.855 closest distance to " O   HOH Z 226 " =    1.245
peak=    3.838 closest distance to " CD ALYS A 290 " =    1.172
peak=    3.829 closest distance to " O   HOH Z 117 " =    1.021
peak=    3.827 closest distance to " O   HOH Z 361 " =    1.668
peak=    3.822 closest distance to " O   HOH Z 183 " =    1.492
peak=    3.821 closest distance to " O   THR A 220 " =    1.800
peak=    3.819 closest distance to " CB  ASN A  39 " =    0.937
peak=    3.816 closest distance to " O   HOH Z 233 " =    1.362
peak=    3.799 closest distance to " CA  PRO A  54 " =    1.014
peak=    3.792 closest distance to " CD1 LEU A 167 " =    1.287
peak=    3.791 closest distance to " N   SER A  63 " =    0.889
peak=    3.788 closest distance to " CG  LEU A 167 " =    1.421
peak=    3.785 closest distance to " CB  ASN A 148 " =    1.271
peak=    3.774 closest distance to " CB  ASN A  60 " =    0.905
peak=    3.767 closest distance to " CD  GLN A  58 " =    5.859
peak=    3.757 closest distance to " CA  GLY A 136 " =    1.151
peak=    3.753 closest distance to " CB  SER A 210 " =    1.069
peak=    3.751 closest distance to " CA  SER A  87 " =    0.956
peak=    3.735 closest distance to " CE3 TRP A 274 " =    1.418
peak=    3.733 closest distance to " O   HOH Z 293 " =    1.386
peak=    3.733 closest distance to " O   HOH Z 248 " =    2.122
peak=    3.712 closest distance to " CD1 LEU A   5 " =    1.184
peak=    3.711 closest distance to " CA  SER A  12 " =    1.495
peak=    3.710 closest distance to " CB  SER A   3 " =    1.611
peak=    3.706 closest distance to " O   HOH Z  56 " =    2.075
peak=    3.691 closest distance to " O   HOH Z 414 " =    2.037
peak=    3.688 closest distance to " CG  PRO A 243 " =    1.143
peak=    3.686 closest distance to " O   HOH Z 426 " =    1.043
peak=    3.680 closest distance to " O   HOH Z 418 " =    1.132
peak=    3.668 closest distance to " CZ  PHE A  16 " =    0.992
peak=    3.668 closest distance to " O   THR A 251 " =    1.265
peak=    3.665 closest distance to " O   HOH Z 132 " =    1.263
peak=    3.656 closest distance to " O   HOH Z 353 " =    2.338
peak=    3.656 closest distance to " CG1AVAL A  72 " =    1.417
peak=    3.651 closest distance to " CB  TRP A 179 " =    1.478
peak=    3.650 closest distance to " O   HOH Z  51 " =    2.316
peak=    3.648 closest distance to " OD1 ASN A 249 " =    1.129
peak=    3.640 closest distance to " NH2BARG A 190 " =    1.481
peak=    3.637 closest distance to " O   HOH Z 368 " =    2.011
peak=    3.628 closest distance to " CD  ARG A  66 " =    2.140
peak=    3.625 closest distance to " O   HOH Z 238 " =    1.600
peak=    3.622 closest distance to " CB  ARG A 138 " =    1.177
peak=    3.622 closest distance to " O   HOH Z 133 " =    2.663
peak=    3.619 closest distance to " O   HOH Z  52 " =    1.067
peak=    3.618 closest distance to " N   GLN A  73 " =    1.087
peak=    3.618 closest distance to " CG  LEU A   5 " =    1.184
peak=    3.608 closest distance to " O   HOH Z 287 " =    1.828
peak=    3.600 closest distance to " NH2 ARG A  24 " =    0.870
peak=    3.596 closest distance to " N   GLU A   2 " =    1.455
peak=    3.592 closest distance to " O   HOH Z 112 " =    1.054
peak=    3.579 closest distance to " N   SER A  97 " =    0.770
peak=    3.576 closest distance to " CG  PRO A 198 " =    1.399
peak=    3.574 closest distance to " ND2BASN A 224 " =    0.864
peak=    3.574 closest distance to " O   HOH Z  57 " =    1.992
peak=    3.571 closest distance to " O   HOH Z  26 " =    1.632
peak=    3.570 closest distance to " CG2 ILE A 109 " =    1.025
peak=    3.568 closest distance to " N   GLY A 287 " =    0.947
peak=    3.543 closest distance to " CB  TRP A 266 " =    0.915
peak=    3.543 closest distance to " CA  ASN A 285 " =    1.244
peak=    3.542 closest distance to " CG  ARG A 159 " =    0.808
peak=    3.537 closest distance to " O   HOH Z 167 " =    1.719
peak=    3.532 closest distance to " CG2 THR A 178 " =    1.456
peak=    3.532 closest distance to " O   HOH Z 168 " =    1.916
peak=    3.527 closest distance to " CB  ASN A 285 " =    1.106
peak=    3.527 closest distance to " O   HOH Z 358 " =    1.609
peak=    3.526 closest distance to " O   HOH Z 217 " =    2.678
peak=    3.519 closest distance to " O   HOH Z 428 " =    1.132
peak=    3.518 closest distance to " OE1 GLN A 240 " =    1.902
peak=    3.502 closest distance to " CB  ALA A 137 " =    1.035
peak=    3.498 closest distance to " CZ  PHE A  16 " =    0.955
peak=    3.497 closest distance to " O   HOH Z 373 " =    2.060
peak=    3.496 closest distance to " C   ASN A 209 " =    1.919
peak=    3.496 closest distance to " O   HOH Z  61 " =    2.048
peak=    3.492 closest distance to " CE1 TYR A  15 " =    1.317
peak=    3.491 closest distance to " O   HOH Z 257 " =    1.104
peak=    3.480 closest distance to " ND1 HIS A  81 " =    1.637
peak=    3.477 closest distance to " CG2 THR A 246 " =    1.629
peak=    3.473 closest distance to " O   HOH Z 239 " =    1.663
peak=    3.471 closest distance to " O   HOH Z 389 " =    1.595
peak=    3.470 closest distance to " O   HOH Z 291 " =    1.592
peak=    3.466 closest distance to " O   HOH Z  24 " =    2.263
peak=    3.466 closest distance to " CE1 PHE A 225 " =    1.127
peak=    3.465 closest distance to " CD2 LEU A 297 " =    0.929
peak=    3.456 closest distance to " OD1 ASN A  45 " =    1.408
peak=    3.455 closest distance to " CG2 ILE A  20 " =    1.513
peak=    3.453 closest distance to " CA  LEU A 282 " =    0.918
peak=    3.450 closest distance to " O   HOH Z 153 " =    3.629
peak=    3.444 closest distance to " O   HOH Z 371 " =    2.806
peak=    3.442 closest distance to " CA  ASP A  50 " =    1.249
peak=    3.442 closest distance to " CG1 ILE A 120 " =    1.444
peak=    3.439 closest distance to " O   HOH Z 193 " =    2.114
peak=    3.439 closest distance to " O   HOH Z 186 " =    1.528
peak=    3.438 closest distance to " CB  TYR A  30 " =    1.599
peak=    3.436 closest distance to " O   HOH Z 184 " =    1.981
peak=    3.434 closest distance to " CB  GLN A 183 " =    1.172
peak=    3.433 closest distance to " CB  GLU A   2 " =    1.105
peak=    3.429 closest distance to " O   HOH Z 423 " =    1.257
peak=    3.429 closest distance to " CB  MET A  40 " =    0.824
peak=    3.427 closest distance to " CG  GLN A  88 " =    0.939
peak=    3.426 closest distance to " CA  TRP A  92 " =    1.409
peak=    3.425 closest distance to " O   HOH Z 412 " =    1.953
peak=    3.421 closest distance to " O   HOH Z 371 " =    2.340
peak=    3.419 closest distance to " C   GLY A 302 " =    2.559
peak=    3.418 closest distance to " O   HOH Z 175 " =    3.713
peak=    3.418 closest distance to " O   HOH Z 146 " =    1.575
peak=    3.416 closest distance to " CH2 TRP A 150 " =    0.977
peak=    3.414 closest distance to " O   GLU A 128 " =    2.236
peak=    3.411 closest distance to " OD1 ASP A 298 " =    2.325
peak=    3.411 closest distance to " O   HOH Z 411 " =    1.599
peak=    3.409 closest distance to " CB  GLU A 236 " =    1.343
peak=    3.404 closest distance to " CG2 ILE A 234 " =    1.286
peak=    3.403 closest distance to " CG  GLU A   2 " =    1.190
peak=    3.403 closest distance to " CG2 VAL A 202 " =    1.375
peak=    3.401 closest distance to " CG  PRO A 280 " =    1.009
peak=    3.397 closest distance to " CD1 ILE A  49 " =    1.588
peak=    3.395 closest distance to " N   ASN A 142 " =    1.044
peak=    3.392 closest distance to " O   HOH Z 287 " =    2.005
peak=    3.392 closest distance to " O   HOH Z 185 " =    1.476
peak=    3.391 closest distance to " O   HOH Z  68 " =    1.966
peak=    3.391 closest distance to " O   HOH Z  39 " =    1.430
peak=    3.384 closest distance to " CB  TYR A 169 " =    0.705
peak=    3.382 closest distance to " O   HOH Z  44 " =    2.407
peak=    3.374 closest distance to " O   HOH Z 380 " =    1.873
peak=    3.371 closest distance to " CB  PHE A 225 " =    1.620
peak=    3.363 closest distance to " O   HOH Z 116 " =    1.598
peak=    3.363 closest distance to " O   HOH Z 118 " =    1.742
peak=    3.362 closest distance to " O   HOH Z 148 " =    1.812
peak=    3.358 closest distance to " O   ARG A  14 " =    0.977
peak=    3.358 closest distance to " O   THR A 294 " =    0.967
peak=    3.357 closest distance to " O   HOH Z 154 " =    2.084
peak=    3.357 closest distance to " CA  MET A  47 " =    1.199
peak=    3.357 closest distance to " CA  GLY A 267 " =    1.345
peak=    3.354 closest distance to " O   HOH Z 158 " =    2.804
peak=    3.353 closest distance to " ND2 ASN A 284 " =    0.902
peak=    3.352 closest distance to " O   HOH Z 326 " =    1.796
peak=    3.345 closest distance to " O   HOH Z 406 " =    1.929
peak=    3.344 closest distance to " O   HOH Z 115 " =    1.941
peak=    3.344 closest distance to " O   HOH Z 236 " =    2.062
peak=    3.342 closest distance to " OD1 ASP A  50 " =    1.094
peak=    3.339 closest distance to " O   HOH Z 178 " =    1.189
peak=    3.337 closest distance to " O   HOH Z 151 " =    1.436
peak=    3.336 closest distance to " O   HOH Z 421 " =    3.109
peak=    3.335 closest distance to " O   HOH Z 407 " =    2.449
peak=    3.335 closest distance to " CG2 THR A 294 " =    1.174
peak=    3.332 closest distance to " O   HOH Z 357 " =    1.430
peak=    3.329 closest distance to " O   HOH Z 272 " =    1.866
peak=    3.327 closest distance to " CB  SER A  62 " =    1.246
peak=    3.326 closest distance to " O   HOH Z 207 " =    2.345
peak=    3.323 closest distance to " O   HOH Z 343 " =    1.614
peak=    3.323 closest distance to " O   HOH Z  55 " =    2.155
peak=    3.319 closest distance to " CG2 ILE A 239 " =    1.891
peak=    3.319 closest distance to " O   HOH Z 298 " =    2.293
peak=    3.319 closest distance to " O   GLY A 302 " =    1.578
peak=    3.316 closest distance to " OD2 ASP A 286 " =    2.654
peak=    3.315 closest distance to " OD1 ASP A  65 " =    1.910
peak=    3.315 closest distance to " CB  ARG A 156 " =    1.214
peak=    3.309 closest distance to " O   HOH Z 395 " =    1.286
peak=    3.309 closest distance to " O   HOH Z 368 " =    2.154
peak=    3.301 closest distance to " O   HOH Z  49 " =    1.307
peak=    3.294 closest distance to " O   HOH Z 266 " =    1.641
peak=    3.289 closest distance to " CE AMET A  47 " =    1.616
peak=    3.285 closest distance to " O   HOH Z  57 " =    1.906
peak=    3.284 closest distance to " O   HOH Z 392 " =    1.379
peak=    3.280 closest distance to " OD1 ASN A 217 " =    1.622
peak=    3.276 closest distance to " CA  ASP A 149 " =    1.316
peak=    3.269 closest distance to " O   HOH Z 380 " =    4.937
peak=    3.269 closest distance to " CB  VAL A 250 " =    1.042
peak=    3.269 closest distance to " O   HOH Z 260 " =    2.077
peak=    3.267 closest distance to " C   ILE A 109 " =    1.316
peak=    3.263 closest distance to " O   HOH Z 332 " =    1.571
peak=    3.257 closest distance to " OD1 ASN A 170 " =    1.265
peak=    3.256 closest distance to " CB  VAL A 202 " =    1.518
peak=    3.250 closest distance to " CB  SER A 276 " =    1.355
peak=    3.248 closest distance to " O   HOH Z  81 " =    0.983
peak=    3.240 closest distance to " O   HOH Z 423 " =    1.617
peak=    3.237 closest distance to " O   HOH Z  53 " =    2.213
peak=    3.233 closest distance to " CE3 TRP A  85 " =    0.962
peak=    3.232 closest distance to " CB  GLU A 128 " =    1.027
peak=    3.232 closest distance to " CB  GLN A 103 " =    1.447
peak=    3.231 closest distance to " CD1 ILE A  33 " =    1.855
peak=    3.226 closest distance to " CZ3 TRP A 266 " =    1.193
peak=    3.220 closest distance to " CB  GLU A 152 " =    1.315
peak=    3.220 closest distance to " CZ  PHE A 192 " =    0.927
peak=    3.220 closest distance to " O   SER A 288 " =    1.135
peak=    3.218 closest distance to " O   HOH Z 145 " =    2.507
peak=    3.213 closest distance to " CA  ALA A  51 " =    1.047
peak=    3.212 closest distance to " O   HOH Z 135 " =    1.455
peak=    3.209 closest distance to " NH1 ARG A  14 " =    0.840
peak=    3.206 closest distance to " CG1AVAL A 121 " =    0.858
peak=    3.205 closest distance to " CB  ALA A  43 " =    1.240
peak=    3.203 closest distance to " CB  ASP A 298 " =    1.055
peak=    3.200 closest distance to " O   HOH Z 414 " =    1.663
peak=    3.199 closest distance to " O   HOH Z 197 " =    2.085
peak=    3.198 closest distance to " O   HOH Z 328 " =    1.684
peak=    3.197 closest distance to " O   HOH Z 172 " =    5.990
peak=    3.197 closest distance to " O   HOH Z 246 " =    1.459
peak=    3.195 closest distance to " CA  ARG A 195 " =    1.294
peak=    3.188 closest distance to " O   HOH Z 139 " =    2.365
peak=    3.184 closest distance to " CD1 LEU A 261 " =    1.466
peak=    3.181 closest distance to " CA  ARG A  36 " =    1.414
peak=    3.180 closest distance to " O   HOH Z 344 " =    3.359
peak=    3.172 closest distance to " OG ASER A 212 " =    2.071
peak=    3.170 closest distance to " CG1 ILE A 263 " =    1.419
peak=    3.170 closest distance to " O   HOH Z   1 " =    2.076
peak=    3.169 closest distance to " NH1AARG A 275 " =    1.203
peak=    3.169 closest distance to " OE2 GLU A   2 " =    2.334
peak=    3.168 closest distance to " O   HOH Z 104 " =    1.770
peak=    3.167 closest distance to " C   ASN A 209 " =    1.352
peak=    3.165 closest distance to " O   HOH Z 369 " =    1.507
peak=    3.165 closest distance to " O   HOH Z 414 " =    1.915
peak=    3.164 closest distance to " O   HOH Z 371 " =    2.406
peak=    3.161 closest distance to " CB  ARG A  79 " =    1.065
peak=    3.160 closest distance to " CA  ASP A 124 " =    0.907
peak=    3.160 closest distance to " CB  ALA A 184 " =    1.085
peak=    3.155 closest distance to " CA  PHE A  61 " =    1.434
peak=    3.154 closest distance to " O   HOH Z 424 " =    2.984
peak=    3.154 closest distance to " O   ASP A 231 " =    1.656
peak=    3.151 closest distance to " O   HOH Z 217 " =    1.760
peak=    3.143 closest distance to " O   HOH Z  43 " =    1.266
peak=    3.143 closest distance to " O   HOH Z 153 " =    4.041
peak=    3.141 closest distance to " OD2 ASP A  50 " =    1.119
peak=    3.135 closest distance to " CB  ALA A 248 " =    1.297
peak=    3.132 closest distance to " O   HOH Z 434 " =    1.410
peak=    3.130 closest distance to " O   ASN A 142 " =    1.001
peak=    3.124 closest distance to " O   HOH Z  91 " =    2.303
peak=    3.122 closest distance to " NH2 ARG A 159 " =    1.377
peak=    3.120 closest distance to " O   HOH Z 427 " =    1.293
peak=    3.118 closest distance to " O   HOH Z 171 " =    2.136
peak=    3.118 closest distance to " O   HOH Z 110 " =    1.524
peak=    3.111 closest distance to " O   HOH Z 279 " =    2.643
peak=    3.106 closest distance to " O   HOH Z 284 " =    2.763
peak=    3.098 closest distance to " O   HOH Z  88 " =    3.587
peak=    3.096 closest distance to " O   HOH Z 172 " =    1.789
peak=    3.095 closest distance to " CD  ARG A  24 " =    1.362
peak=    3.093 closest distance to " CG  LEU A 101 " =    1.052
peak=    3.090 closest distance to " O   HOH Z 375 " =    2.190
peak=    3.084 closest distance to " CD2 LEU A 143 " =    1.660
peak=    3.081 closest distance to " CB  SER A 273 " =    1.028
peak=    3.080 closest distance to " CD2 LEU A 255 " =    1.298
peak=    3.079 closest distance to " O   HOH Z 201 " =    1.753
peak=    3.074 closest distance to " NH2 ARG A 219 " =    1.824
peak=    3.065 closest distance to " CB  ARG A 259 " =    1.855
peak=    3.063 closest distance to " N   SER A 210 " =    0.917
peak=    3.062 closest distance to " CB  SER A 271 " =    1.120
peak=    3.058 closest distance to " O   HOH Z  24 " =    1.480
peak=    3.042 closest distance to " O   HOH Z 280 " =    1.863
peak=    3.024 closest distance to " O   HOH Z  88 " =    2.842
peak=    3.008 closest distance to " O   HOH Z  15 " =    2.193

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 216         
Filter by distance & map next to the model:
   mapped sites are within: 0.231 - 5.620
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 210 from: 216
   mapped sites are within: 0.704 - 5.620

peak=   -5.261 closest distance to " CD  ARG A 138 " =    1.065
peak=   -4.558 closest distance to " CG2 VAL A 230 " =    0.937
peak=   -4.538 closest distance to " CG1 VAL A 296 " =    0.745
peak=   -4.487 closest distance to " O   HOH Z 163 " =    1.268
peak=   -4.454 closest distance to " CB  ASP A  27 " =    2.581
peak=   -4.447 closest distance to " CB  PHE A 130 " =    1.118
peak=   -4.239 closest distance to " OE1 GLN A  88 " =    0.959
peak=   -4.122 closest distance to " OE1 GLU A 277 " =    2.558
peak=   -4.059 closest distance to " C   ASP A  50 " =    1.359
peak=   -4.001 closest distance to " O   THR A 178 " =    0.933
peak=   -3.992 closest distance to " CD  GLU A 277 " =    0.898
peak=   -3.987 closest distance to " O   ASN A 285 " =    1.043
peak=   -3.978 closest distance to " O   PRO A 198 " =    1.221
peak=   -3.955 closest distance to " OG  SER A  97 " =    1.998
peak=   -3.950 closest distance to " O   HOH Z  39 " =    0.724
peak=   -3.932 closest distance to " CG  MET A 105 " =    0.921
peak=   -3.927 closest distance to " CD2 TYR A 116 " =    2.277
peak=   -3.919 closest distance to " CD  ARG A  14 " =    3.045
peak=   -3.902 closest distance to " OD1 ASN A 249 " =    1.184
peak=   -3.898 closest distance to " O   HOH Z 313 " =    1.184
peak=   -3.875 closest distance to " O   HOH Z  52 " =    1.635
peak=   -3.863 closest distance to " OD1 ASP A 171 " =    1.592
peak=   -3.857 closest distance to " ND2BASN A 224 " =    1.311
peak=   -3.851 closest distance to " N   SER A  12 " =    1.014
peak=   -3.847 closest distance to " O   HOH Z 216 " =    1.553
peak=   -3.841 closest distance to " OG BSER A 134 " =    1.825
peak=   -3.821 closest distance to " O   MET A  47 " =    2.656
peak=   -3.818 closest distance to " CG BLYS A 290 " =    0.746
peak=   -3.805 closest distance to " O   HOH Z 385 " =    1.112
peak=   -3.782 closest distance to " O   HOH Z  52 " =    0.704
peak=   -3.782 closest distance to " CZ  ARG A  24 " =    2.092
peak=   -3.780 closest distance to " O   ASP A 191 " =    1.933
peak=   -3.780 closest distance to " O   HOH Z 404 " =    0.981
peak=   -3.771 closest distance to " O   ALA A  51 " =    1.547
peak=   -3.761 closest distance to " CD2 LEU A   5 " =    0.819
peak=   -3.759 closest distance to " C   PHE A 155 " =    0.941
peak=   -3.699 closest distance to " NH1 ARG A 138 " =    1.037
peak=   -3.685 closest distance to " O   HOH Z  51 " =    1.201
peak=   -3.667 closest distance to " O   HOH Z 290 " =    1.369
peak=   -3.665 closest distance to " O   GLY A  80 " =    2.521
peak=   -3.662 closest distance to " CD  LYS A 289 " =    2.239
peak=   -3.658 closest distance to " O   HOH Z 354 " =    2.828
peak=   -3.653 closest distance to " O   HOH Z 255 " =    0.949
peak=   -3.652 closest distance to " CB  ALA A 248 " =    2.384
peak=   -3.644 closest distance to " O   HOH Z 257 " =    1.124
peak=   -3.642 closest distance to " CD  PRO A 213 " =    2.217
peak=   -3.632 closest distance to " NH2AARG A 275 " =    5.620
peak=   -3.614 closest distance to " O   SER A   3 " =    2.310
peak=   -3.595 closest distance to " CA  GLY A  23 " =    2.845
peak=   -3.592 closest distance to " O   HOH Z  61 " =    1.284
peak=   -3.586 closest distance to " NH2 ARG A  24 " =    0.893
peak=   -3.573 closest distance to " OG1 THR A 157 " =    1.468
peak=   -3.565 closest distance to " CA  GLY A  35 " =    1.891
peak=   -3.564 closest distance to " CA  GLY A 241 " =    2.188
peak=   -3.563 closest distance to " O   HOH Z 300 " =    2.185
peak=   -3.561 closest distance to " O   ALA A 226 " =    1.436
peak=   -3.560 closest distance to " O   HOH Z 121 " =    3.841
peak=   -3.556 closest distance to " CB  ARG A 138 " =    1.352
peak=   -3.555 closest distance to " CB  SER A 273 " =    2.404
peak=   -3.543 closest distance to " OD1 ASP A 107 " =    1.269
peak=   -3.540 closest distance to " NE2 GLN A 223 " =    1.410
peak=   -3.528 closest distance to " CB  ASN A 285 " =    2.157
peak=   -3.510 closest distance to " CB  ALA A 291 " =    1.498
peak=   -3.503 closest distance to " O   HOH Z 435 " =    2.311
peak=   -3.502 closest distance to " O   HOH Z 389 " =    0.910
peak=   -3.501 closest distance to " O   HOH Z  60 " =    1.350
peak=   -3.501 closest distance to " NE1 TRP A 179 " =    1.088
peak=   -3.496 closest distance to " CB  ALA A 114 " =    2.494
peak=   -3.495 closest distance to " N   GLN A  58 " =    1.227
peak=   -3.494 closest distance to " O   HOH Z 286 " =    1.608
peak=   -3.491 closest distance to " CA  HIS A  86 " =    2.167
peak=   -3.491 closest distance to " O   HOH Z 245 " =    0.722
peak=   -3.482 closest distance to " O   TRP A  70 " =    1.416
peak=   -3.476 closest distance to " CG  GLN A  88 " =    0.880
peak=   -3.476 closest distance to " O   HOH Z 385 " =    2.139
peak=   -3.471 closest distance to " CA  GLY A  57 " =    2.174
peak=   -3.464 closest distance to " O   HOH Z 283 " =    2.146
peak=   -3.464 closest distance to " O   HOH Z  15 " =    1.211
peak=   -3.458 closest distance to " O   SER A 271 " =    1.653
peak=   -3.452 closest distance to " OG  SER A  26 " =    1.000
peak=   -3.443 closest distance to " O   HOH Z 369 " =    1.578
peak=   -3.441 closest distance to " OG  SER A  32 " =    1.737
peak=   -3.435 closest distance to " CB  ALA A 248 " =    2.003
peak=   -3.434 closest distance to " O   HOH Z 371 " =    2.065
peak=   -3.432 closest distance to " OE1 GLU A  44 " =    1.575
peak=   -3.430 closest distance to " CG  PRO A 163 " =    2.435
peak=   -3.425 closest distance to " OG  SER A  63 " =    1.374
peak=   -3.408 closest distance to " O   HOH Z 211 " =    1.009
peak=   -3.406 closest distance to " CG2 ILE A 120 " =    1.297
peak=   -3.404 closest distance to " CB  ALA A 161 " =    1.549
peak=   -3.403 closest distance to " CD1 PHE A  59 " =    1.824
peak=   -3.402 closest distance to " O   HOH Z 111 " =    1.894
peak=   -3.396 closest distance to " O   HOH Z 200 " =    3.564
peak=   -3.395 closest distance to " O   ASP A 286 " =    0.862
peak=   -3.392 closest distance to " O   HOH Z 185 " =    2.638
peak=   -3.391 closest distance to " O   HOH Z 155 " =    0.958
peak=   -3.390 closest distance to " O   HOH Z 403 " =    1.320
peak=   -3.390 closest distance to " CG1 VAL A  78 " =    2.803
peak=   -3.386 closest distance to " ND2 ASN A  74 " =    1.113
peak=   -3.382 closest distance to " CA  GLY A 203 " =    2.418
peak=   -3.377 closest distance to " NE  ARG A  36 " =    1.983
peak=   -3.371 closest distance to " O   GLN A  11 " =    1.480
peak=   -3.371 closest distance to " CA  GLY A  98 " =    2.107
peak=   -3.369 closest distance to " O   HOH Z 268 " =    0.888
peak=   -3.369 closest distance to " CA  GLY A 133 " =    2.066
peak=   -3.368 closest distance to " CG2 ILE A 151 " =    2.354
peak=   -3.364 closest distance to " O   HOH Z 135 " =    0.851
peak=   -3.362 closest distance to " O   THR A  82 " =    1.366
peak=   -3.359 closest distance to " OD1 ASN A  60 " =    0.938
peak=   -3.356 closest distance to " ND2 ASN A 284 " =    1.180
peak=   -3.350 closest distance to " O   SER A  32 " =    1.573
peak=   -3.347 closest distance to " N   VAL A 125 " =    1.037
peak=   -3.346 closest distance to " OG  SER A  87 " =    1.216
peak=   -3.343 closest distance to " O   LYS A 193 " =    1.762
peak=   -3.343 closest distance to " OD2 ASP A 272 " =    1.645
peak=   -3.342 closest distance to " CZ  TYR A 169 " =    1.931
peak=   -3.339 closest distance to " N   GLN A  11 " =    1.095
peak=   -3.337 closest distance to " OD2 ASP A 140 " =    0.907
peak=   -3.337 closest distance to " O   HOH Z 174 " =    2.786
peak=   -3.331 closest distance to " OE2 GLU A 152 " =    1.125
peak=   -3.327 closest distance to " O   HOH Z 368 " =    1.781
peak=   -3.321 closest distance to " OG  SER A 245 " =    1.489
peak=   -3.319 closest distance to " CG  ARG A 219 " =    2.388
peak=   -3.318 closest distance to " O   VAL A 174 " =    2.315
peak=   -3.316 closest distance to " O   HOH Z  56 " =    0.785
peak=   -3.315 closest distance to " CA  ASN A 110 " =    0.954
peak=   -3.312 closest distance to " O   HOH Z 350 " =    1.009
peak=   -3.310 closest distance to " O   HOH Z 389 " =    2.334
peak=   -3.303 closest distance to " ND2 ASN A 285 " =    1.662
peak=   -3.302 closest distance to " OD2 ASP A 270 " =    0.833
peak=   -3.289 closest distance to " OH  TYR A 169 " =    1.037
peak=   -3.288 closest distance to " N   GLU A 277 " =    1.716
peak=   -3.287 closest distance to " O   HOH Z  61 " =    0.711
peak=   -3.287 closest distance to " OG  SER A  87 " =    1.518
peak=   -3.285 closest distance to " CG  MET A 185 " =    2.484
peak=   -3.283 closest distance to " CB  ASP A  50 " =    2.220
peak=   -3.276 closest distance to " O   HOH Z  88 " =    2.020
peak=   -3.276 closest distance to " O   HOH Z 186 " =    1.589
peak=   -3.261 closest distance to " CG  PRO A 243 " =    1.714
peak=   -3.259 closest distance to " CG1 VAL A 296 " =    2.052
peak=   -3.252 closest distance to " O   HOH Z 275 " =    1.939
peak=   -3.250 closest distance to " CG  LEU A 228 " =    0.862
peak=   -3.249 closest distance to " O   HOH Z 359 " =    1.955
peak=   -3.249 closest distance to " CG  ARG A 139 " =    1.683
peak=   -3.247 closest distance to " CD2 PHE A 225 " =    2.626
peak=   -3.245 closest distance to " N   THR A  29 " =    1.184
peak=   -3.235 closest distance to " CG2 ILE A  49 " =    1.567
peak=   -3.231 closest distance to " O   HOH Z 412 " =    1.830
peak=   -3.226 closest distance to " CE3 TRP A 179 " =    1.239
peak=   -3.226 closest distance to " O   ASN A 187 " =    1.759
peak=   -3.217 closest distance to " O   HOH Z  14 " =    1.162
peak=   -3.216 closest distance to " N   ARG A 275 " =    1.202
peak=   -3.215 closest distance to " O   HOH Z  97 " =    1.072
peak=   -3.213 closest distance to " O   HOH Z 177 " =    1.629
peak=   -3.208 closest distance to " CD  LYS A 166 " =    2.564
peak=   -3.203 closest distance to " O   GLY A 203 " =    2.451
peak=   -3.200 closest distance to " ND2 ASN A 249 " =    1.159
peak=   -3.199 closest distance to " O   HOH Z 184 " =    2.527
peak=   -3.199 closest distance to " O   HOH Z 282 " =    4.266
peak=   -3.199 closest distance to " O   HOH Z 300 " =    1.109
peak=   -3.198 closest distance to " O   HOH Z 358 " =    1.565
peak=   -3.198 closest distance to " O   TYR A  30 " =    1.683
peak=   -3.198 closest distance to " N   PRO A 163 " =    1.533
peak=   -3.198 closest distance to " CB  ILE A 199 " =    2.691
peak=   -3.192 closest distance to " O   HOH Z 383 " =    2.281
peak=   -3.192 closest distance to " O   GLY A 136 " =    1.974
peak=   -3.188 closest distance to " O   HOH Z 166 " =    1.742
peak=   -3.184 closest distance to " CB  SER A  62 " =    5.334
peak=   -3.181 closest distance to " O   HOH Z 390 " =    0.990
peak=   -3.181 closest distance to " CG  ASP A  50 " =    1.081
peak=   -3.180 closest distance to " CB  PHE A  61 " =    1.323
peak=   -3.180 closest distance to " O   HOH Z 415 " =    4.940
peak=   -3.178 closest distance to " O   HOH Z 431 " =    1.268
peak=   -3.177 closest distance to " N   ALA A 248 " =    1.590
peak=   -3.174 closest distance to " O   PRO A 163 " =    2.050
peak=   -3.172 closest distance to " O   HOH Z 174 " =    1.099
peak=   -3.170 closest distance to " C   PHE A  61 " =    1.030
peak=   -3.170 closest distance to " CD  GLN A 122 " =    1.323
peak=   -3.168 closest distance to " CG2 ILE A 120 " =    0.887
peak=   -3.165 closest distance to " OD1 ASN A 127 " =    1.324
peak=   -3.163 closest distance to " CG  MET A  40 " =    2.183
peak=   -3.163 closest distance to " CZ  ARG A  66 " =    2.126
peak=   -3.153 closest distance to " O   HOH Z 390 " =    2.398
peak=   -3.147 closest distance to " C   ALA A 299 " =    1.191
peak=   -3.144 closest distance to " CG2 THR A  31 " =    2.189
peak=   -3.143 closest distance to " CB  VAL A 125 " =    1.921
peak=   -3.141 closest distance to " CE1 TYR A 247 " =    2.558
peak=   -3.141 closest distance to " CB  ASN A 301 " =    1.835
peak=   -3.141 closest distance to " NE2 GLN A  58 " =    2.988
peak=   -3.139 closest distance to " O   HOH Z  27 " =    1.062
peak=   -3.138 closest distance to " OG1 THR A 178 " =    1.156
peak=   -3.138 closest distance to " O   HOH Z 298 " =    2.582
peak=   -3.132 closest distance to " OE2 GLU A 277 " =    3.622
peak=   -3.116 closest distance to " CA  TYR A  68 " =    1.096
peak=   -3.114 closest distance to " CG  TRP A 266 " =    1.794
peak=   -3.107 closest distance to " O   HOH Z 372 " =    1.395
peak=   -3.106 closest distance to " OG  SER A  28 " =    1.773
peak=   -3.101 closest distance to " O   HOH Z 209 " =    2.280
peak=   -3.096 closest distance to " NH1 ARG A 259 " =    1.265
peak=   -3.094 closest distance to " CD2 LEU A 237 " =    2.469
peak=   -3.088 closest distance to " O   HOH Z 156 " =    3.454
peak=   -3.088 closest distance to " O   HOH Z 111 " =    1.402
peak=   -3.082 closest distance to " O   LEU A 101 " =    1.345
peak=   -3.073 closest distance to " O   HOH Z 117 " =    1.015
peak=   -3.072 closest distance to " O   HOH Z 329 " =    1.130
peak=   -3.068 closest distance to " O   HOH Z 131 " =    3.686
peak=   -3.066 closest distance to " CG  LEU A   5 " =    0.864
peak=   -3.058 closest distance to " CD2 LEU A 228 " =    1.475
peak=   -3.057 closest distance to " CA  GLN A 183 " =    1.790
peak=   -3.030 closest distance to " CB  PRO A 213 " =    2.396

================= 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    :  0.5084 0.5036   6.310452e+00   6.300283e+00
   1_bss:  0.5001 0.4920   6.306610e+00   6.295618e+00
   1_xyz:  0.4441 0.4664   6.251589e+00   6.274023e+00
   1_adp:  0.4088 0.4685   6.220940e+00   6.277134e+00
   1_occ:  0.4082 0.4677   6.220338e+00   6.277029e+00
   2_bss:  0.4064 0.4653   6.220877e+00   6.276435e+00
   2_xyz:  0.3551 0.4371   6.123311e+00   6.232045e+00
   2_adp:  0.3399 0.4243   6.100905e+00   6.214019e+00
   2_occ:  0.3397 0.4239   6.100476e+00   6.213937e+00
   3_bss:  0.3400 0.4227   6.100706e+00   6.212901e+00
   3_xyz:  0.2937 0.3679   5.977133e+00   6.114400e+00
   3_adp:  0.2754 0.3504   5.936912e+00   6.087359e+00
   3_occ:  0.2750 0.3498   5.935632e+00   6.086535e+00
   4_bss:  0.2743 0.3499   5.936436e+00   6.086444e+00
   4_xyz:  0.2235 0.2917   5.754697e+00   5.942679e+00
   4_adp:  0.2055 0.2747   5.689300e+00   5.896769e+00
   4_occ:  0.2053 0.2747   5.688346e+00   5.896227e+00
   5_bss:  0.2052 0.2748   5.689437e+00   5.895350e+00
   5_xyz:  0.1661 0.2284   5.507036e+00   5.740738e+00
   5_adp:  0.1509 0.2046   5.414215e+00   5.644649e+00
   5_occ:  0.1507 0.2043   5.412997e+00   5.643140e+00
   5_bss:  0.1510 0.2039   5.411228e+00   5.640716e+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:  0.351   6.463   8.334   8.907   7.461   0.000   0.000   0.000
   1_xyz:  0.351   6.463   8.334   8.907   7.461   0.000   0.000   0.000
   1_adp:  0.351   6.463   8.334   8.907   7.461   0.000   0.000   0.000
   1_occ:  0.351   6.463   8.334   8.907   7.461   0.000   0.000   0.000
   2_bss:  0.353  41.226   4.843   4.741   3.868   0.000   0.000   0.000
   2_xyz:  0.353  41.226   4.843   4.741   3.868   0.000   0.000   0.000
   2_adp:  0.353  41.226   4.843   4.741   3.868   0.000   0.000   0.000
   2_occ:  0.353  41.226   4.843   4.741   3.868   0.000   0.000   0.000
   3_bss:  0.323  46.644   3.186   2.783   3.351   0.000   0.000   0.000
   3_xyz:  0.323  46.644   3.186   2.783   3.351   0.000   0.000   0.000
   3_adp:  0.323  46.644   3.186   2.783   3.351   0.000   0.000   0.000
   3_occ:  0.323  46.644   3.186   2.783   3.351   0.000   0.000   0.000
   4_bss:  0.338  65.961   1.530   1.273   2.127   0.000   0.000   0.000
   4_xyz:  0.338  65.961   1.530   1.273   2.127   0.000   0.000   0.000
   4_adp:  0.338  65.961   1.530   1.273   2.127   0.000   0.000   0.000
   4_occ:  0.338  65.961   1.530   1.273   2.127   0.000   0.000   0.000
   5_bss:  0.346  65.961   0.904   0.182   1.681   0.000   0.000   0.000
   5_xyz:  0.346  65.961   0.904   0.182   1.681   0.000   0.000   0.000
   5_adp:  0.346  65.961   0.904   0.182   1.681   0.000   0.000   0.000
   5_occ:  0.346  65.961   0.904   0.182   1.681   0.000   0.000   0.000
   5_bss:  0.320  54.047   0.010  -0.890   0.880  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.074 0.3278  0.4005    85511.709
   1_bss:  64.589 0.3336  0.5161    84510.953
   1_xyz:  59.441 0.3996  0.6050    73920.547
   1_adp:  60.215 0.3891  0.6535    75435.255
   1_occ:  60.162 0.3898  0.6541    75471.941
   2_bss:  59.672 0.3960  0.5909    74648.097
   2_xyz:  52.471 0.4873  0.7272    59538.538
   2_adp:  49.701 0.5227  0.7657    55520.374
   2_occ:  49.701 0.5226  0.7650    55444.272
   3_bss:  49.456 0.5256  0.7336    54986.461
   3_xyz:  40.122 0.6396  0.8765    38491.254
   3_adp:  37.559 0.6707  0.9184    35011.135
   3_occ:  37.524 0.6711  0.9178    34879.618
   4_bss:  37.483 0.6717  0.8731    34930.830
   4_xyz:  30.252 0.7536  0.9466    23052.990
   4_adp:  27.891 0.7800  0.9574    20269.731
   4_occ:  27.870 0.7802  0.9568    20186.358
   5_bss:  27.880 0.7802  0.9331    20221.558
   5_xyz:  22.970 0.8310  0.9686    13867.329
   5_adp:  20.209 0.8592  0.9755    11288.928
   5_occ:  20.173 0.8595  0.9753    11228.797
   5_bss:  20.100 0.8600  0.9632    11110.835
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3689e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3689e+01
   1_xyz:   1.729  0.014  0.108 18.578  0.007  4.105   1.5280e-01
   1_adp:   1.729  0.014  0.108 18.578  0.007  4.105   1.5280e-01
   1_occ:   1.729  0.014  0.108 18.578  0.007  4.105   1.5280e-01
   2_bss:   1.729  0.014  0.108 18.578  0.007  4.105   1.5280e-01
   2_xyz:   1.347  0.010  0.093 17.327  0.006  4.102   1.1911e-01
   2_adp:   1.347  0.010  0.093 17.327  0.006  4.102   1.1911e-01
   2_occ:   1.347  0.010  0.093 17.327  0.006  4.102   1.1911e-01
   3_bss:   1.347  0.010  0.093 17.327  0.006  4.102   1.1911e-01
   3_xyz:   1.155  0.008  0.081 15.831  0.005  4.107   8.3280e-02
   3_adp:   1.155  0.008  0.081 15.831  0.005  4.107   8.3280e-02
   3_occ:   1.155  0.008  0.081 15.831  0.005  4.107   8.3280e-02
   4_bss:   1.155  0.008  0.081 15.831  0.005  4.107   8.3280e-02
   4_xyz:   1.066  0.008  0.078 15.593  0.004  4.118   7.6907e-02
   4_adp:   1.066  0.008  0.078 15.593  0.004  4.118   7.6907e-02
   4_occ:   1.066  0.008  0.078 15.593  0.004  4.118   7.6907e-02
   5_bss:   1.066  0.008  0.078 15.593  0.004  4.118   7.6907e-02
   5_xyz:   1.113  0.008  0.078 15.437  0.004  4.121   7.4560e-02
   5_adp:   1.113  0.008  0.078 15.437  0.004  4.121   7.4560e-02
   5_occ:   1.113  0.008  0.078 15.437  0.004  4.121   7.4560e-02
   5_bss:   1.113  0.008  0.078 15.437  0.004  4.121   7.4560e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9568e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9568e+00
   1_xyz:  13.123  0.191  0.420 87.110  0.038  2.135   1.0295e-01
   1_adp:  13.123  0.191  0.420 87.110  0.038  2.135   1.0295e-01
   1_occ:  13.123  0.191  0.420 87.110  0.038  2.135   1.0295e-01
   2_bss:  13.123  0.191  0.420 87.110  0.038  2.135   1.0295e-01
   2_xyz:   7.689  0.079  0.274 83.682  0.059  1.819   7.0787e-02
   2_adp:   7.689  0.079  0.274 83.682  0.059  1.819   7.0787e-02
   2_occ:   7.689  0.079  0.274 83.682  0.059  1.819   7.0787e-02
   3_bss:   7.689  0.079  0.274 83.682  0.059  1.819   7.0787e-02
   3_xyz:   7.856  0.050  0.258 76.352  0.058  2.218   9.1746e-02
   3_adp:   7.856  0.050  0.258 76.352  0.058  2.218   9.1746e-02
   3_occ:   7.856  0.050  0.258 76.352  0.058  2.218   9.1746e-02
   4_bss:   7.856  0.050  0.258 76.352  0.058  2.218   9.1746e-02
   4_xyz:   7.502  0.048  0.292 78.732  0.029  2.205   1.1608e-01
   4_adp:   7.502  0.048  0.292 78.732  0.029  2.205   1.1608e-01
   4_occ:   7.502  0.048  0.292 78.732  0.029  2.205   1.1608e-01
   5_bss:   7.502  0.048  0.292 78.732  0.029  2.205   1.1608e-01
   5_xyz:   8.288  0.069  0.250 82.660  0.039  2.250   9.2037e-02
   5_adp:   8.288  0.069  0.250 82.660  0.039  2.250   9.2037e-02
   5_occ:   8.288  0.069  0.250 82.660  0.039  2.250   9.2037e-02
   5_bss:   8.288  0.069  0.250 82.660  0.039  2.250   9.2037e-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:  86.55   0.00  16.60  80.44   0.00  15.39  86.55   0.00  23.19
   1_occ:  86.55   0.00  16.60  80.44   0.00  15.39  86.55   0.00  23.19
   2_bss:  86.55   0.00  16.60  80.44   0.00  15.39  86.55   0.00  23.19
   2_xyz:  86.55   0.00  16.60  80.44   0.00  15.39  86.55   0.00  23.19
   2_adp:  82.79   0.00  15.21  69.19   0.00  13.43  82.79   0.00  24.90
   2_occ:  82.79   0.00  15.21  69.19   0.00  13.43  82.79   0.00  24.90
   3_bss:  82.79   0.00  15.21  69.19   0.00  13.43  82.79   0.00  24.90
   3_xyz:  82.79   0.00  15.21  69.19   0.00  13.43  82.79   0.00  24.90
   3_adp:  73.66   0.00  15.45  67.76   0.00  12.70  73.66   0.00  30.42
   3_occ:  73.66   0.00  15.45  67.76   0.00  12.70  73.66   0.00  30.42
   4_bss:  73.66   0.00  15.45  67.76   0.00  12.70  73.66   0.00  30.42
   4_xyz:  73.66   0.00  15.45  67.76   0.00  12.70  73.66   0.00  30.42
   4_adp:  74.78   0.00  15.60  72.60   0.00  11.93  74.78   1.33  35.61
   4_occ:  74.78   0.00  15.60  72.60   0.00  11.93  74.78   1.33  35.61
   5_bss:  74.78   0.00  15.60  72.60   0.00  11.93  74.78   1.33  35.61
   5_xyz:  74.78   0.00  15.60  72.60   0.00  11.93  74.78   1.33  35.61
   5_adp:  79.14   0.00  15.35  79.14   0.00  10.86  71.99   3.89  39.79
   5_occ:  79.14   0.00  15.35  79.14   0.00  10.86  71.99   3.89  39.79
   5_bss:  79.71   0.58  15.93  79.71   0.58  11.44  72.57   4.47  40.37
------------------------------------------------------------------------
 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:    1.304    0.023    0.412
   1_adp:    1.304    0.023    0.412
   1_occ:    1.304    0.023    0.412
   2_bss:    1.304    0.023    0.412
   2_xyz:    1.598    0.042    0.596
   2_adp:    1.598    0.042    0.596
   2_occ:    1.598    0.042    0.596
   3_bss:    1.598    0.042    0.596
   3_xyz:    1.792    0.016    0.711
   3_adp:    1.792    0.016    0.711
   3_occ:    1.792    0.016    0.711
   4_bss:    1.792    0.016    0.711
   4_xyz:    2.142    0.059    0.828
   4_adp:    2.142    0.059    0.828
   4_occ:    2.142    0.059    0.828
   5_bss:    2.142    0.059    0.828
   5_xyz:    2.306    0.037    0.913
   5_adp:    2.306    0.037    0.913
   5_occ:    2.306    0.037    0.913
   5_bss:    2.306    0.037    0.913
------------------------------------------------------------------------

CPU time actual refinement: 364.83


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/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_1095/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1095/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 364.67 
  Macro-tasks:
    bulk solvent and scale       = 40.30  
    individual site refinement   = 156.75 
    weights calculation          = 33.89  
    collect and process          = 6.31   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 237.39 
  Micro-tasks:
    mask                            = 3.13   
    f_calc                          = 117.66 
    alpha_beta                      = 8.28   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 127.86 
    fmodel                         = 7.26   
    r_factors                      = 0.23   
    phase_errors                   = 9.42   
    foms                           = 0.28   
    TOTAL for micro-tasks          = 275.26 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.120 micro seconds
Total CPU time: 6.31 minutes
from_scatterers_fft:    648 calls, 117.29 s
gradients_fft:          594 calls, 114.57 s

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

# Date 2008-01-16 Time 03:11:00 PST -0800 (1200481860.17 s)
Start R-work = 0.5084, R-free = 0.5036 (no bulk solvent and anisotropic scale)
Final R-work = 0.1658, R-free = 0.2187 (no bulk solvent and anisotropic scale)

Start R-work = 0.5001, R-free = 0.4920
Final R-work = 0.1510, R-free = 0.2039