# Date 2008-01-16 Time 02:44:33 PST -0800 (1200480273.21 s)
#phil __OFF__

Command line arguments: "../957.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 8756
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 957

-------------------------------------------------------------------------------
  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: (70.9525, 48.1033, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

F-obs:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA

R-free flags:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95164
Completeness in resolution range: 0.909002
Completeness with d_max=infinity: 0.906353

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9961
                             d_min =   1.9516

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: (70.9525, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95164
Completeness in resolution range: 0.909002
Completeness with d_max=infinity: 0.906353

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9965 -  4.1772 [2263/2292]  2039   224   9.9%
  bin  2:  4.1772 -  3.3275 [2173/2196]  1953   220  10.1%
  bin  3:  3.3275 -  2.9104 [2138/2163]  1927   211   9.9%
  bin  4:  2.9104 -  2.6459 [2116/2149]  1907   209   9.9%
  bin  5:  2.6459 -  2.4571 [2104/2131]  1892   212  10.1%
  bin  6:  2.4571 -  2.3128 [2107/2135]  1896   211  10.0%
  bin  7:  2.3128 -  2.1973 [2086/2122]  1876   210  10.1%
  bin  8:  2.1973 -  2.1020 [2081/2123]  1873   208  10.0%
  bin  9:  2.1020 -  2.0212 [1958/2121]  1761   197  10.1%
  bin 10:  2.0212 -  1.9516 [ 563/2118]   506    57  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/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:
        1.30 -     2.02: 18
        2.02 -     2.74: 279
        2.74 -     3.46: 4576
        3.46 -     4.18: 9404
        4.18 -     4.90: 14015
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.299 3.040 -x+1/2,-y+1,z-1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.307 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.359 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.371 3.120 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.560 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28287 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_957/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/model_refine_001.geo

CPU time processing inputs: 9.15


============================ 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 = 70.9525 48.10325 84.23025 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 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5156   r_free= 0.5083   ksol= 0.00   Bsol= 0.00   scale= 0.763    |
|                                                                             |
| 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:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.315321                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6596 0.99   1469  165 0.4345 0.4478        6.68      6.6804|
|  2:  4.6596 -  3.7170 0.99   1411  155 0.4585 0.4792      6.8726      6.9411|
|  3:  3.7170 -  3.2526 0.99   1383  150 0.4971 0.4333      6.7262      6.6846|
|  4:  3.2526 -  2.9577 0.98   1373  159 0.5171 0.4815      6.5493      6.5168|
|  5:  2.9577 -  2.7471 0.99   1374  150 0.5515 0.5512      6.3932      6.3672|
|  6:  2.7471 -  2.5860 0.99   1361  160 0.5329 0.5043      6.2936      6.1886|
|  7:  2.5860 -  2.4571 0.98   1347  137 0.5454 0.4969      6.2526       6.204|
|  8:  2.4571 -  2.3506 0.98   1353  150 0.5470 0.5745      6.1564      6.2102|
|  9:  2.3506 -  2.2604 0.98   1339  152 0.5626 0.5690      6.1466      6.1242|
| 10:  2.2604 -  2.1826 0.99   1353  153 0.5406 0.5327       6.089      6.1366|
| 11:  2.1826 -  2.1146 0.98   1330  142 0.5351 0.5593      6.0243      5.9773|
| 12:  2.1146 -  2.0543 0.97   1336  142 0.5441 0.5408      5.9278      5.9735|
| 13:  2.0543 -  2.0003 0.71    949  121 0.5691 0.5662      5.8728      5.8541|
| 14:  2.0003 -  1.9516 0.18    252   23 0.5666 0.5803      5.7891       5.712|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9965 -  4.6596  1469   165  0.61  41.73   0.77     0.65     100674.22|
|  2:  4.6596 -  3.7170  1411   155  0.61  43.16   0.83     0.68     142542.35|
|  3:  3.7170 -  3.2526  1383   150  0.49  52.91   0.79     0.61     148759.98|
|  4:  3.2526 -  2.9577  1373   159  0.39  60.41   0.76     0.51     126154.22|
|  5:  2.9577 -  2.7471  1374   150  0.32  65.58   0.69     0.42      96838.41|
|  6:  2.7471 -  2.5860  1361   160  0.34  64.84   0.71     0.40      77124.49|
|  7:  2.5860 -  2.4571  1347   137  0.32  65.99   0.71     0.38      68096.75|
|  8:  2.4571 -  2.3506  1353   150  0.27  70.15   0.70     0.33      65533.11|
|  9:  2.3506 -  2.2604  1339   152  0.17  77.01   0.71     0.22      64704.12|
| 10:  2.2604 -  2.1826  1353   153  0.10  82.27   0.73     0.13      61776.99|
| 11:  2.1826 -  2.1146  1330   142  0.10  82.88   0.78     0.12      55735.54|
| 12:  2.1146 -  2.0543  1336   142  0.11  81.64   0.72     0.15      50918.58|
| 13:  2.0543 -  2.0003   949   121  0.09  83.08   0.70     0.13      43522.70|
| 14:  2.0003 -  1.9516   252    23  0.09  83.02   0.67     0.13      38728.20|
|alpha:            min =        0.12 max =            0.68 mean =         0.37|
|beta:             min =    38728.20 max =       148759.98 mean =     85639.18|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           89.99 mean =        66.59|
|phase err.(test): min =        0.00 max =           89.96 mean =        66.76|
|-----------------------------------------------------------------------------|

============================== 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 = 23.932288             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.562   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.333670              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.948   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.795 -  1.205:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.205 -  1.616:        6 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.616 -  2.026:       49 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.026 -  2.437:      341 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.437 -  2.847:     1058 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.847 -  3.258:     2298 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.258 -  3.668:     3844 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.668 -  4.079:     5228 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.079 -  4.489:     7038 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.489 -  4.900:     8455 |
|-----------------------------------------------------------------------------|
|-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 |       53.782 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  0.795 |       2.580 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    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 = 11.948)------------------------------------------|
|    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 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5177   r_free= 0.5139   ksol= 0.00   Bsol= 0.00   scale= 0.735    |
|                                                                             |
| 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:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.315472                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5073   r_free= 0.5007   ksol= 0.30   Bsol= 20.00   scale= 0.932   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.73,10.24,7.19,0.00,0.00,0.00); trace/3= 7.72                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.230368                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.722691             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.112   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.878768              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.799   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5073      final r-factor (work) = 0.4620          |
| start r-factor (free) = 0.5007      final r-factor (free) = 0.4821          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 116.0114 = 19.72 * 0.50 * 6.3105 + 1.00 * 53.7818                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 61.1758 = 19.72 * 0.50 * 6.1876 + 1.00 * 0.1580                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4620      final r-factor (work) = 0.4296          |
| start r-factor (free) = 0.4821      final r-factor (free) = 0.4839          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.6398 = 1.88 * 1.00 * 6.1876 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.7408 = 1.88 * 1.00 * 6.2365 + 1.00 * 0.0238                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.82  18.49    None  None   None       |
|    all(noH): 2823   0      0.00    122.82  18.49    None  None   None       |
|    Sol.    : 438    0      0.00    122.82  27.29    None  None   None       |
|    Mac.    : 2385   0      0.00    103.39  16.87    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.282: 1076   |   5:    61.408 -  73.690:   24        |
|      1:    12.282 -  24.563: 1028   |   6:    73.690 -  85.972:   12        |
|      2:    24.563 -  36.845:  441   |   7:    85.972 -  98.253:    6        |
|      3:    36.845 -  49.127:  168   |   8:    98.253 - 110.535:    4        |
|      4:    49.127 -  61.408:   63   |   9:   110.535 - 122.816:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4296 r_free = 0.4839             target_work(ml) = 6.149         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4295 r_free = 0.4842             target_work(ml) = 6.148         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4295   r_free= 0.4842   ksol= 0.30   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.73,10.24,7.19,0.00,0.00,0.00); trace/3= 7.72                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.147828                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4272   r_free= 0.4795   ksol= 0.30   Bsol= 34.86   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,5.54,3.80,0.00,0.00,0.00); trace/3= 3.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.149314                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.484873             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.051  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.732797              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.656  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4272      final r-factor (work) = 0.3853          |
| start r-factor (free) = 0.4795      final r-factor (free) = 0.4564          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.1853 = 13.48 * 0.50 * 6.2334 + 1.00 * 0.1573                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.2727 = 13.48 * 0.50 * 6.1057 + 1.00 * 0.1055                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3853      final r-factor (work) = 0.3809          |
| start r-factor (free) = 0.4564      final r-factor (free) = 0.4538          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4972 = 0.73 * 1.00 * 6.1057 + 1.00 * 0.0230                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5330 = 0.73 * 1.00 * 6.1741 + 1.00 * 0.0086                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 33     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    120.98  17.00    None  None   None       |
|    all(noH): 2823   0      0.00    120.98  17.00    None  None   None       |
|    Sol.    : 438    0      0.00    120.98  25.96    None  None   None       |
|    Mac.    : 2385   0      0.00    79.90   15.36    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.098: 1155   |   5:    60.489 -  72.587:   17        |
|      1:    12.098 -  24.196: 1068   |   6:    72.587 -  84.685:    7        |
|      2:    24.196 -  36.294:  412   |   7:    84.685 -  96.783:    3        |
|      3:    36.294 -  48.391:  126   |   8:    96.783 - 108.881:    1        |
|      4:    48.391 -  60.489:   33   |   9:   108.881 - 120.978:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3809 r_free = 0.4538             target_work(ml) = 6.169         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3806 r_free = 0.4548             target_work(ml) = 6.169         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3806   r_free= 0.4548   ksol= 0.30   Bsol= 34.86   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.29,5.54,3.80,0.00,0.00,0.00); trace/3= 3.87                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.168920                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3807   r_free= 0.4534   ksol= 0.29   Bsol= 52.87   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,3.72,2.18,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.169658                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.958733             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.473  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.928736              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 161.667  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3807      final r-factor (work) = 0.3253          |
| start r-factor (free) = 0.4534      final r-factor (free) = 0.4050          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.2025 = 13.96 * 0.50 * 6.1749 + 1.00 * 0.1055                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.8415 = 13.96 * 0.50 * 6.1212 + 1.00 * 0.1197                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3253      final r-factor (work) = 0.3068          |
| start r-factor (free) = 0.4050      final r-factor (free) = 0.3987          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6936 = 0.93 * 1.00 * 6.1212 + 1.00 * 0.0087                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2880 = 0.93 * 1.00 * 6.0387 + 1.00 * 0.6797                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 10     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    184.89  17.15    None  None   None       |
|    all(noH): 2823   0      0.00    184.89  17.15    None  None   None       |
|    Sol.    : 438    0      0.11    119.51  29.76    None  None   None       |
|    Mac.    : 2385   0      0.00    184.89  14.84    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 -  18.489: 1759   |   5:    92.444 - 110.933:    1        |
|      1:    18.489 -  36.978:  866   |   6:   110.933 - 129.422:    1        |
|      2:    36.978 -  55.467:  160   |   7:   129.422 - 147.911:    0        |
|      3:    55.467 -  73.955:   26   |   8:   147.911 - 166.400:    0        |
|      4:    73.955 -  92.444:    9   |   9:   166.400 - 184.889:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3068 r_free = 0.3987             target_work(ml) = 6.030         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3067 r_free = 0.3984             target_work(ml) = 6.029         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3067   r_free= 0.3984   ksol= 0.29   Bsol= 52.87   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.26,3.72,2.18,0.00,0.00,0.00); trace/3= 2.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.029356                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3057   r_free= 0.3966   ksol= 0.32   Bsol= 56.10   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.55,2.34,0.84,0.00,0.00,0.00); trace/3= 1.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.028178                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.053173             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.426  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 6.543482              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.545   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3057      final r-factor (work) = 0.2572          |
| start r-factor (free) = 0.3966      final r-factor (free) = 0.3331          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.4901 = 11.05 * 0.50 * 6.0382 + 1.00 * 0.1197                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.0954 = 11.05 * 0.50 * 5.9707 + 1.00 * 0.0980                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2572      final r-factor (work) = 0.2302          |
| start r-factor (free) = 0.3331      final r-factor (free) = 0.3101          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 39.0844 = 6.54 * 1.00 * 5.9707 + 1.00 * 0.0155                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 38.1969 = 6.54 * 1.00 * 5.8335 + 1.00 * 0.0254                              |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    131.60  18.74    None  None   None       |
|    all(noH): 2823   0      0.00    131.60  18.74    None  None   None       |
|    Sol.    : 438    0      0.49    117.74  43.75    None  None   None       |
|    Mac.    : 2385   0      0.00    131.60  14.15    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.160: 1484   |   5:    65.800 -  78.960:   54        |
|      1:    13.160 -  26.320:  702   |   6:    78.960 -  92.120:   31        |
|      2:    26.320 -  39.480:  255   |   7:    92.120 - 105.280:   14        |
|      3:    39.480 -  52.640:  173   |   8:   105.280 - 118.440:    4        |
|      4:    52.640 -  65.800:  105   |   9:   118.440 - 131.600:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2302 r_free = 0.3101             target_work(ml) = 5.798         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2301 r_free = 0.3099             target_work(ml) = 5.797         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2301   r_free= 0.3099   ksol= 0.32   Bsol= 56.10   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.55,2.34,0.84,0.00,0.00,0.00); trace/3= 1.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.797112                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2302   r_free= 0.3096   ksol= 0.32   Bsol= 65.16   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.55,1.85,0.69,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.794531                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.204069              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.255  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.821838              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.066  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2302      final r-factor (work) = 0.1906          |
| start r-factor (free) = 0.3096      final r-factor (free) = 0.2583          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.1101 = 7.20 * 0.50 * 5.8334 + 1.00 * 0.0980                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.7203 = 7.20 * 0.50 * 5.7286 + 1.00 * 0.0858                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1906      final r-factor (work) = 0.1750          |
| start r-factor (free) = 0.2583      final r-factor (free) = 0.2347          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7336 = 0.82 * 1.00 * 5.7286 + 1.00 * 0.0256                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6242 = 0.82 * 1.00 * 5.5946 + 1.00 * 0.0263                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.07  17.54    None  None   None       |
|    all(noH): 2823   0      0.00    118.07  17.54    None  None   None       |
|    Sol.    : 438    0      3.34    118.07  45.08    None  None   None       |
|    Mac.    : 2385   0      0.00    115.60  12.48    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.807: 1577   |   5:    59.033 -  70.840:   71        |
|      1:    11.807 -  23.613:  631   |   6:    70.840 -  82.646:   29        |
|      2:    23.613 -  35.420:  190   |   7:    82.646 -  94.453:   23        |
|      3:    35.420 -  47.226:  168   |   8:    94.453 - 106.259:    8        |
|      4:    47.226 -  59.033:  122   |   9:   106.259 - 118.066:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1750 r_free = 0.2347             target_work(ml) = 5.546         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1748 r_free = 0.2346             target_work(ml) = 5.546         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1748   r_free= 0.2346   ksol= 0.32   Bsol= 65.16   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.55,1.85,0.69,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.545517                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6596 0.99   1469  165 0.1110 0.1630      5.5422      5.7823|
|  2:  4.6596 -  3.7170 0.99   1411  155 0.1134 0.1566      5.7006      6.0215|
|  3:  3.7170 -  3.2526 0.99   1383  150 0.1518 0.2233      5.8138      6.1224|
|  4:  3.2526 -  2.9577 0.98   1373  159 0.1986 0.2420      5.8331      6.0112|
|  5:  2.9577 -  2.7471 0.99   1374  150 0.2057 0.2470      5.7178      5.8516|
|  6:  2.7471 -  2.5860 0.99   1361  160 0.1934 0.3026      5.6174      5.8134|
|  7:  2.5860 -  2.4571 0.98   1347  137 0.2023 0.2644      5.5862      5.8005|
|  8:  2.4571 -  2.3506 0.98   1353  150 0.2147 0.2673      5.5435      5.7577|
|  9:  2.3506 -  2.2604 0.98   1339  152 0.2068 0.2802      5.4714      5.6158|
| 10:  2.2604 -  2.1826 0.99   1353  153 0.2079 0.2504      5.4333      5.6173|
| 11:  2.1826 -  2.1146 0.98   1330  142 0.1886 0.2799      5.3275       5.566|
| 12:  2.1146 -  2.0543 0.97   1336  142 0.1972 0.2707      5.2759      5.5203|
| 13:  2.0543 -  2.0003 0.71    949  121 0.1909 0.2553      5.1679      5.3845|
| 14:  2.0003 -  1.9516 0.18    252   23 0.2113 0.1909      5.1223      5.2106|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9965 -  4.6596  1469   165  0.92  12.42   0.97     0.94      11400.48|
|  2:  4.6596 -  3.7170  1411   155  0.91  13.19   1.04     1.01      16401.34|
|  3:  3.7170 -  3.2526  1383   150  0.87  19.10   1.07     1.06      22868.51|
|  4:  3.2526 -  2.9577  1373   159  0.82  24.09   1.03     0.98      23593.20|
|  5:  2.9577 -  2.7471  1374   150  0.79  27.53   1.03     1.00      20742.20|
|  6:  2.7471 -  2.5860  1361   160  0.79  27.11   1.01     0.94      17886.41|
|  7:  2.5860 -  2.4571  1347   137  0.79  27.46   1.01     0.92      15944.21|
|  8:  2.4571 -  2.3506  1353   150  0.77  28.95   1.04     0.96      15298.05|
|  9:  2.3506 -  2.2604  1339   152  0.79  27.38   1.03     0.96      12531.89|
| 10:  2.2604 -  2.1826  1353   153  0.80  26.17   1.02     0.93      10956.25|
| 11:  2.1826 -  2.1146  1330   142  0.81  25.63   1.02     0.95       9706.17|
| 12:  2.1146 -  2.0543  1336   142  0.80  27.02   1.01     0.97       9303.15|
| 13:  2.0543 -  2.0003   949   121  0.79  27.64   1.01     0.97       7643.58|
| 14:  2.0003 -  1.9516   252    23  0.79  27.32   1.00     0.97       6251.74|
|alpha:            min =        0.92 max =            1.06 mean =         0.97|
|beta:             min =     6251.74 max =        23593.20 mean =     15014.18|
|figures of merit: min =        0.00 max =            1.00 mean =         0.82|
|phase err.(work): min =        0.00 max =           89.94 mean =        23.97|
|phase err.(test): min =        0.00 max =           89.16 mean =        22.74|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1751   r_free= 0.2352   ksol= 0.32   Bsol= 58.27   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.50,0.70,-0.19,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.548609                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1751   r_free= 0.2352   ksol= 0.32   Bsol= 58.27   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.50,0.70,-0.19,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.548609                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6596 0.99   1469  165 0.1136 0.1674       5.569      5.8064|
|  2:  4.6596 -  3.7170 0.99   1411  155 0.1144 0.1569        5.71       6.016|
|  3:  3.7170 -  3.2526 0.99   1383  150 0.1518 0.2231      5.8155      6.1215|
|  4:  3.2526 -  2.9577 0.98   1373  159 0.1986 0.2419      5.8321      6.0091|
|  5:  2.9577 -  2.7471 0.99   1374  150 0.2060 0.2469      5.7178      5.8517|
|  6:  2.7471 -  2.5860 0.99   1361  160 0.1936 0.3019      5.6173      5.8132|
|  7:  2.5860 -  2.4571 0.98   1347  137 0.2021 0.2655      5.5864      5.8016|
|  8:  2.4571 -  2.3506 0.98   1353  150 0.2145 0.2674      5.5436      5.7585|
|  9:  2.3506 -  2.2604 0.98   1339  152 0.2065 0.2799      5.4714      5.6158|
| 10:  2.2604 -  2.1826 0.99   1353  153 0.2081 0.2505      5.4334      5.6174|
| 11:  2.1826 -  2.1146 0.98   1330  142 0.1886 0.2804      5.3272      5.5664|
| 12:  2.1146 -  2.0543 0.97   1336  142 0.1972 0.2711      5.2768      5.5225|
| 13:  2.0543 -  2.0003 0.71    949  121 0.1907 0.2548      5.1677      5.3836|
| 14:  2.0003 -  1.9516 0.18    252   23 0.2117 0.1906      5.1214      5.2075|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9965 -  4.6596  1469   165  0.91  12.76   0.96     0.93      12098.48|
|  2:  4.6596 -  3.7170  1411   155  0.91  13.39   1.03     1.00      16867.02|
|  3:  3.7170 -  3.2526  1383   150  0.87  19.07   1.06     1.05      22890.12|
|  4:  3.2526 -  2.9577  1373   159  0.82  24.00   1.02     0.97      23446.45|
|  5:  2.9577 -  2.7471  1374   150  0.79  27.48   1.02     0.98      20693.73|
|  6:  2.7471 -  2.5860  1361   160  0.79  27.08   0.99     0.93      17863.57|
|  7:  2.5860 -  2.4571  1347   137  0.79  27.46   0.99     0.90      15965.56|
|  8:  2.4571 -  2.3506  1353   150  0.77  28.97   1.02     0.94      15317.66|
|  9:  2.3506 -  2.2604  1339   152  0.79  27.37   1.00     0.94      12549.73|
| 10:  2.2604 -  2.1826  1353   153  0.80  26.15   0.99     0.91      10953.28|
| 11:  2.1826 -  2.1146  1330   142  0.81  25.61   1.00     0.93       9707.43|
| 12:  2.1146 -  2.0543  1336   142  0.80  27.03   0.99     0.95       9320.94|
| 13:  2.0543 -  2.0003   949   121  0.79  27.64   0.98     0.94       7637.98|
| 14:  2.0003 -  1.9516   252    23  0.79  27.31   0.98     0.95       6230.31|
|alpha:            min =        0.90 max =            1.05 mean =         0.95|
|beta:             min =     6230.31 max =        23446.45 mean =     15099.43|
|figures of merit: min =        0.00 max =            1.00 mean =         0.82|
|phase err.(work): min =        0.00 max =           90.00 mean =        24.00|
|phase err.(test): min =        0.00 max =           89.77 mean =        22.74|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.948)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.57    118.64  18.11    None  None   None       |
|    all(noH): 2823   0      0.57    118.64  18.11    None  None   None       |
|    Sol.    : 438    0      3.92    118.64  45.65    None  None   None       |
|    Mac.    : 2385   0      0.57    116.17  13.05    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:     0.574 -  12.380: 1577   |   5:    59.606 -  71.413:   71        |
|      1:    12.380 -  24.187:  631   |   6:    71.413 -  83.220:   29        |
|      2:    24.187 -  35.993:  190   |   7:    83.220 -  95.026:   23        |
|      3:    35.993 -  47.800:  168   |   8:    95.026 - 106.833:    8        |
|      4:    47.800 -  59.606:  122   |   9:   106.833 - 118.639:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 358         
Filter by distance & map next to the model:
   mapped sites are within: 0.422 - 4.866
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 353 from: 358
   mapped sites are within: 0.705 - 4.866

peak=    8.300 closest distance to " O   HOH Z 256 " =    1.380
peak=    7.602 closest distance to " O   HOH Z 342 " =    1.567
peak=    6.711 closest distance to " O   ARG A  56 " =    1.062
peak=    6.510 closest distance to " CG  GLN A  77 " =    1.370
peak=    6.463 closest distance to " C   TYR A  30 " =    0.855
peak=    6.360 closest distance to " O   HOH Z 426 " =    1.513
peak=    6.353 closest distance to " O   HOH Z 400 " =    1.477
peak=    6.010 closest distance to " O   PHE A  61 " =    1.126
peak=    6.006 closest distance to " O   HOH Z 138 " =    1.491
peak=    5.810 closest distance to " N   VAL A  67 " =    0.931
peak=    5.732 closest distance to " O   SER A  62 " =    1.047
peak=    5.655 closest distance to " NH2 ARG A  66 " =    2.456
peak=    5.637 closest distance to " O   HOH Z 377 " =    1.165
peak=    5.635 closest distance to " O   GLN A  55 " =    1.040
peak=    5.631 closest distance to " OD2 ASP A  65 " =    0.991
peak=    5.548 closest distance to " O   HOH Z  41 " =    0.924
peak=    5.499 closest distance to " O   HOH Z 159 " =    1.301
peak=    5.454 closest distance to " O   HOH Z  46 " =    1.585
peak=    5.363 closest distance to " O   HOH Z 131 " =    1.260
peak=    5.291 closest distance to " NE2 HIS A 115 " =    0.983
peak=    5.244 closest distance to " O   HOH Z 390 " =    0.959
peak=    5.224 closest distance to " CA  ARG A  66 " =    1.439
peak=    5.197 closest distance to " OE1 GLN A 183 " =    0.922
peak=    5.091 closest distance to " CB  SER A  26 " =    0.944
peak=    5.040 closest distance to " CB  SER A  62 " =    1.146
peak=    5.032 closest distance to " CG1 ILE A 234 " =    1.446
peak=    5.020 closest distance to " O   HOH Z 203 " =    1.102
peak=    5.017 closest distance to " CG2 VAL A 230 " =    1.108
peak=    5.013 closest distance to " CG1BVAL A 121 " =    1.631
peak=    5.010 closest distance to " CD  LYS A 289 " =    1.178
peak=    4.970 closest distance to " O   THR A  29 " =    0.853
peak=    4.927 closest distance to " N   ASP A 298 " =    1.031
peak=    4.923 closest distance to " N   GLU A 277 " =    0.775
peak=    4.890 closest distance to " CB  GLN A  73 " =    1.160
peak=    4.872 closest distance to " O   HOH Z 117 " =    1.335
peak=    4.862 closest distance to " CB  ASP A  65 " =    1.089
peak=    4.851 closest distance to " N   PHE A  61 " =    0.775
peak=    4.847 closest distance to " CG  ARG A 138 " =    1.315
peak=    4.769 closest distance to " O   HOH Z 246 " =    1.850
peak=    4.757 closest distance to " CB  GLN A  88 " =    1.457
peak=    4.723 closest distance to " CB ASER A 164 " =    0.779
peak=    4.706 closest distance to " O   HOH Z  37 " =    1.745
peak=    4.670 closest distance to " O   HOH Z 279 " =    1.357
peak=    4.660 closest distance to " CG  LEU A   5 " =    1.548
peak=    4.638 closest distance to " O   HOH Z 199 " =    1.421
peak=    4.631 closest distance to " OD2 ASP A 270 " =    0.851
peak=    4.604 closest distance to " O   HOH Z   4 " =    1.566
peak=    4.544 closest distance to " CB  ARG A 275 " =    1.045
peak=    4.544 closest distance to " O   HOH Z  69 " =    1.477
peak=    4.534 closest distance to " O   HOH Z 221 " =    1.815
peak=    4.498 closest distance to " CG2 VAL A 268 " =    1.044
peak=    4.481 closest distance to " CD  ARG A 269 " =    0.944
peak=    4.456 closest distance to " O   HOH Z 103 " =    0.883
peak=    4.428 closest distance to " CD  GLN A  73 " =    1.307
peak=    4.425 closest distance to " OG  SER A  32 " =    1.119
peak=    4.390 closest distance to " N   ILE A  33 " =    1.116
peak=    4.385 closest distance to " CG2 VAL A  67 " =    0.943
peak=    4.345 closest distance to " CG1 ILE A 120 " =    1.272
peak=    4.339 closest distance to " O   GLU A   2 " =    0.980
peak=    4.328 closest distance to " CB  VAL A  67 " =    1.000
peak=    4.316 closest distance to " CB  VAL A 296 " =    1.218
peak=    4.314 closest distance to " O   HOH Z 278 " =    1.645
peak=    4.310 closest distance to " C   PRO A  54 " =    0.916
peak=    4.304 closest distance to " CB  ALA A 244 " =    1.217
peak=    4.289 closest distance to " OD1 ASN A  60 " =    1.141
peak=    4.289 closest distance to " CA  ILE A 120 " =    1.245
peak=    4.279 closest distance to " O   ASP A 298 " =    0.895
peak=    4.266 closest distance to " CG1 VAL A 153 " =    1.422
peak=    4.263 closest distance to " NE  ARG A 138 " =    1.358
peak=    4.263 closest distance to " CA  GLY A 196 " =    1.072
peak=    4.260 closest distance to " O   HOH Z 343 " =    1.506
peak=    4.248 closest distance to " O   HOH Z 192 " =    2.557
peak=    4.247 closest distance to " OE2 GLU A  37 " =    1.026
peak=    4.245 closest distance to " O   HOH Z 209 " =    1.077
peak=    4.237 closest distance to " O   HOH Z 422 " =    1.407
peak=    4.231 closest distance to " N   VAL A 121 " =    0.888
peak=    4.224 closest distance to " CB  ASN A 285 " =    1.025
peak=    4.209 closest distance to " O   HOH Z  54 " =    1.183
peak=    4.203 closest distance to " O   HOH Z 352 " =    1.551
peak=    4.173 closest distance to " O   HOH Z  20 " =    2.169
peak=    4.147 closest distance to " O   HOH Z 402 " =    1.739
peak=    4.132 closest distance to " O   HOH Z 135 " =    1.898
peak=    4.130 closest distance to " NH2 ARG A  56 " =    2.042
peak=    4.108 closest distance to " CB  GLN A  58 " =    0.961
peak=    4.082 closest distance to " CD ALYS A 290 " =    1.071
peak=    4.016 closest distance to " CB  PHE A  61 " =    1.063
peak=    4.011 closest distance to " CB  SER A  63 " =    1.300
peak=    4.007 closest distance to " O   HOH Z  97 " =    1.878
peak=    3.987 closest distance to " OE1 GLN A  11 " =    1.941
peak=    3.957 closest distance to " O   HOH Z 271 " =    2.056
peak=    3.956 closest distance to " O   HOH Z 182 " =    1.326
peak=    3.956 closest distance to " CG AARG A 275 " =    1.164
peak=    3.946 closest distance to " CA  ALA A 295 " =    1.007
peak=    3.929 closest distance to " CD1 PHE A  61 " =    1.081
peak=    3.927 closest distance to " CA  ALA A  21 " =    1.697
peak=    3.924 closest distance to " OG  SER A  62 " =    3.759
peak=    3.912 closest distance to " CA  GLU A 152 " =    1.107
peak=    3.907 closest distance to " CB  ILE A 263 " =    0.927
peak=    3.906 closest distance to " N   GLY A 111 " =    1.381
peak=    3.901 closest distance to " OE1 GLN A  77 " =    1.145
peak=    3.886 closest distance to " O   HOH Z  83 " =    0.914
peak=    3.883 closest distance to " O   HOH Z  19 " =    1.650
peak=    3.880 closest distance to " O   HOH Z 411 " =    2.965
peak=    3.870 closest distance to " O   HOH Z 124 " =    1.890
peak=    3.852 closest distance to " O   HOH Z 156 " =    3.022
peak=    3.846 closest distance to " CB  PRO A 198 " =    1.189
peak=    3.834 closest distance to " ND1 HIS A 207 " =    0.977
peak=    3.827 closest distance to " N   ASN A  39 " =    1.363
peak=    3.817 closest distance to " CG  PHE A 218 " =    1.211
peak=    3.810 closest distance to " CB  VAL A 230 " =    1.382
peak=    3.809 closest distance to " OD1 ASP A 238 " =    1.027
peak=    3.809 closest distance to " O   HOH Z 411 " =    1.699
peak=    3.799 closest distance to " O   HOH Z 211 " =    1.753
peak=    3.796 closest distance to " CD1 TRP A 274 " =    1.112
peak=    3.794 closest distance to " NE2 GLN A  89 " =    1.142
peak=    3.792 closest distance to " CA  LEU A 282 " =    1.130
peak=    3.790 closest distance to " CD  LYS A 166 " =    1.879
peak=    3.784 closest distance to " O   HOH Z 417 " =    1.353
peak=    3.777 closest distance to " O   THR A 251 " =    1.475
peak=    3.773 closest distance to " O   HOH Z 250 " =    1.093
peak=    3.769 closest distance to " O   HOH Z  22 " =    1.491
peak=    3.769 closest distance to " O   HOH Z  80 " =    2.598
peak=    3.768 closest distance to " NE2 GLN A  88 " =    1.025
peak=    3.754 closest distance to " CB  MET A  47 " =    1.074
peak=    3.751 closest distance to " CE1 TYR A 116 " =    0.998
peak=    3.739 closest distance to " ND2 ASN A  69 " =    1.125
peak=    3.738 closest distance to " CB BVAL A  41 " =    1.211
peak=    3.737 closest distance to " OD1 ASN A 301 " =    1.136
peak=    3.730 closest distance to " O   HOH Z   1 " =    2.693
peak=    3.724 closest distance to " CB  LYS A  76 " =    1.232
peak=    3.724 closest distance to " O   HOH Z  49 " =    1.674
peak=    3.712 closest distance to " NH1 ARG A 138 " =    0.962
peak=    3.710 closest distance to " O  BHOH Z  74 " =    1.321
peak=    3.708 closest distance to " O   HOH Z  61 " =    1.330
peak=    3.703 closest distance to " O   HOH Z 295 " =    1.389
peak=    3.703 closest distance to " CG  PRO A  54 " =    1.293
peak=    3.694 closest distance to " CA  ARG A  36 " =    1.134
peak=    3.689 closest distance to " OG1 THR A  31 " =    0.939
peak=    3.678 closest distance to " CB  TYR A  30 " =    1.375
peak=    3.676 closest distance to " O   HOH Z   9 " =    2.407
peak=    3.671 closest distance to " O   ALA A  34 " =    1.356
peak=    3.664 closest distance to " CG2 THR A   4 " =    1.562
peak=    3.657 closest distance to " O   HOH Z 324 " =    1.784
peak=    3.651 closest distance to " CA  GLY A 302 " =    2.235
peak=    3.650 closest distance to " O   HOH Z 359 " =    2.916
peak=    3.646 closest distance to " O   GLY A  57 " =    1.057
peak=    3.644 closest distance to " O   HOH Z 272 " =    2.080
peak=    3.642 closest distance to " O   HOH Z 427 " =    3.933
peak=    3.628 closest distance to " O   LYS A 289 " =    1.045
peak=    3.628 closest distance to " O   HOH Z 186 " =    2.433
peak=    3.619 closest distance to " CG  GLU A 277 " =    3.037
peak=    3.616 closest distance to " CB  TYR A 247 " =    1.025
peak=    3.610 closest distance to " O   HOH Z 403 " =    1.383
peak=    3.608 closest distance to " CG  GLN A 183 " =    1.196
peak=    3.607 closest distance to " O   HOH Z  98 " =    1.946
peak=    3.606 closest distance to " ND1 HIS A  81 " =    1.585
peak=    3.604 closest distance to " CB  ALA A  34 " =    1.310
peak=    3.604 closest distance to " O   HOH Z 394 " =    2.061
peak=    3.604 closest distance to " O   HOH Z 272 " =    1.708
peak=    3.602 closest distance to " CB  ALA A 114 " =    0.814
peak=    3.594 closest distance to " CB  LEU A 255 " =    1.259
peak=    3.589 closest distance to " O   HOH Z 174 " =    1.547
peak=    3.587 closest distance to " NH2AARG A 102 " =    1.012
peak=    3.585 closest distance to " O   HOH Z 270 " =    2.116
peak=    3.585 closest distance to " O   HOH Z  62 " =    2.190
peak=    3.582 closest distance to " CB  ASN A 187 " =    1.242
peak=    3.576 closest distance to " NE2 GLN A  58 " =    3.913
peak=    3.576 closest distance to " OD1 ASN A  69 " =    2.234
peak=    3.574 closest distance to " O   HOH Z  63 " =    2.253
peak=    3.573 closest distance to " O   GLY A  91 " =    1.616
peak=    3.572 closest distance to " CG  ARG A  24 " =    1.108
peak=    3.564 closest distance to " OE1 GLU A   2 " =    1.235
peak=    3.563 closest distance to " OD1 ASP A 298 " =    0.873
peak=    3.559 closest distance to " C   VAL A 121 " =    0.887
peak=    3.558 closest distance to " N   GLY A 302 " =    0.873
peak=    3.558 closest distance to " O   HOH Z 331 " =    1.367
peak=    3.556 closest distance to " OD1 ASP A 162 " =    1.253
peak=    3.548 closest distance to " CB  TRP A 266 " =    0.954
peak=    3.545 closest distance to " O   HOH Z 149 " =    1.968
peak=    3.533 closest distance to " NH1BARG A 275 " =    1.008
peak=    3.532 closest distance to " O   HOH Z 421 " =    1.318
peak=    3.529 closest distance to " C   ALA A 299 " =    0.834
peak=    3.529 closest distance to " O   HOH Z 146 " =    1.860
peak=    3.529 closest distance to " N   TRP A 177 " =    1.562
peak=    3.524 closest distance to " CB  GLN A 183 " =    1.332
peak=    3.521 closest distance to " NH1AARG A 145 " =    1.155
peak=    3.517 closest distance to " CG  MET A 185 " =    1.346
peak=    3.517 closest distance to " NE2 GLN A 240 " =    1.180
peak=    3.515 closest distance to " CB  GLU A   2 " =    1.314
peak=    3.511 closest distance to " CD1 LEU A 300 " =    1.087
peak=    3.500 closest distance to " O   HOH Z 194 " =    2.123
peak=    3.495 closest distance to " O   HOH Z 368 " =    1.447
peak=    3.495 closest distance to " CB  SER A 276 " =    0.705
peak=    3.494 closest distance to " CG1 VAL A 296 " =    1.172
peak=    3.493 closest distance to " O   HOH Z 128 " =    1.942
peak=    3.493 closest distance to " N   TYR A 169 " =    1.534
peak=    3.492 closest distance to " O   ILE A 151 " =    1.472
peak=    3.491 closest distance to " CA  LEU A   5 " =    1.106
peak=    3.490 closest distance to " CG2 VAL A  78 " =    0.926
peak=    3.489 closest distance to " O   HOH Z 120 " =    1.249
peak=    3.487 closest distance to " CA  ALA A 165 " =    1.540
peak=    3.483 closest distance to " O   HOH Z  22 " =    2.808
peak=    3.481 closest distance to " O   HOH Z 339 " =    1.317
peak=    3.481 closest distance to " O   HOH Z  11 " =    1.552
peak=    3.474 closest distance to " CD  LYS A  76 " =    1.468
peak=    3.474 closest distance to " NH2BARG A 145 " =    1.830
peak=    3.467 closest distance to " C   PRO A 163 " =    1.686
peak=    3.463 closest distance to " O   HOH Z 117 " =    2.117
peak=    3.454 closest distance to " O   HOH Z   3 " =    1.483
peak=    3.454 closest distance to " N   SER A   3 " =    1.259
peak=    3.454 closest distance to " N   GLU A  44 " =    1.444
peak=    3.453 closest distance to " O   HOH Z 195 " =    1.874
peak=    3.453 closest distance to " OD1 ASP A 272 " =    1.055
peak=    3.452 closest distance to " CG1 VAL A 268 " =    1.180
peak=    3.451 closest distance to " O   HOH Z 126 " =    2.345
peak=    3.448 closest distance to " CB  GLU A 236 " =    1.172
peak=    3.443 closest distance to " OG  SER A   3 " =    1.161
peak=    3.440 closest distance to " C   GLY A  35 " =    1.493
peak=    3.437 closest distance to " O   HOH Z 374 " =    1.126
peak=    3.434 closest distance to " CZ2 TRP A 179 " =    1.538
peak=    3.434 closest distance to " O   HOH Z 363 " =    1.502
peak=    3.424 closest distance to " CA  ALA A   9 " =    1.405
peak=    3.421 closest distance to " O   HOH Z 217 " =    2.030
peak=    3.419 closest distance to " OG  SER A 271 " =    2.391
peak=    3.419 closest distance to " O   SER A 164 " =    1.161
peak=    3.414 closest distance to " CD  LYS A 119 " =    1.328
peak=    3.413 closest distance to " CD2 TYR A  68 " =    0.990
peak=    3.412 closest distance to " O   HOH Z 291 " =    1.331
peak=    3.410 closest distance to " NE2 GLN A  58 " =    2.866
peak=    3.403 closest distance to " O   HOH Z 189 " =    2.371
peak=    3.402 closest distance to " O   HOH Z 320 " =    1.550
peak=    3.397 closest distance to " O   HOH Z 329 " =    2.042
peak=    3.392 closest distance to " CB  ASN A 217 " =    0.979
peak=    3.390 closest distance to " CA  LEU A 143 " =    1.242
peak=    3.389 closest distance to " O   HOH Z 316 " =    2.445
peak=    3.389 closest distance to " NH1 ARG A  36 " =    1.270
peak=    3.388 closest distance to " OE2 GLU A 236 " =    1.331
peak=    3.383 closest distance to " O   HOH Z 102 " =    1.376
peak=    3.380 closest distance to " NH1 ARG A 269 " =    1.028
peak=    3.378 closest distance to " O   HOH Z 137 " =    0.970
peak=    3.377 closest distance to " O   HOH Z  43 " =    2.375
peak=    3.374 closest distance to " O   HOH Z 377 " =    2.062
peak=    3.371 closest distance to " O   HOH Z 431 " =    2.033
peak=    3.364 closest distance to " CB  GLN A  58 " =    1.599
peak=    3.362 closest distance to " O   HOH Z 146 " =    1.491
peak=    3.362 closest distance to " O   HOH Z 152 " =    1.682
peak=    3.361 closest distance to " CG2 THR A 246 " =    1.961
peak=    3.360 closest distance to " O   HOH Z  47 " =    2.007
peak=    3.357 closest distance to " CB  SER A 258 " =    1.280
peak=    3.350 closest distance to " O   HOH Z 240 " =    1.967
peak=    3.349 closest distance to " O   HOH Z 409 " =    2.396
peak=    3.346 closest distance to " CB  ASP A 140 " =    0.919
peak=    3.339 closest distance to " OH  TYR A 116 " =    1.093
peak=    3.337 closest distance to " O   HOH Z 119 " =    2.210
peak=    3.328 closest distance to " CD  ARG A  66 " =    1.434
peak=    3.325 closest distance to " O   HOH Z 337 " =    2.182
peak=    3.312 closest distance to " N   ALA A 100 " =    0.735
peak=    3.310 closest distance to " O   ARG A  66 " =    1.323
peak=    3.300 closest distance to " O   HOH Z 147 " =    1.733
peak=    3.295 closest distance to " O   HOH Z 133 " =    1.465
peak=    3.293 closest distance to " NZ  LYS A  76 " =    1.085
peak=    3.288 closest distance to " O   HOH Z 263 " =    1.508
peak=    3.288 closest distance to " O   HOH Z 404 " =    1.649
peak=    3.287 closest distance to " CA  GLY A   6 " =    1.126
peak=    3.285 closest distance to " CG  GLU A 236 " =    0.849
peak=    3.283 closest distance to " CB  SER A  63 " =    3.954
peak=    3.283 closest distance to " CA  ALA A  19 " =    0.910
peak=    3.282 closest distance to " O   HOH Z  47 " =    2.489
peak=    3.278 closest distance to " N   THR A 264 " =    1.409
peak=    3.278 closest distance to " O   HOH Z 214 " =    2.018
peak=    3.277 closest distance to " CD  ARG A 159 " =    0.864
peak=    3.273 closest distance to " O   HOH Z  53 " =    1.402
peak=    3.268 closest distance to " O   HOH Z 193 " =    2.054
peak=    3.265 closest distance to " N   THR A  29 " =    0.805
peak=    3.264 closest distance to " O   HOH Z 174 " =    1.956
peak=    3.262 closest distance to " CA  TRP A  70 " =    0.874
peak=    3.255 closest distance to " O   HOH Z 303 " =    2.092
peak=    3.254 closest distance to " CZ3 TRP A 274 " =    4.866
peak=    3.254 closest distance to " O   ASN A 301 " =    2.861
peak=    3.248 closest distance to " O   HOH Z 116 " =    3.856
peak=    3.248 closest distance to " CA  GLY A 147 " =    0.807
peak=    3.245 closest distance to " O   HOH Z 139 " =    4.526
peak=    3.243 closest distance to " OD2 ASP A 298 " =    2.078
peak=    3.238 closest distance to " O   HOH Z 234 " =    3.427
peak=    3.237 closest distance to " CB  TRP A 179 " =    1.744
peak=    3.237 closest distance to " O   HOH Z 227 " =    2.104
peak=    3.233 closest distance to " O   HOH Z 205 " =    1.226
peak=    3.228 closest distance to " O   HOH Z 102 " =    1.257
peak=    3.223 closest distance to " CG  PRO A 280 " =    1.049
peak=    3.222 closest distance to " O   HOH Z 343 " =    1.710
peak=    3.218 closest distance to " CA  TYR A 116 " =    2.077
peak=    3.218 closest distance to " O   PRO A  54 " =    0.914
peak=    3.212 closest distance to " NE2 HIS A  86 " =    1.174
peak=    3.212 closest distance to " OD2 ASP A  50 " =    1.195
peak=    3.206 closest distance to " O   HOH Z 425 " =    1.561
peak=    3.200 closest distance to " CA  LYS A 117 " =    1.378
peak=    3.196 closest distance to " O   HOH Z  66 " =    2.202
peak=    3.195 closest distance to " O   HOH Z 258 " =    1.749
peak=    3.193 closest distance to " O   HOH Z 130 " =    1.955
peak=    3.192 closest distance to " N   TYR A 116 " =    0.856
peak=    3.190 closest distance to " OD2 ASP A 286 " =    2.839
peak=    3.188 closest distance to " O   HOH Z  92 " =    1.398
peak=    3.183 closest distance to " NH2AARG A 145 " =    1.004
peak=    3.182 closest distance to " O   HOH Z 379 " =    2.565
peak=    3.182 closest distance to " CB  ARG A 219 " =    1.293
peak=    3.178 closest distance to " CG2 THR A 251 " =    1.324
peak=    3.177 closest distance to " NE  ARG A  36 " =    1.234
peak=    3.174 closest distance to " OG  SER A 245 " =    1.543
peak=    3.173 closest distance to " O   HOH Z  14 " =    2.135
peak=    3.169 closest distance to " OD2 ASP A 298 " =    1.190
peak=    3.169 closest distance to " O   HOH Z 356 " =    2.014
peak=    3.167 closest distance to " O   HOH Z 401 " =    1.394
peak=    3.166 closest distance to " CB  VAL A 265 " =    1.436
peak=    3.164 closest distance to " O   HOH Z 250 " =    1.638
peak=    3.164 closest distance to " N   ASN A  74 " =    1.024
peak=    3.163 closest distance to " NE2 GLN A  88 " =    0.980
peak=    3.162 closest distance to " O   HOH Z  68 " =    1.920
peak=    3.162 closest distance to " CG2 ILE A 234 " =    1.134
peak=    3.157 closest distance to " CD  GLU A  44 " =    1.176
peak=    3.155 closest distance to " SD  MET A 185 " =    1.056
peak=    3.154 closest distance to " CG1 ILE A 263 " =    1.608
peak=    3.154 closest distance to " CB  ALA A   1 " =    1.527
peak=    3.152 closest distance to " O   ASP A  65 " =    0.887
peak=    3.150 closest distance to " CE  MET A  93 " =    1.444
peak=    3.149 closest distance to " CB  SER A 141 " =    1.357
peak=    3.148 closest distance to " CB  ASN A  69 " =    0.858
peak=    3.143 closest distance to " O   HOH Z 172 " =    2.243
peak=    3.143 closest distance to " NE1 TRP A  92 " =    1.663
peak=    3.140 closest distance to " CG1BVAL A  72 " =    1.778
peak=    3.134 closest distance to " O   HOH Z 180 " =    1.157
peak=    3.133 closest distance to " O   HOH Z 158 " =    1.499
peak=    3.127 closest distance to " N   THR A 178 " =    1.178
peak=    3.125 closest distance to " CA  ILE A 263 " =    1.049
peak=    3.124 closest distance to " CA  LYS A  48 " =    1.470
peak=    3.123 closest distance to " CH2 TRP A 150 " =    1.037
peak=    3.120 closest distance to " CA  GLU A  37 " =    1.248
peak=    3.117 closest distance to " O   HOH Z  88 " =    1.867
peak=    3.115 closest distance to " CB  LEU A 281 " =    0.841
peak=    3.109 closest distance to " ND2 ASN A 284 " =    1.414
peak=    3.101 closest distance to " NH2 ARG A  79 " =    1.280
peak=    3.085 closest distance to " O   HOH Z 272 " =    1.491
peak=    3.081 closest distance to " N   TYR A 247 " =    1.231
peak=    3.079 closest distance to " O   HOH Z 303 " =    1.759
peak=    3.079 closest distance to " CA  THR A 246 " =    1.056
peak=    3.072 closest distance to " OG1 THR A 294 " =    2.553
peak=    3.069 closest distance to " O   HOH Z  52 " =    1.362
peak=    3.066 closest distance to " CB  ASP A 132 " =    3.945
peak=    3.056 closest distance to " O   ASP A 149 " =    1.782
peak=    3.053 closest distance to " O   HOH Z  89 " =    3.648
peak=    3.049 closest distance to " CB  TRP A  85 " =    1.224
peak=    3.047 closest distance to " O   HOH Z  61 " =    1.507
peak=    3.044 closest distance to " O   HOH Z  44 " =    2.133
peak=    3.012 closest distance to " O   HOH Z 102 " =    0.833

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 245         
Filter by distance & map next to the model:
   mapped sites are within: 0.528 - 5.048
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 237 from: 245
   mapped sites are within: 0.720 - 5.048

peak=   -4.766 closest distance to " NH2 ARG A  66 " =    1.321
peak=   -4.764 closest distance to " O   PRO A  54 " =    1.101
peak=   -4.759 closest distance to " N   ARG A 275 " =    0.958
peak=   -4.604 closest distance to " O   HOH Z 380 " =    4.126
peak=   -4.515 closest distance to " C   GLN A  55 " =    0.869
peak=   -4.503 closest distance to " CG2 VAL A 230 " =    1.035
peak=   -4.407 closest distance to " O   HOH Z 151 " =    1.291
peak=   -4.386 closest distance to " O   VAL A 121 " =    1.092
peak=   -4.371 closest distance to " O   THR A  29 " =    0.989
peak=   -4.214 closest distance to " O   HOH Z 292 " =    4.590
peak=   -4.199 closest distance to " CA  SER A 164 " =    1.361
peak=   -4.162 closest distance to " CB  GLN A  55 " =    1.578
peak=   -4.138 closest distance to " N   PHE A  61 " =    0.907
peak=   -4.130 closest distance to " O   HOH Z 158 " =    1.799
peak=   -4.118 closest distance to " O   HOH Z 422 " =    2.337
peak=   -4.116 closest distance to " CB  GLN A  73 " =    1.161
peak=   -4.080 closest distance to " C   LEU A   5 " =    1.246
peak=   -4.068 closest distance to " OG  SER A  32 " =    1.271
peak=   -4.060 closest distance to " O   HOH Z  52 " =    2.210
peak=   -4.025 closest distance to " O   ALA A   1 " =    2.259
peak=   -4.019 closest distance to " N   LEU A  25 " =    1.327
peak=   -3.994 closest distance to " CA  SER A   3 " =    1.225
peak=   -3.984 closest distance to " O   ARG A  56 " =    1.240
peak=   -3.964 closest distance to " OG  SER A  63 " =    1.353
peak=   -3.957 closest distance to " C   ALA A 299 " =    0.885
peak=   -3.949 closest distance to " O   HOH Z 401 " =    1.310
peak=   -3.936 closest distance to " N   ALA A 114 " =    1.074
peak=   -3.902 closest distance to " NH2 ARG A  36 " =    1.228
peak=   -3.892 closest distance to " CB  TRP A 150 " =    1.622
peak=   -3.890 closest distance to " CG1AVAL A  41 " =    2.365
peak=   -3.888 closest distance to " N   ASP A  65 " =    1.163
peak=   -3.863 closest distance to " O   ASP A  65 " =    0.770
peak=   -3.862 closest distance to " CD2 PHE A  61 " =    2.069
peak=   -3.861 closest distance to " O   HOH Z 316 " =    2.208
peak=   -3.837 closest distance to " CB  SER A  62 " =    1.120
peak=   -3.831 closest distance to " CD2 HIS A 115 " =    1.184
peak=   -3.831 closest distance to " OD1 ASN A 301 " =    0.792
peak=   -3.827 closest distance to " NH2BARG A 145 " =    1.650
peak=   -3.825 closest distance to " CG AARG A 102 " =    1.895
peak=   -3.819 closest distance to " CD  GLN A  77 " =    0.738
peak=   -3.806 closest distance to " N   GLY A  75 " =    1.305
peak=   -3.798 closest distance to " N   VAL A  67 " =    1.173
peak=   -3.780 closest distance to " O   VAL A  67 " =    2.938
peak=   -3.779 closest distance to " C   THR A 264 " =    1.524
peak=   -3.773 closest distance to " O   HOH Z 159 " =    1.505
peak=   -3.765 closest distance to " O   ALA A  34 " =    1.898
peak=   -3.756 closest distance to " O   HOH Z 335 " =    1.121
peak=   -3.753 closest distance to " C   TYR A  30 " =    0.849
peak=   -3.733 closest distance to " OD2 ASP A 171 " =    1.669
peak=   -3.728 closest distance to " N   GLU A   2 " =    1.302
peak=   -3.722 closest distance to " CD2 LEU A 237 " =    2.674
peak=   -3.691 closest distance to " CB  GLN A  58 " =    1.164
peak=   -3.679 closest distance to " OG  SER A   3 " =    1.712
peak=   -3.672 closest distance to " O   THR A  31 " =    1.674
peak=   -3.666 closest distance to " O   HOH Z 377 " =    1.701
peak=   -3.664 closest distance to " O   HOH Z 180 " =    1.110
peak=   -3.663 closest distance to " O   HOH Z 414 " =    1.219
peak=   -3.658 closest distance to " OG1 THR A  82 " =    1.990
peak=   -3.658 closest distance to " O   HOH Z 314 " =    2.364
peak=   -3.657 closest distance to " O   HOH Z 138 " =    1.311
peak=   -3.656 closest distance to " NE2 GLN A  88 " =    1.044
peak=   -3.626 closest distance to " O   HOH Z 295 " =    0.935
peak=   -3.621 closest distance to " O   HOH Z  50 " =    1.637
peak=   -3.615 closest distance to " CG1AVAL A 121 " =    1.106
peak=   -3.614 closest distance to " CG  PHE A 130 " =    1.868
peak=   -3.607 closest distance to " CA  VAL A 197 " =    1.024
peak=   -3.605 closest distance to " CG  GLU A   2 " =    1.128
peak=   -3.599 closest distance to " O   HOH Z 318 " =    1.223
peak=   -3.593 closest distance to " O   SER A  62 " =    0.726
peak=   -3.592 closest distance to " CB  ALA A 100 " =    2.188
peak=   -3.591 closest distance to " O   TRP A 150 " =    0.954
peak=   -3.587 closest distance to " O   PHE A  61 " =    0.835
peak=   -3.581 closest distance to " C   SER A 271 " =    1.234
peak=   -3.581 closest distance to " O   HOH Z 130 " =    2.160
peak=   -3.573 closest distance to " CE2 TRP A  85 " =    1.081
peak=   -3.569 closest distance to " C   ASN A 285 " =    2.424
peak=   -3.564 closest distance to " CD  ARG A 269 " =    2.576
peak=   -3.561 closest distance to " O   HOH Z 221 " =    1.218
peak=   -3.558 closest distance to " O   HOH Z 340 " =    1.024
peak=   -3.553 closest distance to " O   HOH Z 198 " =    1.506
peak=   -3.552 closest distance to " OG ASER A 134 " =    1.052
peak=   -3.547 closest distance to " CG2 ILE A  49 " =    2.684
peak=   -3.545 closest distance to " O   GLU A  44 " =    1.721
peak=   -3.541 closest distance to " N   THR A 235 " =    1.196
peak=   -3.540 closest distance to " O   HOH Z 137 " =    1.749
peak=   -3.539 closest distance to " CG2 THR A 251 " =    1.405
peak=   -3.528 closest distance to " C   THR A  31 " =    1.271
peak=   -3.527 closest distance to " O   HOH Z 410 " =    2.393
peak=   -3.522 closest distance to " CD2 PHE A  61 " =    1.230
peak=   -3.519 closest distance to " O   HOH Z 219 " =    5.048
peak=   -3.515 closest distance to " CE3 TRP A  70 " =    1.061
peak=   -3.515 closest distance to " O   HOH Z 256 " =    1.706
peak=   -3.508 closest distance to " CA  ASN A 110 " =    1.154
peak=   -3.507 closest distance to " O   HOH Z  50 " =    1.283
peak=   -3.496 closest distance to " SD  MET A  93 " =    1.999
peak=   -3.490 closest distance to " O   HOH Z 166 " =    1.541
peak=   -3.487 closest distance to " O   HOH Z 378 " =    2.006
peak=   -3.484 closest distance to " O   HOH Z 274 " =    2.717
peak=   -3.480 closest distance to " CB  SER A 206 " =    1.774
peak=   -3.480 closest distance to " O   HOH Z  43 " =    1.862
peak=   -3.477 closest distance to " OD2 ASP A  50 " =    2.106
peak=   -3.475 closest distance to " O   HOH Z   1 " =    1.189
peak=   -3.475 closest distance to " CB  ALA A  64 " =    1.976
peak=   -3.468 closest distance to " O   HOH Z 186 " =    1.176
peak=   -3.465 closest distance to " O   ILE A 106 " =    2.156
peak=   -3.465 closest distance to " O   HOH Z  48 " =    4.004
peak=   -3.463 closest distance to " O   HOH Z 139 " =    3.684
peak=   -3.461 closest distance to " CG  GLU A  53 " =    1.737
peak=   -3.461 closest distance to " CB  ALA A 227 " =    2.524
peak=   -3.460 closest distance to " O   HOH Z 423 " =    2.777
peak=   -3.460 closest distance to " O   TYR A  30 " =    0.776
peak=   -3.449 closest distance to " N   GLN A  58 " =    1.628
peak=   -3.447 closest distance to " O   HOH Z  92 " =    1.362
peak=   -3.446 closest distance to " O   SER A  62 " =    1.499
peak=   -3.442 closest distance to " CD  GLU A 236 " =    1.091
peak=   -3.426 closest distance to " OD1 ASP A 298 " =    0.860
peak=   -3.426 closest distance to " CG  PRO A 163 " =    1.342
peak=   -3.422 closest distance to " O   HOH Z  18 " =    1.454
peak=   -3.416 closest distance to " O   HOH Z  66 " =    1.995
peak=   -3.413 closest distance to " O   HOH Z 281 " =    2.604
peak=   -3.412 closest distance to " OG1 THR A 294 " =    2.837
peak=   -3.406 closest distance to " OD2 ASP A  65 " =    1.641
peak=   -3.405 closest distance to " NE2 GLN A  88 " =    1.018
peak=   -3.404 closest distance to " CB  ALA A 161 " =    2.507
peak=   -3.399 closest distance to " O   HOH Z 150 " =    2.612
peak=   -3.399 closest distance to " OE2 GLU A  37 " =    0.829
peak=   -3.398 closest distance to " CB  THR A 157 " =    2.289
peak=   -3.398 closest distance to " C   LEU A 101 " =    1.093
peak=   -3.398 closest distance to " CD1 PHE A  59 " =    1.690
peak=   -3.397 closest distance to " CG2 THR A   4 " =    2.427
peak=   -3.391 closest distance to " CD2 LEU A 237 " =    2.682
peak=   -3.381 closest distance to " OH  TYR A  68 " =    1.417
peak=   -3.381 closest distance to " O   HOH Z  53 " =    1.904
peak=   -3.381 closest distance to " O   HOH Z 231 " =    1.370
peak=   -3.375 closest distance to " O   HOH Z 329 " =    1.910
peak=   -3.373 closest distance to " O   HOH Z 435 " =    2.524
peak=   -3.368 closest distance to " O   LYS A 289 " =    3.021
peak=   -3.367 closest distance to " O   GLY A 118 " =    1.954
peak=   -3.367 closest distance to " OG ASER A 258 " =    0.963
peak=   -3.358 closest distance to " O   HOH Z 417 " =    1.245
peak=   -3.350 closest distance to " CG  PRO A 243 " =    1.397
peak=   -3.350 closest distance to " O   PRO A 198 " =    1.302
peak=   -3.344 closest distance to " O   HOH Z 159 " =    1.681
peak=   -3.344 closest distance to " O   HOH Z 175 " =    5.034
peak=   -3.343 closest distance to " CG  ASN A 284 " =    1.799
peak=   -3.341 closest distance to " N   THR A  31 " =    1.079
peak=   -3.329 closest distance to " CD1 LEU A   5 " =    1.226
peak=   -3.325 closest distance to " CD  LYS A 119 " =    1.210
peak=   -3.324 closest distance to " CB  SER A  26 " =    1.179
peak=   -3.319 closest distance to " CG1 VAL A 296 " =    1.163
peak=   -3.314 closest distance to " O   HOH Z 342 " =    1.421
peak=   -3.311 closest distance to " O   HOH Z 291 " =    1.042
peak=   -3.310 closest distance to " N   SER A   3 " =    2.485
peak=   -3.309 closest distance to " N   ILE A 120 " =    1.886
peak=   -3.306 closest distance to " CA  THR A   4 " =    1.389
peak=   -3.304 closest distance to " CA  ASN A 127 " =    1.005
peak=   -3.303 closest distance to " O   HOH Z 297 " =    1.128
peak=   -3.302 closest distance to " O   HOH Z 309 " =    0.897
peak=   -3.302 closest distance to " O   HOH Z 259 " =    0.720
peak=   -3.300 closest distance to " N   PRO A 163 " =    0.978
peak=   -3.293 closest distance to " O   HOH Z 210 " =    0.723
peak=   -3.291 closest distance to " O   ILE A 120 " =    1.266
peak=   -3.290 closest distance to " CA  GLY A 203 " =    2.566
peak=   -3.287 closest distance to " O   HOH Z  87 " =    2.008
peak=   -3.286 closest distance to " CG1 VAL A  67 " =    2.451
peak=   -3.285 closest distance to " O   GLY A  80 " =    1.162
peak=   -3.279 closest distance to " O   HOH Z 212 " =    1.925
peak=   -3.279 closest distance to " SG  CYS A 260 " =    2.562
peak=   -3.279 closest distance to " NE2 GLN A  58 " =    2.544
peak=   -3.279 closest distance to " O   HOH Z  53 " =    1.284
peak=   -3.271 closest distance to " O   ASP A 298 " =    1.385
peak=   -3.270 closest distance to " OD1 ASP A 107 " =    1.628
peak=   -3.268 closest distance to " O   PHE A  38 " =    1.376
peak=   -3.261 closest distance to " OE2 GLU A  53 " =    1.110
peak=   -3.255 closest distance to " CA  ALA A 137 " =    2.664
peak=   -3.252 closest distance to " O   HOH Z 421 " =    3.078
peak=   -3.250 closest distance to " CD2 TYR A 293 " =    1.619
peak=   -3.247 closest distance to " O   LYS A 289 " =    0.832
peak=   -3.236 closest distance to " O   HOH Z 134 " =    2.170
peak=   -3.230 closest distance to " O   HOH Z  37 " =    1.365
peak=   -3.226 closest distance to " O   SER A  32 " =    0.925
peak=   -3.225 closest distance to " O  BHOH Z  74 " =    1.089
peak=   -3.224 closest distance to " CB  SER A  62 " =    2.261
peak=   -3.224 closest distance to " O   HOH Z  85 " =    1.988
peak=   -3.222 closest distance to " OD2 ASP A 132 " =    1.612
peak=   -3.221 closest distance to " CD  ARG A 138 " =    1.206
peak=   -3.220 closest distance to " CB  ASP A 149 " =    2.258
peak=   -3.217 closest distance to " O   TYR A 116 " =    0.882
peak=   -3.214 closest distance to " N   PHE A  59 " =    1.109
peak=   -3.210 closest distance to " N   GLY A 241 " =    2.147
peak=   -3.209 closest distance to " OD2 ASP A 270 " =    1.197
peak=   -3.209 closest distance to " O   ARG A 269 " =    1.957
peak=   -3.207 closest distance to " CG  MET A  40 " =    1.883
peak=   -3.199 closest distance to " O   SER A  32 " =    1.133
peak=   -3.194 closest distance to " CG  ARG A 138 " =    1.021
peak=   -3.188 closest distance to " O   HOH Z  94 " =    2.202
peak=   -3.185 closest distance to " CB  LEU A 143 " =    1.037
peak=   -3.182 closest distance to " O   HOH Z  86 " =    2.566
peak=   -3.180 closest distance to " CD2 PHE A 283 " =    1.090
peak=   -3.177 closest distance to " O   ASN A 285 " =    2.628
peak=   -3.172 closest distance to " O   HOH Z 266 " =    4.536
peak=   -3.169 closest distance to " O   HOH Z 244 " =    1.279
peak=   -3.168 closest distance to " OG  SER A 273 " =    2.184
peak=   -3.164 closest distance to " O   ARG A  79 " =    2.089
peak=   -3.160 closest distance to " O   HOH Z 117 " =    1.654
peak=   -3.160 closest distance to " CG2 THR A 182 " =    2.298
peak=   -3.157 closest distance to " SG BCYS A 201 " =    1.454
peak=   -3.156 closest distance to " SG  CYS A 254 " =    1.868
peak=   -3.146 closest distance to " CB  CYS A 201 " =    2.003
peak=   -3.143 closest distance to " CD2 PHE A  59 " =    2.474
peak=   -3.141 closest distance to " CG  GLU A   2 " =    1.615
peak=   -3.139 closest distance to " O   HOH Z 132 " =    0.996
peak=   -3.133 closest distance to " O   HOH Z 120 " =    2.628
peak=   -3.128 closest distance to " OD1 ASP A 238 " =    1.823
peak=   -3.125 closest distance to " CD  ARG A  14 " =    3.067
peak=   -3.123 closest distance to " O   HOH Z 111 " =    1.437
peak=   -3.116 closest distance to " O   HOH Z 325 " =    1.361
peak=   -3.116 closest distance to " CZ  PHE A 225 " =    2.094
peak=   -3.114 closest distance to " OD2 ASP A 298 " =    2.140
peak=   -3.108 closest distance to " O   HOH Z 374 " =    1.950
peak=   -3.103 closest distance to " O   HOH Z 137 " =    1.137
peak=   -3.102 closest distance to " O   GLY A  57 " =    1.121
peak=   -3.098 closest distance to " O   HOH Z 298 " =    4.086
peak=   -3.073 closest distance to " OD2 ASP A 162 " =    1.827
peak=   -3.070 closest distance to " O   HOH Z 125 " =    1.411
peak=   -3.067 closest distance to " ND1 HIS A 207 " =    1.932
peak=   -3.067 closest distance to " N   GLN A  55 " =    1.090
peak=   -3.064 closest distance to " C   ASN A 187 " =    1.875
peak=   -3.062 closest distance to " O   HOH Z  70 " =    2.223
peak=   -3.058 closest distance to " O   HOH Z  83 " =    1.274
peak=   -3.053 closest distance to " O   HOH Z 222 " =    1.325
peak=   -3.050 closest distance to " CB  ALA A 291 " =    2.286
peak=   -3.050 closest distance to " O   HOH Z 278 " =    1.065
peak=   -3.047 closest distance to " O   HOH Z  46 " =    1.291
peak=   -3.032 closest distance to " C   LEU A 101 " =    0.957
peak=   -3.032 closest distance to " O   HOH Z 174 " =    1.423
peak=   -3.010 closest distance to " O   HOH Z 424 " =    2.170

================= 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    :  0.5156 0.5083   6.315321e+00   6.304359e+00
   1_bss:  0.5073 0.5007   6.230368e+00   6.232565e+00
   1_xyz:  0.4620 0.4821   6.266608e+00   6.280836e+00
   1_adp:  0.4296 0.4839   6.148565e+00   6.210626e+00
   1_occ:  0.4295 0.4842   6.147828e+00   6.210907e+00
   2_bss:  0.4272 0.4795   6.149314e+00   6.210689e+00
   2_xyz:  0.3853 0.4564   6.172869e+00   6.258658e+00
   2_adp:  0.3809 0.4538   6.168789e+00   6.255385e+00
   2_occ:  0.3806 0.4548   6.168920e+00   6.255668e+00
   3_bss:  0.3807 0.4534   6.169658e+00   6.255940e+00
   3_xyz:  0.3253 0.4050   6.059911e+00   6.188800e+00
   3_adp:  0.3068 0.3987   6.029866e+00   6.175819e+00
   3_occ:  0.3067 0.3984   6.029356e+00   6.175457e+00
   4_bss:  0.3057 0.3966   6.028178e+00   6.173725e+00
   4_xyz:  0.2572 0.3331   5.875325e+00   6.052694e+00
   4_adp:  0.2302 0.3101   5.797649e+00   5.995566e+00
   4_occ:  0.2301 0.3099   5.797112e+00   5.995034e+00
   5_bss:  0.2302 0.3096   5.794531e+00   5.993689e+00
   5_xyz:  0.1906 0.2583   5.625290e+00   5.845768e+00
   5_adp:  0.1750 0.2347   5.545947e+00   5.761443e+00
   5_occ:  0.1748 0.2346   5.545517e+00   5.761322e+00
   5_bss:  0.1751 0.2352   5.548609e+00   5.762924e+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:  0.300  20.000   5.732  10.241   7.192   0.000   0.000   0.000
   1_xyz:  0.300  20.000   5.732  10.241   7.192   0.000   0.000   0.000
   1_adp:  0.300  20.000   5.732  10.241   7.192   0.000   0.000   0.000
   1_occ:  0.300  20.000   5.732  10.241   7.192   0.000   0.000   0.000
   2_bss:  0.296  34.861   2.294   5.536   3.795   0.000   0.000   0.000
   2_xyz:  0.296  34.861   2.294   5.536   3.795   0.000   0.000   0.000
   2_adp:  0.296  34.861   2.294   5.536   3.795   0.000   0.000   0.000
   2_occ:  0.296  34.861   2.294   5.536   3.795   0.000   0.000   0.000
   3_bss:  0.292  52.870   1.257   3.722   2.183   0.000   0.000   0.000
   3_xyz:  0.292  52.870   1.257   3.722   2.183   0.000   0.000   0.000
   3_adp:  0.292  52.870   1.257   3.722   2.183   0.000   0.000   0.000
   3_occ:  0.292  52.870   1.257   3.722   2.183   0.000   0.000   0.000
   4_bss:  0.317  56.103   0.547   2.341   0.839   0.000   0.000   0.000
   4_xyz:  0.317  56.103   0.547   2.341   0.839   0.000   0.000   0.000
   4_adp:  0.317  56.103   0.547   2.341   0.839   0.000   0.000   0.000
   4_occ:  0.317  56.103   0.547   2.341   0.839   0.000   0.000   0.000
   5_bss:  0.324  65.160   0.546   1.848   0.686   0.000   0.000   0.000
   5_xyz:  0.324  65.160   0.546   1.848   0.686   0.000   0.000   0.000
   5_adp:  0.324  65.160   0.546   1.848   0.686   0.000   0.000   0.000
   5_occ:  0.324  65.160   0.546   1.848   0.686   0.000   0.000   0.000
   5_bss:  0.325  58.268  -0.504   0.696  -0.193   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.606 0.3076  0.3694    85635.315
   1_bss:  65.866 0.3159  0.4643    82943.624
   1_xyz:  62.385 0.3600  0.5173    74188.121
   1_adp:  62.359 0.3599  0.5953    73218.757
   1_occ:  62.313 0.3605  0.5955    73258.012
   2_bss:  62.209 0.3617  0.5359    73029.536
   2_xyz:  57.884 0.4176  0.6306    66750.880
   2_adp:  55.902 0.4437  0.6760    64814.259
   2_occ:  56.010 0.4423  0.6733    64926.568
   3_bss:  55.869 0.4440  0.6442    64634.099
   3_xyz:  46.701 0.5598  0.8100    48692.748
   3_adp:  45.429 0.5753  0.8179    46297.138
   3_occ:  45.407 0.5755  0.8184    46233.895
   4_bss:  45.267 0.5771  0.7892    45955.451
   4_xyz:  36.312 0.6848  0.9024    31209.420
   4_adp:  33.028 0.7229  0.9072    26678.455
   4_occ:  33.013 0.7231  0.9072    26643.701
   5_bss:  32.863 0.7245  0.9017    26373.888
   5_xyz:  26.922 0.7893  0.9574    18022.723
   5_adp:  23.844 0.8226  0.9679    15004.646
   5_occ:  23.848 0.8225  0.9679    15013.843
   5_bss:  23.871 0.8225  0.9528    15099.046
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3782e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3782e+01
   1_xyz:   1.776  0.013  0.109 18.466  0.007  4.120   1.5799e-01
   1_adp:   1.776  0.013  0.109 18.466  0.007  4.120   1.5799e-01
   1_occ:   1.776  0.013  0.109 18.466  0.007  4.120   1.5799e-01
   2_bss:   1.776  0.013  0.109 18.466  0.007  4.120   1.5799e-01
   2_xyz:   1.261  0.008  0.083 17.420  0.005  4.107   1.0545e-01
   2_adp:   1.261  0.008  0.083 17.420  0.005  4.107   1.0545e-01
   2_occ:   1.261  0.008  0.083 17.420  0.005  4.107   1.0545e-01
   3_bss:   1.261  0.008  0.083 17.420  0.005  4.107   1.0545e-01
   3_xyz:   1.419  0.011  0.100 17.221  0.006  4.109   1.1969e-01
   3_adp:   1.419  0.011  0.100 17.221  0.006  4.109   1.1969e-01
   3_occ:   1.419  0.011  0.100 17.221  0.006  4.109   1.1969e-01
   4_bss:   1.419  0.011  0.100 17.221  0.006  4.109   1.1969e-01
   4_xyz:   1.257  0.010  0.084 16.749  0.005  4.110   9.8012e-02
   4_adp:   1.257  0.010  0.084 16.749  0.005  4.110   9.8012e-02
   4_occ:   1.257  0.010  0.084 16.749  0.005  4.110   9.8012e-02
   5_bss:   1.257  0.010  0.084 16.749  0.005  4.110   9.8012e-02
   5_xyz:   1.202  0.009  0.086 16.193  0.004  4.124   8.5831e-02
   5_adp:   1.202  0.009  0.086 16.193  0.004  4.124   8.5831e-02
   5_occ:   1.202  0.009  0.086 16.193  0.004  4.124   8.5831e-02
   5_bss:   1.202  0.009  0.086 16.193  0.004  4.124   8.5831e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.795   6.9660e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.795   6.9660e+00
   1_xyz:  15.080  0.127  0.500 87.941  0.051  2.052   1.0292e-01
   1_adp:  15.080  0.127  0.500 87.941  0.051  2.052   1.0292e-01
   1_occ:  15.080  0.127  0.500 87.941  0.051  2.052   1.0292e-01
   2_bss:  15.080  0.127  0.500 87.941  0.051  2.052   1.0292e-01
   2_xyz:   9.122  0.083  0.257 89.950  0.040  1.946   7.4725e-02
   2_adp:   9.122  0.083  0.257 89.950  0.040  1.946   7.4725e-02
   2_occ:   9.122  0.083  0.257 89.950  0.040  1.946   7.4725e-02
   3_bss:   9.122  0.083  0.257 89.950  0.040  1.946   7.4725e-02
   3_xyz:   9.765  0.106  0.362 80.312  0.038  2.160   8.5815e-02
   3_adp:   9.765  0.106  0.362 80.312  0.038  2.160   8.5815e-02
   3_occ:   9.765  0.106  0.362 80.312  0.038  2.160   8.5815e-02
   4_bss:   9.765  0.106  0.362 80.312  0.038  2.160   8.5815e-02
   4_xyz:   7.643  0.052  0.301 85.282  0.035  2.031   7.3367e-02
   4_adp:   7.643  0.052  0.301 85.282  0.035  2.031   7.3367e-02
   4_occ:   7.643  0.052  0.301 85.282  0.035  2.031   7.3367e-02
   5_bss:   7.643  0.052  0.301 85.282  0.035  2.031   7.3367e-02
   5_xyz:   7.708  0.058  0.338 89.155  0.027  2.168   6.3563e-02
   5_adp:   7.708  0.058  0.338 89.155  0.027  2.168   6.3563e-02
   5_occ:   7.708  0.058  0.338 89.155  0.027  2.168   6.3563e-02
   5_bss:   7.708  0.058  0.338 89.155  0.027  2.168   6.3563e-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: 122.82   0.00  18.49 103.39   0.00  16.87 122.82   0.00  27.29
   1_occ: 122.82   0.00  18.49 103.39   0.00  16.87 122.82   0.00  27.29
   2_bss: 122.82   0.00  18.49 103.39   0.00  16.87 122.82   0.00  27.29
   2_xyz: 122.82   0.00  18.49 103.39   0.00  16.87 122.82   0.00  27.29
   2_adp: 120.98   0.00  17.00  79.90   0.00  15.36 120.98   0.00  25.96
   2_occ: 120.98   0.00  17.00  79.90   0.00  15.36 120.98   0.00  25.96
   3_bss: 120.98   0.00  17.00  79.90   0.00  15.36 120.98   0.00  25.96
   3_xyz: 120.98   0.00  17.00  79.90   0.00  15.36 120.98   0.00  25.96
   3_adp: 184.89   0.00  17.15 184.89   0.00  14.84 119.51   0.11  29.76
   3_occ: 184.89   0.00  17.15 184.89   0.00  14.84 119.51   0.11  29.76
   4_bss: 184.89   0.00  17.15 184.89   0.00  14.84 119.51   0.11  29.76
   4_xyz: 184.89   0.00  17.15 184.89   0.00  14.84 119.51   0.11  29.76
   4_adp: 131.60   0.00  18.74 131.60   0.00  14.15 117.74   0.49  43.75
   4_occ: 131.60   0.00  18.74 131.60   0.00  14.15 117.74   0.49  43.75
   5_bss: 131.60   0.00  18.74 131.60   0.00  14.15 117.74   0.49  43.75
   5_xyz: 131.60   0.00  18.74 131.60   0.00  14.15 117.74   0.49  43.75
   5_adp: 118.07   0.00  17.54 115.60   0.00  12.48 118.07   3.34  45.08
   5_occ: 118.07   0.00  17.54 115.60   0.00  12.48 118.07   3.34  45.08
   5_bss: 118.64   0.57  18.11 116.17   0.57  13.05 118.64   3.92  45.65
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.081    0.027    0.412
   1_adp:    1.081    0.027    0.412
   1_occ:    1.081    0.027    0.412
   2_bss:    1.081    0.027    0.412
   2_xyz:    1.495    0.029    0.564
   2_adp:    1.495    0.029    0.564
   2_occ:    1.495    0.029    0.564
   3_bss:    1.495    0.029    0.564
   3_xyz:    2.074    0.062    0.723
   3_adp:    2.074    0.062    0.723
   3_occ:    2.074    0.062    0.723
   4_bss:    2.074    0.062    0.723
   4_xyz:    2.000    0.030    0.877
   4_adp:    2.000    0.030    0.877
   4_occ:    2.000    0.030    0.877
   5_bss:    2.000    0.030    0.877
   5_xyz:    2.090    0.017    0.964
   5_adp:    2.090    0.017    0.964
   5_occ:    2.090    0.017    0.964
   5_bss:    2.090    0.017    0.964
------------------------------------------------------------------------

CPU time actual refinement: 407.06


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/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_957/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_957/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 406.91 
  Macro-tasks:
    bulk solvent and scale       = 41.80  
    individual site refinement   = 193.72 
    weights calculation          = 34.48  
    collect and process          = 6.41   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 276.55 
  Micro-tasks:
    mask                            = 3.16   
    f_calc                          = 135.51 
    alpha_beta                      = 8.25   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 149.01 
    fmodel                         = 7.79   
    r_factors                      = 0.29   
    phase_errors                   = 9.24   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 314.65 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.506 micro seconds
Total CPU time: 7.01 minutes
from_scatterers_fft:    675 calls, 135.17 s
gradients_fft:          620 calls, 134.12 s

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

# Date 2008-01-16 Time 02:51:34 PST -0800 (1200480694.22 s)
Start R-work = 0.5156, R-free = 0.5083 (no bulk solvent and anisotropic scale)
Final R-work = 0.1896, R-free = 0.2531 (no bulk solvent and anisotropic scale)

Start R-work = 0.5073, R-free = 0.5007
Final R-work = 0.1751, R-free = 0.2352