# Date 2008-01-16 Time 03:37:44 PST -0800 (1200483464.03 s)
#phil __OFF__

Command line arguments: "../1311.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 14817
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1311

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (72.0062, 47.8686, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.77, per 1000 atoms: 0.98


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (72.0062, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.199 1.97146
Completeness in resolution range: 0.917732
Completeness with d_max=infinity: 0.915032

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1990
                             d_min =   1.9715

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (72.0062, 47.8686, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.199 1.97146
Completeness in resolution range: 0.917732
Completeness with d_max=infinity: 0.915032

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1995 -  4.2199 [2242/2271]  2020   222   9.9%
  bin  2:  4.2199 -  3.3614 [2146/2169]  1930   216  10.1%
  bin  3:  3.3614 -  2.9400 [2121/2146]  1905   216  10.2%
  bin  4:  2.9400 -  2.6728 [2100/2116]  1895   205   9.8%
  bin  5:  2.6728 -  2.4821 [2081/2125]  1877   204   9.8%
  bin  6:  2.4821 -  2.3363 [2084/2112]  1871   213  10.2%
  bin  7:  2.3363 -  2.2197 [2071/2107]  1861   210  10.1%
  bin  8:  2.2197 -  2.1233 [2052/2094]  1849   203   9.9%
  bin  9:  2.1233 -  2.0418 [2036/2105]  1832   204  10.0%
  bin 10:  2.0418 -  1.9715 [ 656/2100]   590    66  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.11 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.31 -     2.03: 8
        2.03 -     2.75: 289
        2.75 -     3.46: 4545
        3.46 -     4.18: 9304
        4.18 -     4.90: 13899
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.309 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.561 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.654 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.676 3.120 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28040 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_1311/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/model_refine_001.geo

CPU time processing inputs: 7.96


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 72.00625 47.8686 85.09415 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: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5079   r_free= 0.5004   ksol= 0.00   Bsol= 0.00   scale= 0.764    |
|                                                                             |
| 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:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.307608                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1995 -  4.7074 0.99   1455  165 0.4216 0.4201      6.6484      6.6298|
|  2:  4.7074 -  3.7550 0.99   1394  151 0.4404 0.4699      6.8664      6.9298|
|  3:  3.7550 -  3.2858 0.99   1372  152 0.4905 0.4324      6.7125      6.6607|
|  4:  3.2858 -  2.9878 0.99   1365  149 0.5074 0.4891      6.5404        6.53|
|  5:  2.9878 -  2.7751 0.98   1352  151 0.5394 0.5620      6.3839       6.379|
|  6:  2.7751 -  2.6123 0.99   1352  156 0.5407 0.5038      6.2941      6.2189|
|  7:  2.6123 -  2.4821 0.98   1337  139 0.5333 0.4969      6.2514      6.2205|
|  8:  2.4821 -  2.3745 0.99   1329  155 0.5466 0.5725      6.1611      6.1872|
|  9:  2.3745 -  2.2834 0.99   1350  152 0.5563 0.5291      6.1547      6.1208|
| 10:  2.2834 -  2.2048 0.98   1321  149 0.5147 0.5460      6.0724      6.1387|
| 11:  2.2048 -  2.1361 0.97   1327  134 0.5415 0.5387      6.0454      5.9828|
| 12:  2.1361 -  2.0752 0.99   1322  158 0.5428 0.5229      5.9334      5.9634|
| 13:  2.0752 -  2.0207 0.80   1070  123 0.5574 0.5524      5.8756      5.8396|
| 14:  2.0207 -  1.9715 0.21    284   25 0.5827 0.4390      5.8106      5.8027|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1995 -  4.7074  1455   165  0.66  37.96   0.78     0.69      86072.60|
|  2:  4.7074 -  3.7550  1394   151  0.64  40.12   0.85     0.70     127721.27|
|  3:  3.7550 -  3.2858  1372   152  0.51  51.35   0.78     0.62     139824.84|
|  4:  3.2858 -  2.9878  1365   149  0.39  60.77   0.76     0.49     126334.68|
|  5:  2.9878 -  2.7751  1352   151  0.30  67.79   0.70     0.37     100821.52|
|  6:  2.7751 -  2.6123  1352   156  0.29  68.30   0.71     0.36      82965.17|
|  7:  2.6123 -  2.4821  1337   139  0.29  68.61   0.72     0.32      69949.74|
|  8:  2.4821 -  2.3745  1329   155  0.25  71.53   0.69     0.30      66660.12|
|  9:  2.3745 -  2.2834  1350   152  0.19  76.21   0.72     0.22      63282.54|
| 10:  2.2834 -  2.2048  1321   149  0.17  77.62   0.73     0.20      60898.24|
| 11:  2.2048 -  2.1361  1327   134  0.16  78.36   0.76     0.20      54624.06|
| 12:  2.1361 -  2.0752  1322   158  0.18  76.71   0.72     0.24      49098.08|
| 13:  2.0752 -  2.0207  1070   123  0.21  74.45   0.69     0.27      41127.28|
| 14:  2.0207 -  1.9715   284    25  0.23  72.71   0.68     0.29      33093.47|
|alpha:            min =        0.20 max =            0.70 mean =         0.39|
|beta:             min =    33093.47 max =       139824.84 mean =     82520.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.33|
|phase err.(work): min =        0.00 max =           89.99 mean =        65.03|
|phase err.(test): min =        0.00 max =           89.98 mean =        65.06|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.715576             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.378   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.300095              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.616   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       28 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      170 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      683 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1492 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2596 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3881 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5014 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6476 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7706 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.153 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       2.047 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    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: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5114   r_free= 0.5055   ksol= 0.00   Bsol= 0.00   scale= 0.737    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.308190                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5012   r_free= 0.4902   ksol= 0.29   Bsol= 4.66   scale= 0.954    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.67,10.22,6.89,0.00,0.00,0.00); trace/3= 8.59                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.304989                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.942419             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.173   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.785963              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.093   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5012      final r-factor (work) = 0.4467          |
| start r-factor (free) = 0.4902      final r-factor (free) = 0.4649          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 113.8585 = 18.94 * 0.50 * 6.3039 + 1.00 * 54.1533                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.3602 = 18.94 * 0.50 * 6.2498 + 1.00 * 0.1668                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4467      final r-factor (work) = 0.4105          |
| start r-factor (free) = 0.4649      final r-factor (free) = 0.4582          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1767 = 1.79 * 1.00 * 6.2498 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1155 = 1.79 * 1.00 * 6.2107 + 1.00 * 0.0233                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    137.93  16.53    None  None   None       |
|    all(noH): 2823   0      0.00    137.93  16.53    None  None   None       |
|    Sol.    : 438    0      0.00    137.93  26.37    None  None   None       |
|    Mac.    : 2385   0      0.00    81.37   14.72    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 -  13.793: 1459   |   5:    68.966 -  82.760:   18        |
|      1:    13.793 -  27.587:  878   |   6:    82.760 -  96.553:    5        |
|      2:    27.587 -  41.380:  329   |   7:    96.553 - 110.346:    1        |
|      3:    41.380 -  55.173:   87   |   8:   110.346 - 124.140:    1        |
|      4:    55.173 -  68.966:   44   |   9:   124.140 - 137.933:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4105 r_free = 0.4582             target_work(ml) = 6.200         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4099 r_free = 0.4585             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4099   r_free= 0.4585   ksol= 0.29   Bsol= 4.66   scale= 1.096    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.67,10.22,6.89,0.00,0.00,0.00); trace/3= 8.59                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.76 A                  |
| x-ray target function (ml) for work reflections: 6.198398                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4091   r_free= 0.4549   ksol= 0.29   Bsol= 31.75   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.38,6.55,4.67,0.00,0.00,0.00); trace/3= 5.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.77 A                  |
| x-ray target function (ml) for work reflections: 6.200256                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.007459             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.842  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.840738              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 121.245  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4091      final r-factor (work) = 0.3469          |
| start r-factor (free) = 0.4549      final r-factor (free) = 0.4207          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.4387 = 12.01 * 0.50 * 6.2082 + 1.00 * 0.1663                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.9561 = 12.01 * 0.50 * 6.1381 + 1.00 * 0.1045                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3469      final r-factor (work) = 0.3335          |
| start r-factor (free) = 0.4207      final r-factor (free) = 0.4092          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1834 = 0.84 * 1.00 * 6.1381 + 1.00 * 0.0228                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1310 = 0.84 * 1.00 * 6.0887 + 1.00 * 0.0120                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.75  15.12    None  None   None       |
|    all(noH): 2823   0      0.00    134.75  15.12    None  None   None       |
|    Sol.    : 438    0      0.00    134.75  28.80    None  None   None       |
|    Mac.    : 2385   0      0.00    81.64   12.61    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 -  13.475: 1617   |   5:    67.376 -  80.851:   13        |
|      1:    13.475 -  26.950:  793   |   6:    80.851 -  94.326:    5        |
|      2:    26.950 -  40.425:  268   |   7:    94.326 - 107.801:    1        |
|      3:    40.425 -  53.901:   91   |   8:   107.801 - 121.276:    0        |
|      4:    53.901 -  67.376:   34   |   9:   121.276 - 134.751:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3335 r_free = 0.4092             target_work(ml) = 6.075         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3332 r_free = 0.4097             target_work(ml) = 6.074         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3332   r_free= 0.4097   ksol= 0.29   Bsol= 31.75   scale= 1.052   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.38,6.55,4.67,0.00,0.00,0.00); trace/3= 5.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.074363                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3328   r_free= 0.4074   ksol= 0.30   Bsol= 61.80   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.40,4.31,2.94,0.00,0.00,0.00); trace/3= 3.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.074840                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.391114              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.969  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.521093              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.247  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3328      final r-factor (work) = 0.2720          |
| start r-factor (free) = 0.4074      final r-factor (free) = 0.3338          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.6070 = 7.39 * 0.50 * 6.0891 + 1.00 * 0.1045                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.2928 = 7.39 * 0.50 * 6.0087 + 1.00 * 0.0874                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2720      final r-factor (work) = 0.2521          |
| start r-factor (free) = 0.3338      final r-factor (free) = 0.3161          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1431 = 0.52 * 1.00 * 6.0087 + 1.00 * 0.0120                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0725 = 0.52 * 1.00 * 5.8740 + 1.00 * 0.0116                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.71  15.33    None  None   None       |
|    all(noH): 2823   0      0.00    122.71  15.33    None  None   None       |
|    Sol.    : 438    0      1.21    122.71  35.38    None  None   None       |
|    Mac.    : 2385   0      0.00    80.92   11.65    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 -  12.271: 1589   |   5:    61.354 -  73.625:   28        |
|      1:    12.271 -  24.542:  704   |   6:    73.625 -  85.896:   10        |
|      2:    24.542 -  36.813:  276   |   7:    85.896 -  98.167:    2        |
|      3:    36.813 -  49.083:  141   |   8:    98.167 - 110.438:    0        |
|      4:    49.083 -  61.354:   72   |   9:   110.438 - 122.709:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2521 r_free = 0.3161             target_work(ml) = 5.848         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2518 r_free = 0.3153             target_work(ml) = 5.847         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2518   r_free= 0.3153   ksol= 0.30   Bsol= 61.80   scale= 1.036   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.40,4.31,2.94,0.00,0.00,0.00); trace/3= 3.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.846795                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2504   r_free= 0.3127   ksol= 0.32   Bsol= 61.80   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.77,2.47,1.30,0.00,0.00,0.00); trace/3= 1.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.845076                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.560685              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.321  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.283678              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.128  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2504      final r-factor (work) = 0.1883          |
| start r-factor (free) = 0.3127      final r-factor (free) = 0.2454          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.3632 = 6.56 * 0.50 * 5.8762 + 1.00 * 0.0874                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.9059 = 6.56 * 0.50 * 5.7359 + 1.00 * 0.0902                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1883      final r-factor (work) = 0.1717          |
| start r-factor (free) = 0.2454      final r-factor (free) = 0.2261          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6388 = 0.28 * 1.00 * 5.7359 + 1.00 * 0.0116                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5848 = 0.28 * 1.00 * 5.5507 + 1.00 * 0.0102                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.61  15.05    None  None   None       |
|    all(noH): 2823   0      0.00    114.61  15.05    None  None   None       |
|    Sol.    : 438    0      2.83    114.61  38.52    None  None   None       |
|    Mac.    : 2385   0      0.00    90.25   10.74    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 -  11.461: 1675   |   5:    57.306 -  68.767:   51        |
|      1:    11.461 -  22.922:  637   |   6:    68.767 -  80.228:   12        |
|      2:    22.922 -  34.383:  180   |   7:    80.228 -  91.689:    6        |
|      3:    34.383 -  45.844:  158   |   8:    91.689 - 103.150:    0        |
|      4:    45.844 -  57.306:  103   |   9:   103.150 - 114.611:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1717 r_free = 0.2261             target_work(ml) = 5.512         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1715 r_free = 0.2259             target_work(ml) = 5.511         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1715   r_free= 0.2259   ksol= 0.32   Bsol= 61.80   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.77,2.47,1.30,0.00,0.00,0.00); trace/3= 1.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.510500                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1712   r_free= 0.2259   ksol= 0.32   Bsol= 59.64   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.75,1.33,0.84,0.00,0.00,0.00); trace/3= 0.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.512522                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.347697              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.988  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.419542              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 158.321  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1712      final r-factor (work) = 0.1516          |
| start r-factor (free) = 0.2259      final r-factor (free) = 0.2001          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.6089 = 2.35 * 0.50 * 5.5532 + 1.00 * 0.0902                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.4760 = 2.35 * 0.50 * 5.4632 + 1.00 * 0.0630                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1516      final r-factor (work) = 0.1456          |
| start r-factor (free) = 0.2001      final r-factor (free) = 0.1979          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3021 = 0.42 * 1.00 * 5.4632 + 1.00 * 0.0101                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2720 = 0.42 * 1.00 * 5.3876 + 1.00 * 0.0116                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.48  15.30    None  None   None       |
|    all(noH): 2823   0      0.00    108.48  15.30    None  None   None       |
|    Sol.    : 438    0      2.45    108.48  40.80    None  None   None       |
|    Mac.    : 2385   0      0.00    95.17   10.62    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.848: 1612   |   5:    54.242 -  65.090:   81        |
|      1:    10.848 -  21.697:  678   |   6:    65.090 -  75.939:   35        |
|      2:    21.697 -  32.545:  165   |   7:    75.939 -  86.787:    8        |
|      3:    32.545 -  43.394:  138   |   8:    86.787 -  97.636:    5        |
|      4:    43.394 -  54.242:  100   |   9:    97.636 - 108.484:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1456 r_free = 0.1979             target_work(ml) = 5.383         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1455 r_free = 0.1978             target_work(ml) = 5.383         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1455   r_free= 0.1978   ksol= 0.32   Bsol= 59.64   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.75,1.33,0.84,0.00,0.00,0.00); trace/3= 0.97                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.382811                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1995 -  4.7074 0.99   1455  165 0.1052 0.1332       5.443      5.6212|
|  2:  4.7074 -  3.7550 0.99   1394  151 0.0984 0.1247      5.5477       5.779|
|  3:  3.7550 -  3.2858 0.99   1372  152 0.1351 0.1973      5.6778      6.0068|
|  4:  3.2858 -  2.9878 0.99   1365  149 0.1699 0.1973      5.6937      5.8404|
|  5:  2.9878 -  2.7751 0.98   1352  151 0.1813 0.2188      5.5942      5.7474|
|  6:  2.7751 -  2.6123 0.99   1352  156 0.1660 0.2523      5.4656      5.7039|
|  7:  2.6123 -  2.4821 0.98   1337  139 0.1625 0.2134      5.4039      5.5864|
|  8:  2.4821 -  2.3745 0.99   1329  155 0.1625 0.2135      5.3189      5.4927|
|  9:  2.3745 -  2.2834 0.99   1350  152 0.1617 0.2623      5.2826      5.5479|
| 10:  2.2834 -  2.2048 0.98   1321  149 0.1582 0.2163      5.2373      5.4804|
| 11:  2.2048 -  2.1361 0.97   1327  134 0.1562 0.2242      5.1773      5.4207|
| 12:  2.1361 -  2.0752 0.99   1322  158 0.1548 0.2395      5.1168      5.3564|
| 13:  2.0752 -  2.0207 0.80   1070  123 0.1549 0.2088      5.0195      5.2026|
| 14:  2.0207 -  1.9715 0.21    284   25 0.1331 0.2077      4.8659      5.1917|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1995 -  4.7074  1455   165  0.93  10.18   0.96     0.94       8452.50|
|  2:  4.7074 -  3.7550  1394   151  0.94   9.60   1.01     0.99      11029.13|
|  3:  3.7550 -  3.2858  1372   152  0.91  14.54   1.02     1.03      14867.54|
|  4:  3.2858 -  2.9878  1365   149  0.87  19.24   1.00     0.97      16450.93|
|  5:  2.9878 -  2.7751  1352   151  0.84  21.98   0.99     0.98      14656.78|
|  6:  2.7751 -  2.6123  1352   156  0.85  21.57   0.99     0.94      11879.89|
|  7:  2.6123 -  2.4821  1337   139  0.86  21.04   1.00     0.97      10495.86|
|  8:  2.4821 -  2.3745  1329   155  0.86  20.99   0.98     0.93       8723.28|
|  9:  2.3745 -  2.2834  1350   152  0.85  21.85   1.00     0.95       8339.72|
| 10:  2.2834 -  2.2048  1321   149  0.86  20.95   0.99     0.94       7687.55|
| 11:  2.2048 -  2.1361  1327   134  0.85  21.81   0.99     0.94       7216.49|
| 12:  2.1361 -  2.0752  1322   158  0.85  21.68   0.99     0.97       6651.02|
| 13:  2.0752 -  2.0207  1070   123  0.84  22.64   0.99     0.97       5577.92|
| 14:  2.0207 -  1.9715   284    25  0.85  21.40   0.97     0.94       4317.61|
|alpha:            min =        0.93 max =            1.03 mean =         0.96|
|beta:             min =     4317.61 max =        16450.93 mean =     10153.60|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.93 mean =        18.97|
|phase err.(test): min =        0.00 max =           89.32 mean =        18.21|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1458   r_free= 0.1983   ksol= 0.32   Bsol= 60.87   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,0.24,-0.03,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.384836                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1458   r_free= 0.1983   ksol= 0.32   Bsol= 60.87   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,0.24,-0.03,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.384836                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1995 -  4.7074 0.99   1455  165 0.1064 0.1349      5.4519      5.6283|
|  2:  4.7074 -  3.7550 0.99   1394  151 0.0993 0.1266      5.5563      5.7931|
|  3:  3.7550 -  3.2858 0.99   1372  152 0.1354 0.1962      5.6845      6.0035|
|  4:  3.2858 -  2.9878 0.99   1365  149 0.1702 0.1979      5.6959      5.8413|
|  5:  2.9878 -  2.7751 0.98   1352  151 0.1814 0.2192      5.5952      5.7512|
|  6:  2.7751 -  2.6123 0.99   1352  156 0.1661 0.2513      5.4656      5.7017|
|  7:  2.6123 -  2.4821 0.98   1337  139 0.1622 0.2137      5.4033      5.5873|
|  8:  2.4821 -  2.3745 0.99   1329  155 0.1622 0.2135      5.3181      5.4919|
|  9:  2.3745 -  2.2834 0.99   1350  152 0.1615 0.2625      5.2818      5.5477|
| 10:  2.2834 -  2.2048 0.98   1321  149 0.1580 0.2168      5.2371      5.4818|
| 11:  2.2048 -  2.1361 0.97   1327  134 0.1560 0.2243       5.177      5.4204|
| 12:  2.1361 -  2.0752 0.99   1322  158 0.1547 0.2399      5.1174      5.3578|
| 13:  2.0752 -  2.0207 0.80   1070  123 0.1550 0.2088      5.0197      5.2028|
| 14:  2.0207 -  1.9715 0.21    284   25 0.1332 0.2072      4.8655      5.1885|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1995 -  4.7074  1455   165  0.93  10.14   0.96     0.93       8395.09|
|  2:  4.7074 -  3.7550  1394   151  0.94   9.69   1.00     0.99      11230.16|
|  3:  3.7550 -  3.2858  1372   152  0.91  14.76   1.02     1.03      15250.30|
|  4:  3.2858 -  2.9878  1365   149  0.87  19.28   0.99     0.96      16515.30|
|  5:  2.9878 -  2.7751  1352   151  0.84  22.02   0.99     0.98      14708.54|
|  6:  2.7751 -  2.6123  1352   156  0.85  21.58   0.98     0.94      11897.12|
|  7:  2.6123 -  2.4821  1337   139  0.86  21.03   0.99     0.96      10491.33|
|  8:  2.4821 -  2.3745  1329   155  0.86  20.96   0.97     0.92       8714.72|
|  9:  2.3745 -  2.2834  1350   152  0.85  21.83   0.99     0.94       8336.77|
| 10:  2.2834 -  2.2048  1321   149  0.86  20.95   0.98     0.93       7690.30|
| 11:  2.2048 -  2.1361  1327   134  0.85  21.81   0.97     0.92       7220.07|
| 12:  2.1361 -  2.0752  1322   158  0.85  21.69   0.98     0.95       6662.89|
| 13:  2.0752 -  2.0207  1070   123  0.84  22.63   0.98     0.96       5577.44|
| 14:  2.0207 -  1.9715   284    25  0.85  21.40   0.96     0.93       4308.45|
|alpha:            min =        0.92 max =            1.03 mean =         0.95|
|beta:             min =     4308.45 max =        16515.30 mean =     10204.79|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.99 mean =        18.99|
|phase err.(test): min =        0.00 max =           89.33 mean =        18.22|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.213)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.72    109.21  16.03    None  None   None       |
|    all(noH): 2823   0      0.72    109.21  16.03    None  None   None       |
|    Sol.    : 438    0      3.18    109.21  41.53    None  None   None       |
|    Mac.    : 2385   0      0.72    95.89   11.34    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:     0.722 -  11.570: 1612   |   5:    54.964 -  65.812:   81        |
|      1:    11.570 -  22.419:  678   |   6:    65.812 -  76.661:   35        |
|      2:    22.419 -  33.267:  165   |   7:    76.661 -  87.509:    8        |
|      3:    33.267 -  44.115:  138   |   8:    87.509 -  98.357:    5        |
|      4:    44.115 -  54.964:  100   |   9:    98.357 - 109.206:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 361         
Filter by distance & map next to the model:
   mapped sites are within: 0.668 - 5.904
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 356 from: 361
   mapped sites are within: 0.742 - 5.904

peak=    7.472 closest distance to " O   HOH Z 120 " =    1.662
peak=    7.227 closest distance to " CG2 VAL A 296 " =    1.383
peak=    6.718 closest distance to " O   HOH Z  84 " =    1.152
peak=    6.593 closest distance to " O   HOH Z  37 " =    1.789
peak=    6.369 closest distance to " CG2 VAL A 230 " =    1.287
peak=    5.924 closest distance to " O   HOH Z 400 " =    1.114
peak=    5.817 closest distance to " CG  ARG A 138 " =    1.371
peak=    5.647 closest distance to " O   HOH Z 117 " =    1.670
peak=    5.473 closest distance to " NH1BARG A 275 " =    1.180
peak=    5.430 closest distance to " CG  LEU A   5 " =    1.325
peak=    5.407 closest distance to " NH1 ARG A 138 " =    1.017
peak=    5.183 closest distance to " CD1AILE A 234 " =    1.146
peak=    5.165 closest distance to " O   HOH Z 111 " =    1.970
peak=    4.973 closest distance to " CB  VAL A 230 " =    1.329
peak=    4.964 closest distance to " O   HOH Z 426 " =    1.290
peak=    4.955 closest distance to " O   HOH Z  11 " =    1.361
peak=    4.910 closest distance to " NH2AARG A 102 " =    1.071
peak=    4.864 closest distance to " O   HOH Z 182 " =    1.500
peak=    4.807 closest distance to " O   HOH Z  69 " =    1.583
peak=    4.803 closest distance to " O   HOH Z 102 " =    1.379
peak=    4.791 closest distance to " O   HOH Z 178 " =    1.187
peak=    4.755 closest distance to " O   HOH Z 277 " =    1.449
peak=    4.689 closest distance to " O   HOH Z 246 " =    1.664
peak=    4.659 closest distance to " CG  PRO A  54 " =    1.296
peak=    4.653 closest distance to " CG  GLN A  77 " =    0.916
peak=    4.649 closest distance to " CD2 LEU A 228 " =    1.293
peak=    4.614 closest distance to " CB  SER A  63 " =    1.400
peak=    4.586 closest distance to " CB  GLN A 223 " =    1.487
peak=    4.546 closest distance to " O   HOH Z 126 " =    2.053
peak=    4.474 closest distance to " O   HOH Z 410 " =    1.246
peak=    4.450 closest distance to " O   HOH Z 279 " =    1.213
peak=    4.439 closest distance to " O   HOH Z  63 " =    1.737
peak=    4.433 closest distance to " CB  PRO A 198 " =    1.154
peak=    4.408 closest distance to " O   HOH Z 124 " =    1.527
peak=    4.407 closest distance to " CD  ARG A 138 " =    1.166
peak=    4.370 closest distance to " O   HOH Z 404 " =    1.572
peak=    4.346 closest distance to " N   ILE A  33 " =    1.168
peak=    4.324 closest distance to " CG1BVAL A 121 " =    1.403
peak=    4.306 closest distance to " O   HOH Z  80 " =    2.333
peak=    4.299 closest distance to " CB  PRO A  54 " =    0.877
peak=    4.244 closest distance to " CA  GLU A 152 " =    0.924
peak=    4.239 closest distance to " O   HOH Z 411 " =    2.852
peak=    4.232 closest distance to " O   HOH Z 210 " =    1.510
peak=    4.230 closest distance to " CD2 LEU A   5 " =    1.244
peak=    4.226 closest distance to " CE  LYS A 119 " =    1.345
peak=    4.212 closest distance to " O   HOH Z 411 " =    1.605
peak=    4.208 closest distance to " O   HOH Z 394 " =    1.989
peak=    4.204 closest distance to " O   HOH Z 103 " =    1.044
peak=    4.175 closest distance to " CB  TRP A 179 " =    1.435
peak=    4.175 closest distance to " CD  ARG A 269 " =    0.902
peak=    4.155 closest distance to " O   HOH Z 339 " =    1.389
peak=    4.145 closest distance to " CB  ARG A 275 " =    0.977
peak=    4.143 closest distance to " O   HOH Z 395 " =    1.401
peak=    4.115 closest distance to " CA  TYR A  30 " =    1.111
peak=    4.101 closest distance to " CG1 VAL A 153 " =    1.255
peak=    4.094 closest distance to " CA  ALA A  21 " =    1.516
peak=    4.089 closest distance to " O   HOH Z  54 " =    1.309
peak=    4.072 closest distance to " O   HOH Z 431 " =    1.597
peak=    4.072 closest distance to " O   HOH Z  49 " =    1.244
peak=    4.066 closest distance to " O   HOH Z  47 " =    1.723
peak=    4.055 closest distance to " O   HOH Z 416 " =    1.505
peak=    4.037 closest distance to " O   HOH Z 174 " =    1.736
peak=    4.016 closest distance to " CD ALYS A 290 " =    1.197
peak=    4.011 closest distance to " NE2 HIS A 115 " =    0.982
peak=    4.003 closest distance to " O   HOH Z  47 " =    1.821
peak=    4.001 closest distance to " CD  LYS A 166 " =    1.653
peak=    4.000 closest distance to " CB  GLN A  58 " =    0.915
peak=    3.999 closest distance to " O   HOH Z 433 " =    2.118
peak=    3.994 closest distance to " O   HOH Z 272 " =    2.053
peak=    3.989 closest distance to " CG2 THR A 221 " =    0.994
peak=    3.986 closest distance to " O   HOH Z  68 " =    1.920
peak=    3.980 closest distance to " O   HOH Z  15 " =    2.189
peak=    3.979 closest distance to " CG AARG A 275 " =    1.095
peak=    3.971 closest distance to " CZ  PHE A 192 " =    1.061
peak=    3.962 closest distance to " N   GLN A  55 " =    0.939
peak=    3.961 closest distance to " CB  MET A  47 " =    1.073
peak=    3.959 closest distance to " CB  TYR A 169 " =    0.936
peak=    3.958 closest distance to " CA  GLY A 196 " =    0.952
peak=    3.956 closest distance to " OG ASER A 134 " =    1.368
peak=    3.954 closest distance to " OE1 GLN A  11 " =    1.984
peak=    3.945 closest distance to " CB  ASN A 285 " =    0.883
peak=    3.944 closest distance to " O   HOH Z 402 " =    1.645
peak=    3.925 closest distance to " O   PHE A  61 " =    0.986
peak=    3.922 closest distance to " CG2 THR A  42 " =    1.050
peak=    3.915 closest distance to " O   HOH Z 234 " =    3.788
peak=    3.907 closest distance to " NE2 GLN A  89 " =    1.073
peak=    3.905 closest distance to " O   HOH Z   4 " =    1.259
peak=    3.903 closest distance to " CB  ASN A 187 " =    1.276
peak=    3.900 closest distance to " CB  SER A  62 " =    0.975
peak=    3.889 closest distance to " O   HOH Z 368 " =    2.790
peak=    3.887 closest distance to " CD1 LEU A 222 " =    0.957
peak=    3.883 closest distance to " O   HOH Z  19 " =    2.372
peak=    3.877 closest distance to " O   HOH Z 387 " =    2.603
peak=    3.872 closest distance to " CB  TRP A 123 " =    1.195
peak=    3.869 closest distance to " O   HOH Z 112 " =    1.674
peak=    3.867 closest distance to " CA  ALA A 160 " =    1.043
peak=    3.866 closest distance to " CB  SER A  62 " =    1.118
peak=    3.866 closest distance to " CB  ALA A 100 " =    1.674
peak=    3.859 closest distance to " N   TYR A  15 " =    0.940
peak=    3.858 closest distance to " ND2 ASN A  45 " =    1.391
peak=    3.855 closest distance to " O   SER A  62 " =    1.112
peak=    3.853 closest distance to " O   HOH Z 137 " =    2.017
peak=    3.845 closest distance to " OE1 GLN A  58 " =    1.329
peak=    3.844 closest distance to " O   HOH Z 134 " =    2.053
peak=    3.841 closest distance to " CB  GLN A 183 " =    1.241
peak=    3.831 closest distance to " CG1 ILE A 120 " =    1.147
peak=    3.825 closest distance to " CB  GLU A 277 " =    0.980
peak=    3.824 closest distance to " O   HOH Z  88 " =    3.022
peak=    3.805 closest distance to " O   HOH Z 371 " =    3.338
peak=    3.804 closest distance to " O   HOH Z 133 " =    2.052
peak=    3.803 closest distance to " O   HOH Z 183 " =    1.671
peak=    3.801 closest distance to " O   HOH Z 389 " =    1.910
peak=    3.786 closest distance to " O   HOH Z 236 " =    1.732
peak=    3.772 closest distance to " CA  ALA A 295 " =    1.055
peak=    3.771 closest distance to " CD2 LEU A 255 " =    1.343
peak=    3.769 closest distance to " CB  GLU A 236 " =    1.225
peak=    3.764 closest distance to " CA  GLU A 277 " =    0.995
peak=    3.759 closest distance to " O   HOH Z 363 " =    1.276
peak=    3.755 closest distance to " OG  SER A  97 " =    3.416
peak=    3.747 closest distance to " CB  ASN A 148 " =    1.205
peak=    3.742 closest distance to " O   HOH Z  52 " =    1.496
peak=    3.736 closest distance to " O   HOH Z 369 " =    1.917
peak=    3.718 closest distance to " CB  ALA A   1 " =    1.350
peak=    3.714 closest distance to " CB  TRP A 266 " =    1.010
peak=    3.710 closest distance to " O   HOH Z 196 " =    2.101
peak=    3.700 closest distance to " N   LYS A 166 " =    0.871
peak=    3.696 closest distance to " O   HOH Z   5 " =    1.702
peak=    3.691 closest distance to " O   HOH Z 276 " =    1.398
peak=    3.681 closest distance to " O   HOH Z 192 " =    1.629
peak=    3.674 closest distance to " O   HOH Z 344 " =    2.846
peak=    3.671 closest distance to " CA  SER A  87 " =    0.838
peak=    3.670 closest distance to " ND1 HIS A  81 " =    1.477
peak=    3.670 closest distance to " CE3 TRP A  85 " =    1.316
peak=    3.664 closest distance to " N   ASN A  39 " =    1.173
peak=    3.661 closest distance to " O   HOH Z 425 " =    1.705
peak=    3.654 closest distance to " CD1 TRP A 266 " =    1.286
peak=    3.649 closest distance to " NH1 ARG A 269 " =    0.983
peak=    3.648 closest distance to " CB  GLN A 194 " =    0.927
peak=    3.639 closest distance to " O   HOH Z   1 " =    2.661
peak=    3.639 closest distance to " CB  ALA A 137 " =    1.251
peak=    3.638 closest distance to " CG  PRO A 198 " =    1.295
peak=    3.636 closest distance to " O   HOH Z 433 " =    1.971
peak=    3.635 closest distance to " O   HOH Z 301 " =    1.605
peak=    3.621 closest distance to " CB  GLN A  88 " =    1.297
peak=    3.621 closest distance to " OD1 ASN A 217 " =    1.571
peak=    3.618 closest distance to " O   HOH Z 163 " =    1.998
peak=    3.618 closest distance to " O   HOH Z  54 " =    1.059
peak=    3.617 closest distance to " N   SER A 164 " =    0.995
peak=    3.614 closest distance to " O   VAL A 121 " =    0.911
peak=    3.608 closest distance to " CB  LYS A  76 " =    1.051
peak=    3.604 closest distance to " CB  ALA A 256 " =    1.196
peak=    3.604 closest distance to " O   GLU A  53 " =    0.934
peak=    3.603 closest distance to " O   HOH Z  78 " =    2.045
peak=    3.597 closest distance to " NH1AARG A 145 " =    1.129
peak=    3.597 closest distance to " O   HOH Z  89 " =    3.799
peak=    3.596 closest distance to " O   HOH Z  92 " =    1.217
peak=    3.590 closest distance to " O   HOH Z  57 " =    2.013
peak=    3.588 closest distance to " CG1 ILE A  33 " =    1.412
peak=    3.587 closest distance to " O   HOH Z  97 " =    2.049
peak=    3.586 closest distance to " O   HOH Z 221 " =    1.354
peak=    3.586 closest distance to " CB BVAL A  41 " =    1.259
peak=    3.586 closest distance to " O   HOH Z 418 " =    1.542
peak=    3.586 closest distance to " N   ALA A 256 " =    1.200
peak=    3.584 closest distance to " CB  GLU A 152 " =    1.299
peak=    3.579 closest distance to " O   HOH Z 128 " =    2.259
peak=    3.578 closest distance to " O   HOH Z 386 " =    2.321
peak=    3.573 closest distance to " O   HOH Z 420 " =    5.904
peak=    3.569 closest distance to " O   HOH Z  47 " =    1.941
peak=    3.569 closest distance to " O   ARG A 275 " =    0.792
peak=    3.568 closest distance to " O   HOH Z 108 " =    1.332
peak=    3.566 closest distance to " CG  PRO A 213 " =    1.387
peak=    3.563 closest distance to " CA  THR A 246 " =    1.302
peak=    3.560 closest distance to " O   HOH Z 406 " =    1.798
peak=    3.555 closest distance to " O   HOH Z 359 " =    2.072
peak=    3.555 closest distance to " O   HOH Z 374 " =    1.137
peak=    3.554 closest distance to " CA  ARG A  66 " =    1.005
peak=    3.552 closest distance to " CD1 LEU A   5 " =    1.388
peak=    3.551 closest distance to " NH1 ARG A  56 " =    1.226
peak=    3.550 closest distance to " O   GLN A  55 " =    0.863
peak=    3.549 closest distance to " NZ  LYS A 117 " =    3.120
peak=    3.542 closest distance to " O   HOH Z 126 " =    1.898
peak=    3.539 closest distance to " N   ASP A 231 " =    0.801
peak=    3.534 closest distance to " CB  MET A  40 " =    0.768
peak=    3.534 closest distance to " O   ASP A 124 " =    1.238
peak=    3.532 closest distance to " O   HOH Z  44 " =    1.664
peak=    3.531 closest distance to " CB  ARG A  56 " =    1.068
peak=    3.524 closest distance to " O   HOH Z 136 " =    1.414
peak=    3.521 closest distance to " C   GLY A  80 " =    1.272
peak=    3.521 closest distance to " CD  ARG A 159 " =    0.819
peak=    3.520 closest distance to " CD1 LEU A 101 " =    1.154
peak=    3.520 closest distance to " CB  ASP A 140 " =    0.882
peak=    3.519 closest distance to " O   HOH Z  40 " =    2.054
peak=    3.518 closest distance to " O   HOH Z 277 " =    1.879
peak=    3.518 closest distance to " O   HOH Z 141 " =    1.721
peak=    3.518 closest distance to " CB  PHE A  61 " =    0.970
peak=    3.518 closest distance to " CG  GLN A  88 " =    1.058
peak=    3.514 closest distance to " CD  PRO A 280 " =    0.961
peak=    3.511 closest distance to " CA  ASP A 124 " =    0.742
peak=    3.508 closest distance to " O   HOH Z 189 " =    2.900
peak=    3.505 closest distance to " CA  ILE A  33 " =    1.657
peak=    3.502 closest distance to " O   HOH Z 172 " =    2.178
peak=    3.496 closest distance to " ND2 ASN A 285 " =    1.056
peak=    3.495 closest distance to " O   HOH Z 118 " =    1.671
peak=    3.493 closest distance to " O   HOH Z 368 " =    1.268
peak=    3.492 closest distance to " O   HOH Z 215 " =    1.606
peak=    3.487 closest distance to " CA  LEU A 282 " =    1.206
peak=    3.481 closest distance to " N   HIS A 108 " =    1.836
peak=    3.481 closest distance to " O   HOH Z  78 " =    1.404
peak=    3.480 closest distance to " O   HOH Z 207 " =    2.645
peak=    3.476 closest distance to " O   PRO A 198 " =    1.596
peak=    3.476 closest distance to " CE1 PHE A 208 " =    1.170
peak=    3.466 closest distance to " N   ALA A 100 " =    0.926
peak=    3.466 closest distance to " O   HOH Z 303 " =    2.368
peak=    3.465 closest distance to " CZ  PHE A 218 " =    1.114
peak=    3.464 closest distance to " O   ASN A 301 " =    2.483
peak=    3.464 closest distance to " CG2 THR A 220 " =    1.061
peak=    3.463 closest distance to " OG  SER A  22 " =    2.780
peak=    3.461 closest distance to " O   HOH Z 132 " =    2.334
peak=    3.452 closest distance to " O   PHE A  16 " =    1.185
peak=    3.448 closest distance to " O   HOH Z 240 " =    2.320
peak=    3.441 closest distance to " OE1 GLN A  58 " =    5.751
peak=    3.439 closest distance to " O   HOH Z 184 " =    1.708
peak=    3.435 closest distance to " OD2 ASP A 286 " =    3.218
peak=    3.435 closest distance to " OD1 ASP A 238 " =    0.926
peak=    3.423 closest distance to " CB  GLU A 128 " =    1.188
peak=    3.423 closest distance to " O   HOH Z 186 " =    1.787
peak=    3.421 closest distance to " O   HOH Z 291 " =    1.371
peak=    3.419 closest distance to " N   GLU A  53 " =    1.534
peak=    3.418 closest distance to " CB  ALA A 242 " =    1.112
peak=    3.416 closest distance to " CD1 TRP A 274 " =    1.081
peak=    3.415 closest distance to " O   HOH Z 118 " =    1.745
peak=    3.411 closest distance to " O   HOH Z 149 " =    1.499
peak=    3.405 closest distance to " O   HOH Z 324 " =    1.545
peak=    3.397 closest distance to " NE AARG A 275 " =    1.470
peak=    3.396 closest distance to " CB  ALA A 248 " =    1.296
peak=    3.394 closest distance to " CB  ILE A 199 " =    1.141
peak=    3.393 closest distance to " O   HOH Z 174 " =    1.750
peak=    3.390 closest distance to " O   HOH Z 272 " =    1.349
peak=    3.389 closest distance to " OH  TYR A 247 " =    1.105
peak=    3.386 closest distance to " O   HOH Z  13 " =    1.903
peak=    3.386 closest distance to " O   GLY A  91 " =    1.231
peak=    3.385 closest distance to " O   HOH Z 108 " =    2.286
peak=    3.380 closest distance to " CG1 ILE A  49 " =    1.642
peak=    3.370 closest distance to " CB  LEU A  83 " =    0.746
peak=    3.370 closest distance to " CG  PRO A 243 " =    1.223
peak=    3.362 closest distance to " N   ARG A 275 " =    0.947
peak=    3.359 closest distance to " O   HOH Z 243 " =    1.228
peak=    3.351 closest distance to " CA  GLN A  55 " =    0.996
peak=    3.348 closest distance to " O   HOH Z  22 " =    2.671
peak=    3.342 closest distance to " O   HOH Z 327 " =    2.721
peak=    3.339 closest distance to " O   HOH Z  61 " =    1.565
peak=    3.329 closest distance to " O   HOH Z  63 " =    2.195
peak=    3.326 closest distance to " O   HOH Z 280 " =    3.028
peak=    3.321 closest distance to " CB  ASP A 124 " =    0.940
peak=    3.320 closest distance to " O   HOH Z 383 " =    1.950
peak=    3.318 closest distance to " CA  ASN A 127 " =    1.222
peak=    3.310 closest distance to " O   HOH Z 263 " =    2.322
peak=    3.303 closest distance to " CD  ARG A  14 " =    1.342
peak=    3.303 closest distance to " O   HOH Z 417 " =    1.259
peak=    3.301 closest distance to " NH2 ARG A 156 " =    1.126
peak=    3.297 closest distance to " O   HOH Z  37 " =    2.383
peak=    3.296 closest distance to " O   HOH Z  43 " =    2.007
peak=    3.294 closest distance to " CB  VAL A 202 " =    1.394
peak=    3.294 closest distance to " O   HOH Z 422 " =    2.570
peak=    3.289 closest distance to " O   HOH Z   6 " =    1.411
peak=    3.288 closest distance to " CB  SER A  26 " =    0.946
peak=    3.287 closest distance to " CG2 ILE A 106 " =    0.983
peak=    3.277 closest distance to " CD  LYS A 119 " =    1.201
peak=    3.275 closest distance to " O   HOH Z 217 " =    1.331
peak=    3.274 closest distance to " O   HOH Z 393 " =    3.743
peak=    3.274 closest distance to " CG  GLN A 278 " =    1.113
peak=    3.270 closest distance to " CD1 LEU A 300 " =    1.123
peak=    3.269 closest distance to " CB  MET A 105 " =    1.407
peak=    3.266 closest distance to " O   HOH Z 347 " =    1.280
peak=    3.264 closest distance to " O   HOH Z 427 " =    3.424
peak=    3.261 closest distance to " O   HOH Z 281 " =    4.074
peak=    3.257 closest distance to " O   HOH Z 155 " =    1.759
peak=    3.256 closest distance to " CB  LEU A 143 " =    1.147
peak=    3.254 closest distance to " CB  SER A  28 " =    1.086
peak=    3.253 closest distance to " CB  ALA A  34 " =    0.948
peak=    3.251 closest distance to " O   HOH Z 225 " =    1.917
peak=    3.250 closest distance to " O   HOH Z 258 " =    2.079
peak=    3.246 closest distance to " CB  SER A 141 " =    1.054
peak=    3.243 closest distance to " O   SER A 164 " =    1.565
peak=    3.242 closest distance to " O   HOH Z  94 " =    2.464
peak=    3.241 closest distance to " O   LYS A 289 " =    1.073
peak=    3.239 closest distance to " O   HOH Z  50 " =    3.615
peak=    3.237 closest distance to " O   HOH Z 119 " =    2.069
peak=    3.234 closest distance to " O   HOH Z 365 " =    3.043
peak=    3.231 closest distance to " OG  SER A 245 " =    1.606
peak=    3.228 closest distance to " CA  ARG A 195 " =    1.217
peak=    3.226 closest distance to " CB  LEU A 228 " =    1.196
peak=    3.224 closest distance to " CB  GLN A  73 " =    1.020
peak=    3.221 closest distance to " O   HOH Z  48 " =    2.070
peak=    3.219 closest distance to " O   HOH Z  66 " =    2.032
peak=    3.219 closest distance to " CE BMET A  47 " =    1.516
peak=    3.217 closest distance to " OE1 GLU A   2 " =    2.386
peak=    3.215 closest distance to " O   HOH Z 185 " =    1.706
peak=    3.215 closest distance to " O   HOH Z 151 " =    1.555
peak=    3.212 closest distance to " N   TYR A 247 " =    1.430
peak=    3.209 closest distance to " O   HOH Z 193 " =    1.780
peak=    3.207 closest distance to " NE2 GLN A  11 " =    1.095
peak=    3.202 closest distance to " O   HOH Z 135 " =    2.031
peak=    3.201 closest distance to " CA  ALA A 100 " =    1.263
peak=    3.197 closest distance to " O   HOH Z 167 " =    1.466
peak=    3.192 closest distance to " O   HOH Z 132 " =    1.179
peak=    3.192 closest distance to " O   HOH Z 290 " =    1.313
peak=    3.184 closest distance to " CA  ALA A 248 " =    1.277
peak=    3.183 closest distance to " O   HOH Z 350 " =    1.355
peak=    3.181 closest distance to " O   HOH Z 253 " =    1.390
peak=    3.177 closest distance to " O   HOH Z 221 " =    1.185
peak=    3.177 closest distance to " CA  ARG A 139 " =    1.525
peak=    3.176 closest distance to " O   HOH Z 332 " =    1.737
peak=    3.176 closest distance to " O   HOH Z 417 " =    3.589
peak=    3.174 closest distance to " O   HOH Z 261 " =    1.869
peak=    3.173 closest distance to " CB  TYR A 247 " =    1.020
peak=    3.166 closest distance to " CA  ASP A 191 " =    0.868
peak=    3.164 closest distance to " O   HOH Z 227 " =    1.577
peak=    3.159 closest distance to " CB  PHE A  59 " =    1.051
peak=    3.152 closest distance to " CA  MET A  40 " =    1.138
peak=    3.151 closest distance to " N   ASN A 110 " =    1.186
peak=    3.147 closest distance to " OH  TYR A 186 " =    1.092
peak=    3.146 closest distance to " O   HOH Z 258 " =    2.261
peak=    3.140 closest distance to " C   VAL A 265 " =    1.206
peak=    3.140 closest distance to " O   HOH Z  85 " =    2.190
peak=    3.135 closest distance to " O   HOH Z  38 " =    3.604
peak=    3.135 closest distance to " CE  MET A 188 " =    1.441
peak=    3.123 closest distance to " O   HOH Z  58 " =    1.837
peak=    3.122 closest distance to " OD1 ASN A  60 " =    0.876
peak=    3.120 closest distance to " O   LEU A 282 " =    1.114
peak=    3.120 closest distance to " CA  ARG A 102 " =    1.501
peak=    3.118 closest distance to " CB  LYS A 193 " =    1.090
peak=    3.116 closest distance to " O   HOH Z 216 " =    2.597
peak=    3.107 closest distance to " CA  TRP A 274 " =    1.182
peak=    3.103 closest distance to " O   HOH Z 424 " =    3.444
peak=    3.101 closest distance to " O   HOH Z 211 " =    2.110
peak=    3.100 closest distance to " O   HOH Z 282 " =    2.511
peak=    3.093 closest distance to " O   HOH Z  21 " =    1.960
peak=    3.087 closest distance to " CD  PRO A 213 " =    0.973
peak=    3.087 closest distance to " CG  GLN A 205 " =    1.326
peak=    3.086 closest distance to " O   HOH Z 368 " =    1.049
peak=    3.074 closest distance to " O   HOH Z 298 " =    2.563
peak=    3.069 closest distance to " CA  VAL A  41 " =    0.804
peak=    3.069 closest distance to " CA  GLN A 223 " =    0.856
peak=    3.060 closest distance to " O   ALA A 292 " =    1.601
peak=    3.060 closest distance to " CB  LEU A 261 " =    1.175
peak=    3.057 closest distance to " O   HOH Z 250 " =    2.298
peak=    3.054 closest distance to " CB  ILE A 120 " =    1.315
peak=    3.048 closest distance to " CA  LYS A 181 " =    0.909
peak=    3.046 closest distance to " CG  PRO A 198 " =    1.792
peak=    3.040 closest distance to " CA  GLY A  75 " =    1.312
peak=    3.039 closest distance to " NZ  LYS A 181 " =    0.905
peak=    3.039 closest distance to " CB  ASP A 140 " =    0.790
peak=    3.039 closest distance to " N   GLY A 111 " =    1.318
peak=    3.038 closest distance to " O   HOH Z 153 " =    1.834
peak=    3.026 closest distance to " CG ALYS A 290 " =    1.176

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 226         
Filter by distance & map next to the model:
   mapped sites are within: 0.348 - 5.473
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 223 from: 226
   mapped sites are within: 0.717 - 5.473

peak=   -5.037 closest distance to " CD  ARG A 138 " =    1.173
peak=   -5.034 closest distance to " N   ARG A 275 " =    0.838
peak=   -4.697 closest distance to " CG2 VAL A 230 " =    1.024
peak=   -4.588 closest distance to " NH2 ARG A  66 " =    1.017
peak=   -4.562 closest distance to " O   VAL A 121 " =    0.894
peak=   -4.550 closest distance to " O   HOH Z 222 " =    1.226
peak=   -4.529 closest distance to " O   HOH Z 166 " =    1.604
peak=   -4.520 closest distance to " CD2 PHE A  59 " =    2.468
peak=   -4.487 closest distance to " O   HOH Z  52 " =    2.419
peak=   -4.468 closest distance to " CA  GLU A 277 " =    1.103
peak=   -4.416 closest distance to " O   HOH Z 151 " =    1.053
peak=   -4.249 closest distance to " O   HOH Z 210 " =    0.883
peak=   -4.243 closest distance to " OG ASER A 134 " =    1.149
peak=   -4.232 closest distance to " O   HOH Z  13 " =    1.290
peak=   -4.216 closest distance to " CD  LYS A 289 " =    2.424
peak=   -4.189 closest distance to " CB  ALA A 291 " =    2.521
peak=   -4.132 closest distance to " O   HOH Z 411 " =    4.707
peak=   -4.093 closest distance to " CE  MET A  93 " =    1.079
peak=   -4.093 closest distance to " C   GLN A  55 " =    1.134
peak=   -4.065 closest distance to " NE2 GLN A  55 " =    2.507
peak=   -4.032 closest distance to " ND2 ASN A 285 " =    2.509
peak=   -3.999 closest distance to " CG  ARG A 138 " =    0.857
peak=   -3.987 closest distance to " C   THR A 279 " =    1.286
peak=   -3.968 closest distance to " O   ARG A 275 " =    0.897
peak=   -3.959 closest distance to " CA  GLY A  23 " =    2.197
peak=   -3.952 closest distance to " O   HOH Z 400 " =    1.089
peak=   -3.946 closest distance to " CA  ASP A 298 " =    1.055
peak=   -3.933 closest distance to " N   ASP A 272 " =    1.170
peak=   -3.933 closest distance to " OH  TYR A 169 " =    1.028
peak=   -3.919 closest distance to " N   SER A 134 " =    1.205
peak=   -3.918 closest distance to " N   GLN A  58 " =    1.399
peak=   -3.904 closest distance to " O   HOH Z 290 " =    0.954
peak=   -3.882 closest distance to " O   HOH Z 231 " =    1.356
peak=   -3.869 closest distance to " CE2 TYR A 293 " =    2.619
peak=   -3.858 closest distance to " O   HOH Z  38 " =    0.783
peak=   -3.846 closest distance to " O   HOH Z 117 " =    0.995
peak=   -3.844 closest distance to " O   HOH Z 246 " =    0.948
peak=   -3.823 closest distance to " O   HOH Z 231 " =    1.129
peak=   -3.822 closest distance to " CG  ASP A 231 " =    0.758
peak=   -3.798 closest distance to " CA  ASN A 127 " =    0.978
peak=   -3.797 closest distance to " CA  SER A 164 " =    1.838
peak=   -3.790 closest distance to " O   GLY A 136 " =    2.638
peak=   -3.777 closest distance to " O   HOH Z  19 " =    1.848
peak=   -3.775 closest distance to " CD1 PHE A  59 " =    1.978
peak=   -3.762 closest distance to " O   HOH Z 124 " =    1.160
peak=   -3.749 closest distance to " OG  SER A 276 " =    1.012
peak=   -3.746 closest distance to " O   HOH Z 102 " =    1.581
peak=   -3.733 closest distance to " O   HOH Z 184 " =    0.737
peak=   -3.727 closest distance to " O   HOH Z 186 " =    1.211
peak=   -3.726 closest distance to " CG  ARG A 269 " =    2.411
peak=   -3.722 closest distance to " O   HOH Z 113 " =    2.156
peak=   -3.703 closest distance to " CB  GLN A  55 " =    1.429
peak=   -3.696 closest distance to " O   HOH Z  71 " =    0.835
peak=   -3.689 closest distance to " O   PRO A 198 " =    1.291
peak=   -3.688 closest distance to " O   HOH Z 221 " =    1.160
peak=   -3.678 closest distance to " N   ALA A 226 " =    2.235
peak=   -3.677 closest distance to " O   HOH Z 118 " =    4.962
peak=   -3.665 closest distance to " O   HOH Z 396 " =    1.706
peak=   -3.657 closest distance to " CG  GLN A  88 " =    0.822
peak=   -3.654 closest distance to " OG1 THR A   4 " =    1.767
peak=   -3.653 closest distance to " O   HOH Z 430 " =    1.244
peak=   -3.640 closest distance to " O   HOH Z 384 " =    1.742
peak=   -3.623 closest distance to " CB  ALA A 161 " =    2.662
peak=   -3.620 closest distance to " OD2 ASP A 171 " =    2.016
peak=   -3.618 closest distance to " N   MET A 105 " =    2.916
peak=   -3.612 closest distance to " C   PRO A  54 " =    1.252
peak=   -3.610 closest distance to " OG  SER A  97 " =    2.297
peak=   -3.610 closest distance to " CE3 TRP A 150 " =    2.018
peak=   -3.600 closest distance to " CA  GLY A 203 " =    2.347
peak=   -3.589 closest distance to " O   HOH Z  60 " =    1.848
peak=   -3.589 closest distance to " CG2 ILE A  49 " =    2.596
peak=   -3.588 closest distance to " O   GLY A 118 " =    2.356
peak=   -3.586 closest distance to " O   HOH Z 185 " =    2.091
peak=   -3.586 closest distance to " CG2BVAL A  41 " =    2.530
peak=   -3.582 closest distance to " O   TYR A  15 " =    1.437
peak=   -3.581 closest distance to " CB  ALA A 227 " =    2.444
peak=   -3.580 closest distance to " O   ASN A  60 " =    1.139
peak=   -3.575 closest distance to " O   HOH Z 132 " =    1.131
peak=   -3.569 closest distance to " CD  GLN A  77 " =    0.983
peak=   -3.564 closest distance to " CE2 TRP A  85 " =    1.041
peak=   -3.554 closest distance to " C   GLY A  91 " =    1.622
peak=   -3.546 closest distance to " O   HOH Z  55 " =    2.416
peak=   -3.536 closest distance to " OG1 THR A  82 " =    2.108
peak=   -3.530 closest distance to " O   HOH Z 177 " =    1.462
peak=   -3.529 closest distance to " C   ASN A 187 " =    1.791
peak=   -3.527 closest distance to " CG  GLU A  53 " =    1.440
peak=   -3.524 closest distance to " O   HOH Z 183 " =    1.226
peak=   -3.518 closest distance to " OE2 GLU A   2 " =    1.659
peak=   -3.517 closest distance to " ND2 ASN A  60 " =    1.612
peak=   -3.517 closest distance to " C   VAL A 265 " =    0.952
peak=   -3.504 closest distance to " O   HOH Z  17 " =    1.212
peak=   -3.502 closest distance to " N   ALA A  43 " =    2.492
peak=   -3.501 closest distance to " CG  MET A 105 " =    0.832
peak=   -3.500 closest distance to " C   LEU A 101 " =    1.008
peak=   -3.499 closest distance to " CD2 LEU A 237 " =    2.623
peak=   -3.490 closest distance to " NH2AARG A 275 " =    5.303
peak=   -3.464 closest distance to " O   HOH Z 423 " =    0.909
peak=   -3.463 closest distance to " O   VAL A  67 " =    2.419
peak=   -3.456 closest distance to " O   HOH Z 275 " =    1.511
peak=   -3.452 closest distance to " CB  ALA A  43 " =    2.648
peak=   -3.444 closest distance to " OG  SER A  32 " =    1.179
peak=   -3.444 closest distance to " O   HOH Z 400 " =    0.798
peak=   -3.438 closest distance to " O   ASN A 170 " =    0.961
peak=   -3.428 closest distance to " O   HOH Z 179 " =    2.247
peak=   -3.425 closest distance to " CE  MET A 188 " =    2.321
peak=   -3.420 closest distance to " NE2 GLN A  88 " =    0.877
peak=   -3.420 closest distance to " O   ALA A   7 " =    1.731
peak=   -3.413 closest distance to " O  BHOH Z  74 " =    1.492
peak=   -3.412 closest distance to " OE2 GLU A 277 " =    2.700
peak=   -3.407 closest distance to " O   HOH Z 277 " =    0.854
peak=   -3.400 closest distance to " O   HOH Z 426 " =    0.901
peak=   -3.395 closest distance to " CB  LEU A 167 " =    2.149
peak=   -3.394 closest distance to " CD  LYS A 119 " =    0.912
peak=   -3.387 closest distance to " NH2 ARG A 156 " =    1.139
peak=   -3.385 closest distance to " CD2 LEU A 167 " =    1.725
peak=   -3.383 closest distance to " CD  ARG A 259 " =    1.833
peak=   -3.382 closest distance to " O   HOH Z  84 " =    0.822
peak=   -3.381 closest distance to " N   THR A 235 " =    1.191
peak=   -3.374 closest distance to " O   HOH Z 112 " =    2.906
peak=   -3.367 closest distance to " CG1 VAL A 296 " =    1.492
peak=   -3.363 closest distance to " CG  GLN A  58 " =    1.245
peak=   -3.362 closest distance to " OD2 ASP A 286 " =    2.625
peak=   -3.360 closest distance to " N   LYS A 166 " =    2.022
peak=   -3.360 closest distance to " NH1 ARG A 195 " =    0.912
peak=   -3.357 closest distance to " O   HOH Z 335 " =    1.065
peak=   -3.357 closest distance to " CB  SER A 146 " =    2.168
peak=   -3.356 closest distance to " OE1 GLN A  88 " =    1.076
peak=   -3.356 closest distance to " CB  PRO A 163 " =    2.827
peak=   -3.354 closest distance to " CB  PHE A 130 " =    1.216
peak=   -3.353 closest distance to " OD2 ASP A 298 " =    1.071
peak=   -3.345 closest distance to " O   HOH Z  91 " =    1.846
peak=   -3.344 closest distance to " O   HOH Z 385 " =    3.970
peak=   -3.343 closest distance to " NE2 HIS A  86 " =    0.870
peak=   -3.342 closest distance to " O   HOH Z 380 " =    4.233
peak=   -3.335 closest distance to " O   HOH Z   5 " =    2.024
peak=   -3.328 closest distance to " O   HOH Z 157 " =    3.665
peak=   -3.323 closest distance to " N   LEU A 261 " =    1.544
peak=   -3.321 closest distance to " N   GLY A  17 " =    1.565
peak=   -3.319 closest distance to " CD  GLU A 236 " =    1.007
peak=   -3.319 closest distance to " O   HOH Z 417 " =    0.749
peak=   -3.316 closest distance to " OE2 GLU A  53 " =    1.000
peak=   -3.314 closest distance to " O   HOH Z 198 " =    1.497
peak=   -3.314 closest distance to " O   HOH Z  69 " =    0.717
peak=   -3.310 closest distance to " O   HOH Z 124 " =    1.424
peak=   -3.308 closest distance to " NE1 TRP A 150 " =    2.239
peak=   -3.306 closest distance to " O   HOH Z 295 " =    1.154
peak=   -3.299 closest distance to " CD1 ILE A  33 " =    1.716
peak=   -3.297 closest distance to " O   SER A 135 " =    1.805
peak=   -3.295 closest distance to " CG1 VAL A  78 " =    2.252
peak=   -3.291 closest distance to " O   ALA A 161 " =    1.467
peak=   -3.288 closest distance to " OD1 ASN A 148 " =    1.310
peak=   -3.288 closest distance to " CD  GLN A  88 " =    0.903
peak=   -3.284 closest distance to " O   HOH Z  37 " =    2.143
peak=   -3.281 closest distance to " O   HOH Z  31 " =    2.320
peak=   -3.280 closest distance to " N   SER A   3 " =    2.547
peak=   -3.278 closest distance to " O   HOH Z 272 " =    0.836
peak=   -3.277 closest distance to " O   HOH Z 274 " =    2.755
peak=   -3.277 closest distance to " CG  ASP A  50 " =    2.238
peak=   -3.276 closest distance to " OG  SER A  28 " =    2.263
peak=   -3.276 closest distance to " O   HOH Z 351 " =    1.408
peak=   -3.272 closest distance to " CA  ALA A 114 " =    1.124
peak=   -3.265 closest distance to " O   HOH Z  93 " =    2.504
peak=   -3.264 closest distance to " CA  ARG A  24 " =    1.425
peak=   -3.261 closest distance to " O   HOH Z 166 " =    2.121
peak=   -3.258 closest distance to " CB  SER A  63 " =    3.249
peak=   -3.255 closest distance to " CB  ALA A 291 " =    2.074
peak=   -3.255 closest distance to " O   MET A  47 " =    2.372
peak=   -3.253 closest distance to " CB  ALA A 100 " =    2.163
peak=   -3.253 closest distance to " O   HOH Z 120 " =    0.903
peak=   -3.249 closest distance to " OG  SER A  87 " =    1.618
peak=   -3.248 closest distance to " O   HOH Z 308 " =    1.052
peak=   -3.247 closest distance to " O   HOH Z  37 " =    1.552
peak=   -3.246 closest distance to " O   HOH Z 369 " =    2.403
peak=   -3.241 closest distance to " CG  GLU A   2 " =    1.486
peak=   -3.241 closest distance to " OD1 ASP A 298 " =    2.228
peak=   -3.235 closest distance to " O   HOH Z  11 " =    1.332
peak=   -3.233 closest distance to " O   HOH Z 292 " =    4.499
peak=   -3.231 closest distance to " CD2 HIS A 115 " =    0.880
peak=   -3.227 closest distance to " N   PHE A  61 " =    0.979
peak=   -3.226 closest distance to " O   HOH Z  37 " =    3.697
peak=   -3.214 closest distance to " O   HOH Z 297 " =    3.733
peak=   -3.214 closest distance to " CD  ARG A  14 " =    3.114
peak=   -3.210 closest distance to " O   HOH Z 329 " =    1.567
peak=   -3.208 closest distance to " O   GLY A 196 " =    1.255
peak=   -3.205 closest distance to " O   HOH Z 221 " =    1.427
peak=   -3.205 closest distance to " CB  CYS A 254 " =    2.133
peak=   -3.202 closest distance to " SG  CYS A 254 " =    2.905
peak=   -3.199 closest distance to " CG1 VAL A 112 " =    2.644
peak=   -3.194 closest distance to " O   HOH Z 389 " =    1.368
peak=   -3.193 closest distance to " O   ASP A 253 " =    1.792
peak=   -3.193 closest distance to " NZ  LYS A 119 " =    1.389
peak=   -3.189 closest distance to " O   ALA A   1 " =    2.126
peak=   -3.188 closest distance to " CD2 TRP A 274 " =    2.395
peak=   -3.187 closest distance to " O   HOH Z 174 " =    1.335
peak=   -3.187 closest distance to " O   HOH Z  98 " =    1.711
peak=   -3.187 closest distance to " CD2 LEU A 237 " =    2.343
peak=   -3.185 closest distance to " O   HOH Z 388 " =    1.806
peak=   -3.183 closest distance to " N   THR A 264 " =    1.402
peak=   -3.175 closest distance to " CG  PRO A 213 " =    1.291
peak=   -3.174 closest distance to " NH1 ARG A 138 " =    1.082
peak=   -3.173 closest distance to " CD1 TYR A 247 " =    2.355
peak=   -3.170 closest distance to " O   HOH Z  43 " =    2.030
peak=   -3.165 closest distance to " SG  CYS A 168 " =    1.106
peak=   -3.165 closest distance to " O   PHE A  61 " =    0.731
peak=   -3.160 closest distance to " CD2 PHE A  61 " =    2.139
peak=   -3.154 closest distance to " O   GLN A  94 " =    1.944
peak=   -3.152 closest distance to " CD  PRO A  54 " =    2.175
peak=   -3.150 closest distance to " CA  GLU A  37 " =    1.282
peak=   -3.146 closest distance to " O   HOH Z 417 " =    0.953
peak=   -3.144 closest distance to " O   HOH Z 402 " =    1.288
peak=   -3.132 closest distance to " O   HOH Z  50 " =    1.575
peak=   -3.121 closest distance to " CD  PRO A 213 " =    2.367
peak=   -3.115 closest distance to " O   HOH Z 292 " =    1.929
peak=   -3.103 closest distance to " O   HOH Z  30 " =    0.835
peak=   -3.098 closest distance to " CD1 TRP A 274 " =    1.193
peak=   -3.092 closest distance to " CB  ALA A 114 " =    2.347
peak=   -3.085 closest distance to " O   VAL A  72 " =    1.111
peak=   -3.076 closest distance to " CD1 LEU A  25 " =    2.609
peak=   -3.059 closest distance to " NE2 GLN A  73 " =    1.277
peak=   -3.057 closest distance to " O   HOH Z 393 " =    1.473
peak=   -3.048 closest distance to " O   HOH Z 393 " =    5.473
peak=   -3.043 closest distance to " O   HOH Z  40 " =    3.590
peak=   -3.018 closest distance to " OG1 THR A 157 " =    1.564

================= 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    :  0.5079 0.5004   6.307608e+00   6.296598e+00
   1_bss:  0.5012 0.4902   6.304989e+00   6.292948e+00
   1_xyz:  0.4467 0.4649   6.241799e+00   6.269633e+00
   1_adp:  0.4105 0.4582   6.199521e+00   6.257558e+00
   1_occ:  0.4099 0.4585   6.198398e+00   6.257507e+00
   2_bss:  0.4091 0.4549   6.200256e+00   6.257616e+00
   2_xyz:  0.3469 0.4207   6.099448e+00   6.214131e+00
   2_adp:  0.3335 0.4092   6.074560e+00   6.197372e+00
   2_occ:  0.3332 0.4097   6.074363e+00   6.197905e+00
   3_bss:  0.3328 0.4074   6.074840e+00   6.197630e+00
   3_xyz:  0.2720 0.3338   5.904964e+00   6.063354e+00
   3_adp:  0.2521 0.3161   5.847709e+00   6.015445e+00
   3_occ:  0.2518 0.3153   5.846795e+00   6.014751e+00
   4_bss:  0.2504 0.3127   5.845076e+00   6.012172e+00
   4_xyz:  0.1883 0.2454   5.590593e+00   5.793354e+00
   4_adp:  0.1717 0.2261   5.511571e+00   5.719470e+00
   4_occ:  0.1715 0.2259   5.510500e+00   5.718379e+00
   5_bss:  0.1712 0.2259   5.512522e+00   5.719879e+00
   5_xyz:  0.1516 0.2001   5.405112e+00   5.611933e+00
   5_adp:  0.1456 0.1979   5.383076e+00   5.600597e+00
   5_occ:  0.1455 0.1978   5.382811e+00   5.600404e+00
   5_bss:  0.1458 0.1983   5.384836e+00   5.602163e+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:  0.294   4.661   8.667  10.224   6.886   0.000   0.000   0.000
   1_xyz:  0.294   4.661   8.667  10.224   6.886   0.000   0.000   0.000
   1_adp:  0.294   4.661   8.667  10.224   6.886   0.000   0.000   0.000
   1_occ:  0.294   4.661   8.667  10.224   6.886   0.000   0.000   0.000
   2_bss:  0.293  31.754   5.376   6.547   4.671   0.000   0.000   0.000
   2_xyz:  0.293  31.754   5.376   6.547   4.671   0.000   0.000   0.000
   2_adp:  0.293  31.754   5.376   6.547   4.671   0.000   0.000   0.000
   2_occ:  0.293  31.754   5.376   6.547   4.671   0.000   0.000   0.000
   3_bss:  0.301  61.803   3.403   4.306   2.938   0.000   0.000   0.000
   3_xyz:  0.301  61.803   3.403   4.306   2.938   0.000   0.000   0.000
   3_adp:  0.301  61.803   3.403   4.306   2.938   0.000   0.000   0.000
   3_occ:  0.301  61.803   3.403   4.306   2.938   0.000   0.000   0.000
   4_bss:  0.315  61.803   1.770   2.471   1.295   0.000   0.000   0.000
   4_xyz:  0.315  61.803   1.770   2.471   1.295   0.000   0.000   0.000
   4_adp:  0.315  61.803   1.770   2.471   1.295   0.000   0.000   0.000
   4_occ:  0.315  61.803   1.770   2.471   1.295   0.000   0.000   0.000
   5_bss:  0.324  59.637   0.747   1.328   0.839   0.000   0.000   0.000
   5_xyz:  0.324  59.637   0.747   1.328   0.839   0.000   0.000   0.000
   5_adp:  0.324  59.637   0.747   1.328   0.839   0.000   0.000   0.000
   5_occ:  0.324  59.637   0.747   1.328   0.839   0.000   0.000   0.000
   5_bss:  0.323  60.872  -0.213   0.240  -0.027   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.034 0.3279  0.3881    82509.512
   1_bss:  65.303 0.3225  0.4793    80237.984
   1_xyz:  60.992 0.3772  0.5478    70171.498
   1_adp:  57.882 0.4175  0.6733    65400.870
   1_occ:  57.911 0.4170  0.6708    65369.509
   2_bss:  57.876 0.4174  0.6133    65319.674
   2_xyz:  50.863 0.5066  0.7525    54673.562
   2_adp:  47.899 0.5444  0.8017    50524.805
   2_occ:  47.898 0.5444  0.8017    50547.826
   3_bss:  47.687 0.5469  0.7536    50215.632
   3_xyz:  36.358 0.6844  0.9134    31503.064
   3_adp:  33.338 0.7199  0.9424    27533.871
   3_occ:  33.291 0.7204  0.9426    27452.330
   4_bss:  33.115 0.7222  0.8903    27155.407
   4_xyz:  24.569 0.8144  0.9631    15509.009
   4_adp:  22.118 0.8399  0.9709    13111.838
   4_occ:  22.083 0.8403  0.9708    13089.865
   5_bss:  22.111 0.8403  0.9421    13150.937
   5_xyz:  19.229 0.8687  0.9622    10341.832
   5_adp:  18.899 0.8720  0.9625    10152.519
   5_occ:  18.890 0.8721  0.9624    10152.712
   5_bss:  18.913 0.8720  0.9540    10203.852
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4153e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4153e+01
   1_xyz:   1.845  0.015  0.114 18.372  0.008  4.124   1.6682e-01
   1_adp:   1.845  0.015  0.114 18.372  0.008  4.124   1.6682e-01
   1_occ:   1.845  0.015  0.114 18.372  0.008  4.124   1.6682e-01
   2_bss:   1.845  0.015  0.114 18.372  0.008  4.124   1.6682e-01
   2_xyz:   1.290  0.009  0.088 16.786  0.005  4.110   1.0451e-01
   2_adp:   1.290  0.009  0.088 16.786  0.005  4.110   1.0451e-01
   2_occ:   1.290  0.009  0.088 16.786  0.005  4.110   1.0451e-01
   3_bss:   1.290  0.009  0.088 16.786  0.005  4.110   1.0451e-01
   3_xyz:   1.259  0.009  0.091 15.842  0.005  4.114   8.7417e-02
   3_adp:   1.259  0.009  0.091 15.842  0.005  4.114   8.7417e-02
   3_occ:   1.259  0.009  0.091 15.842  0.005  4.114   8.7417e-02
   4_bss:   1.259  0.009  0.091 15.842  0.005  4.114   8.7417e-02
   4_xyz:   1.229  0.010  0.086 15.985  0.005  4.114   9.0237e-02
   4_adp:   1.229  0.010  0.086 15.985  0.005  4.114   9.0237e-02
   4_occ:   1.229  0.010  0.086 15.985  0.005  4.114   9.0237e-02
   5_bss:   1.229  0.010  0.086 15.985  0.005  4.114   9.0237e-02
   5_xyz:   1.010  0.007  0.076 15.532  0.003  4.122   6.2980e-02
   5_adp:   1.010  0.007  0.076 15.532  0.003  4.122   6.2980e-02
   5_occ:   1.010  0.007  0.076 15.532  0.003  4.122   6.2980e-02
   5_bss:   1.010  0.007  0.076 15.532  0.003  4.122   6.2980e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0185e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0185e+00
   1_xyz:  16.245  0.185  0.521 87.703  0.052  2.150   1.1106e-01
   1_adp:  16.245  0.185  0.521 87.703  0.052  2.150   1.1106e-01
   1_occ:  16.245  0.185  0.521 87.703  0.052  2.150   1.1106e-01
   2_bss:  16.245  0.185  0.521 87.703  0.052  2.150   1.1106e-01
   2_xyz:   7.824  0.091  0.273 87.036  0.041  2.013   6.5264e-02
   2_adp:   7.824  0.091  0.273 87.036  0.041  2.013   6.5264e-02
   2_occ:   7.824  0.091  0.273 87.036  0.041  2.013   6.5264e-02
   3_bss:   7.824  0.091  0.273 87.036  0.041  2.013   6.5264e-02
   3_xyz:   9.003  0.100  0.326 77.745  0.029  2.253   6.6434e-02
   3_adp:   9.003  0.100  0.326 77.745  0.029  2.253   6.6434e-02
   3_occ:   9.003  0.100  0.326 77.745  0.029  2.253   6.6434e-02
   4_bss:   9.003  0.100  0.326 77.745  0.029  2.253   6.6434e-02
   4_xyz:   8.404  0.069  0.274 81.084  0.043  2.133   6.8859e-02
   4_adp:   8.404  0.069  0.274 81.084  0.043  2.133   6.8859e-02
   4_occ:   8.404  0.069  0.274 81.084  0.043  2.133   6.8859e-02
   5_bss:   8.404  0.069  0.274 81.084  0.043  2.133   6.8859e-02
   5_xyz:   8.128  0.059  0.382 89.664  0.041  2.332   3.7890e-02
   5_adp:   8.128  0.059  0.382 89.664  0.041  2.332   3.7890e-02
   5_occ:   8.128  0.059  0.382 89.664  0.041  2.332   3.7890e-02
   5_bss:   8.128  0.059  0.382 89.664  0.041  2.332   3.7890e-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: 137.93   0.00  16.53  81.37   0.00  14.72 137.93   0.00  26.37
   1_occ: 137.93   0.00  16.53  81.37   0.00  14.72 137.93   0.00  26.37
   2_bss: 137.93   0.00  16.53  81.37   0.00  14.72 137.93   0.00  26.37
   2_xyz: 137.93   0.00  16.53  81.37   0.00  14.72 137.93   0.00  26.37
   2_adp: 134.75   0.00  15.12  81.64   0.00  12.61 134.75   0.00  28.80
   2_occ: 134.75   0.00  15.12  81.64   0.00  12.61 134.75   0.00  28.80
   3_bss: 134.75   0.00  15.12  81.64   0.00  12.61 134.75   0.00  28.80
   3_xyz: 134.75   0.00  15.12  81.64   0.00  12.61 134.75   0.00  28.80
   3_adp: 122.71   0.00  15.33  80.92   0.00  11.65 122.71   1.21  35.38
   3_occ: 122.71   0.00  15.33  80.92   0.00  11.65 122.71   1.21  35.38
   4_bss: 122.71   0.00  15.33  80.92   0.00  11.65 122.71   1.21  35.38
   4_xyz: 122.71   0.00  15.33  80.92   0.00  11.65 122.71   1.21  35.38
   4_adp: 114.61   0.00  15.05  90.25   0.00  10.74 114.61   2.83  38.52
   4_occ: 114.61   0.00  15.05  90.25   0.00  10.74 114.61   2.83  38.52
   5_bss: 114.61   0.00  15.05  90.25   0.00  10.74 114.61   2.83  38.52
   5_xyz: 114.61   0.00  15.05  90.25   0.00  10.74 114.61   2.83  38.52
   5_adp: 108.48   0.00  15.30  95.17   0.00  10.62 108.48   2.45  40.80
   5_occ: 108.48   0.00  15.30  95.17   0.00  10.62 108.48   2.45  40.80
   5_bss: 109.21   0.72  16.03  95.89   0.72  11.34 109.21   3.18  41.53
------------------------------------------------------------------------
 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:    1.162    0.023    0.419
   1_adp:    1.162    0.023    0.419
   1_occ:    1.162    0.023    0.419
   2_bss:    1.162    0.023    0.419
   2_xyz:    1.858    0.040    0.588
   2_adp:    1.858    0.040    0.588
   2_occ:    1.858    0.040    0.588
   3_bss:    1.858    0.040    0.588
   3_xyz:    2.019    0.083    0.731
   3_adp:    2.019    0.083    0.731
   3_occ:    2.019    0.083    0.731
   4_bss:    2.019    0.083    0.731
   4_xyz:    2.059    0.081    0.871
   4_adp:    2.059    0.081    0.871
   4_occ:    2.059    0.081    0.871
   5_bss:    2.059    0.081    0.871
   5_xyz:    1.997    0.076    0.900
   5_adp:    1.997    0.076    0.900
   5_occ:    1.997    0.076    0.900
   5_bss:    1.997    0.076    0.900
------------------------------------------------------------------------

CPU time actual refinement: 301.41


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/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_1311/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1311/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 301.28 
  Macro-tasks:
    bulk solvent and scale       = 36.20  
    individual site refinement   = 131.29 
    weights calculation          = 27.99  
    collect and process          = 5.28   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 200.88 
  Micro-tasks:
    mask                            = 2.62   
    f_calc                          = 95.82  
    alpha_beta                      = 6.81   
    target                          = 0.96   
    gradients_wrt_atomic_parameters = 104.40 
    fmodel                         = 5.98   
    r_factors                      = 0.20   
    phase_errors                   = 8.04   
    foms                           = 0.25   
    TOTAL for micro-tasks          = 225.08 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.245 micro seconds
Total CPU time: 5.22 minutes
from_scatterers_fft:    617 calls, 95.48 s
gradients_fft:          563 calls, 93.06 s

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

# Date 2008-01-16 Time 03:42:55 PST -0800 (1200483775.97 s)
Start R-work = 0.5079, R-free = 0.5004 (no bulk solvent and anisotropic scale)
Final R-work = 0.1606, R-free = 0.2142 (no bulk solvent and anisotropic scale)

Start R-work = 0.5012, R-free = 0.4902
Final R-work = 0.1458, R-free = 0.1983