# Date 2008-01-16 Time 02:27:15 PST -0800 (1200479235.58 s)
#phil __OFF__

Command line arguments: "../838.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 = 25407
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 838

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 48.1033, 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: 2.75, per 1000 atoms: 0.97


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 48.1033, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0043 1.9715
Completeness in resolution range: 0.9317
Completeness with d_max=infinity: 0.928917

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0043
                             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: (70.6012, 48.1033, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0043 1.9715
Completeness in resolution range: 0.9317
Completeness with d_max=infinity: 0.928917

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0047 -  4.2189 [2211/2240]  1989   222  10.0%
  bin  2:  4.2189 -  3.3611 [2110/2133]  1901   209   9.9%
  bin  3:  3.3611 -  2.9399 [2083/2108]  1872   211  10.1%
  bin  4:  2.9399 -  2.6727 [2074/2090]  1870   204   9.8%
  bin  5:  2.6727 -  2.4821 [2072/2116]  1863   209  10.1%
  bin  6:  2.4821 -  2.3363 [2051/2079]  1853   198   9.7%
  bin  7:  2.3363 -  2.2197 [2018/2054]  1815   203  10.1%
  bin  8:  2.2197 -  2.1233 [2030/2072]  1823   207  10.2%
  bin  9:  2.1233 -  2.0418 [2013/2070]  1806   207  10.3%
  bin 10:  2.0418 -  1.9715 [ 927/2063]   838    89   9.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/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: 0.12 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:
        1.45 -     2.14: 11
        2.14 -     2.83: 954
        2.83 -     3.52: 4387
        3.52 -     4.21: 9244
        4.21 -     4.90: 13579
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.450 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.461 3.040 -x+1/2,-y+1,z-1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.626 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.770 3.120 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28170 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_838/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/model_refine_001.geo

CPU time processing inputs: 7.73


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 48.10325 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 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4995   r_free= 0.4932   ksol= 0.00   Bsol= 0.00   scale= 0.773    |
|                                                                             |
| 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:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.302687                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7058 0.99   1433  163 0.4180 0.4313      6.6387      6.6561|
|  2:  4.7058 -  3.7544 0.99   1377  147 0.4347 0.4612      6.8595       6.876|
|  3:  3.7544 -  3.2855 0.99   1348  153 0.4814 0.4287      6.7199      6.6826|
|  4:  3.2855 -  2.9877 0.99   1345  147 0.4862 0.4568      6.5375      6.5045|
|  5:  2.9877 -  2.7750 0.99   1336  148 0.5345 0.5515      6.3854      6.3757|
|  6:  2.7750 -  2.6123 0.99   1326  149 0.5271 0.4807      6.2931      6.1888|
|  7:  2.6123 -  2.4821 0.98   1330  148 0.5202 0.4688      6.2624      6.2051|
|  8:  2.4821 -  2.3745 0.98   1310  144 0.5219 0.5584      6.1539      6.1735|
|  9:  2.3745 -  2.2834 0.99   1320  143 0.5624 0.5532      6.1445      6.1362|
| 10:  2.2834 -  2.2048 0.98   1307  148 0.5205 0.5455      6.0969      6.1452|
| 11:  2.2048 -  2.1361 0.97   1289  143 0.5277 0.5344      6.0406      6.0125|
| 12:  2.1361 -  2.0752 0.99   1299  149 0.5333 0.5293      5.9468      5.9936|
| 13:  2.0752 -  2.0207 0.91   1202  134 0.5410 0.5510      5.8838      5.8384|
| 14:  2.0207 -  1.9715 0.30    408   43 0.5849 0.5143      5.8268      5.7105|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0047 -  4.7058  1433   163  0.64  39.85   0.78     0.67      92201.70|
|  2:  4.7058 -  3.7544  1377   147  0.65  39.61   0.86     0.71     124012.05|
|  3:  3.7544 -  3.2855  1348   153  0.55  48.17   0.80     0.66     128214.99|
|  4:  3.2855 -  2.9877  1345   147  0.47  54.47   0.79     0.56     109239.18|
|  5:  2.9877 -  2.7750  1336   148  0.39  60.64   0.71     0.48      86954.18|
|  6:  2.7750 -  2.6123  1326   149  0.39  60.87   0.72     0.45      72135.05|
|  7:  2.6123 -  2.4821  1330   148  0.37  61.95   0.72     0.42      65136.75|
|  8:  2.4821 -  2.3745  1310   144  0.31  67.06   0.71     0.36      63577.72|
|  9:  2.3745 -  2.2834  1320   143  0.22  73.30   0.70     0.27      62119.45|
| 10:  2.2834 -  2.2048  1307   148  0.19  75.88   0.76     0.23      59487.47|
| 11:  2.2048 -  2.1361  1289   143  0.19  76.22   0.76     0.23      54247.32|
| 12:  2.1361 -  2.0752  1299   149  0.20  75.32   0.73     0.26      49212.12|
| 13:  2.0752 -  2.0207  1202   134  0.21  74.49   0.72     0.27      40919.82|
| 14:  2.0207 -  1.9715   408    43  0.21  73.95   0.67     0.27      34242.46|
|alpha:            min =        0.23 max =            0.71 mean =         0.43|
|beta:             min =    34242.46 max =       128214.99 mean =     77206.26|
|figures of merit: min =        0.00 max =            1.00 mean =         0.37|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.03|
|phase err.(test): min =        0.00 max =           89.97 mean =        62.28|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.743695             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.914   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.728465              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.235   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.856 -  1.261:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.261 -  1.665:        5 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.665 -  2.069:       56 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.069 -  2.474:      369 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.474 -  2.878:     1151 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.878 -  3.282:     2295 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.282 -  3.687:     3855 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.687 -  4.091:     5210 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.091 -  4.496:     6899 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.496 -  4.900:     8348 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.948 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  0.856 |       2.132 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    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 = 12.043)------------------------------------------|
|    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 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5036   r_free= 0.4982   ksol= 0.00   Bsol= 0.00   scale= 0.745    |
|                                                                             |
| 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:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.303053                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4918   r_free= 0.4855   ksol= 0.30   Bsol= 20.00   scale= 0.950   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.73,11.49,6.89,0.00,0.00,0.00); trace/3= 8.04                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.297650                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.275835             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.510   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.510811              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.297   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4918      final r-factor (work) = 0.4354          |
| start r-factor (free) = 0.4855      final r-factor (free) = 0.4529          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 105.2065 = 16.28 * 0.50 * 6.2988 + 1.00 * 53.9476                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.9596 = 16.28 * 0.50 * 6.2440 + 1.00 * 0.1462                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4354      final r-factor (work) = 0.3947          |
| start r-factor (free) = 0.4529      final r-factor (free) = 0.4439          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.4483 = 1.51 * 1.00 * 6.2440 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.3769 = 1.51 * 1.00 * 6.1934 + 1.00 * 0.0198                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.61  15.48    None  None   None       |
|    all(noH): 2823   0      0.00    102.61  15.48    None  None   None       |
|    Sol.    : 438    0      0.00    102.61  26.37    None  None   None       |
|    Mac.    : 2385   0      0.00    78.79   13.48    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.261: 1195   |   5:    51.305 -  61.565:   31        |
|      1:    10.261 -  20.522:  871   |   6:    61.565 -  71.826:   13        |
|      2:    20.522 -  30.783:  425   |   7:    71.826 -  82.087:   10        |
|      3:    30.783 -  41.044:  204   |   8:    82.087 -  92.348:    2        |
|      4:    41.044 -  51.305:   70   |   9:    92.348 - 102.609:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3947 r_free = 0.4439             target_work(ml) = 6.184         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3945 r_free = 0.4440             target_work(ml) = 6.183         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3945   r_free= 0.4440   ksol= 0.30   Bsol= 20.00   scale= 1.086   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.73,11.49,6.89,0.00,0.00,0.00); trace/3= 8.04                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.183291                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3918   r_free= 0.4392   ksol= 0.31   Bsol= 32.09   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.51,6.76,4.01,0.00,0.00,0.00); trace/3= 4.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.185001                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.579291             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.486  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.610478              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.207  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3918      final r-factor (work) = 0.3329          |
| start r-factor (free) = 0.4392      final r-factor (free) = 0.4037          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.0763 = 12.58 * 0.50 * 6.1896 + 1.00 * 0.1457                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.5590 = 12.58 * 0.50 * 6.1131 + 1.00 * 0.1101                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3329      final r-factor (work) = 0.3213          |
| start r-factor (free) = 0.4037      final r-factor (free) = 0.3950          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7515 = 0.61 * 1.00 * 6.1131 + 1.00 * 0.0196                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7143 = 0.61 * 1.00 * 6.0678 + 1.00 * 0.0101                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.51   14.38    None  None   None       |
|    all(noH): 2823   0      0.00    91.51   14.38    None  None   None       |
|    Sol.    : 438    0      0.00    91.51   26.80    None  None   None       |
|    Mac.    : 2385   0      0.00    77.16   12.10    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.151: 1221   |   5:    45.754 -  54.905:   38        |
|      1:     9.151 -  18.302:  812   |   6:    54.905 -  64.056:   12        |
|      2:    18.302 -  27.452:  437   |   7:    64.056 -  73.206:    5        |
|      3:    27.452 -  36.603:  201   |   8:    73.206 -  82.357:    3        |
|      4:    36.603 -  45.754:   91   |   9:    82.357 -  91.508:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3213 r_free = 0.3950             target_work(ml) = 6.060         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3210 r_free = 0.3952             target_work(ml) = 6.060         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3210   r_free= 0.3952   ksol= 0.31   Bsol= 32.09   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.51,6.76,4.01,0.00,0.00,0.00); trace/3= 4.43                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.060027                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3212   r_free= 0.3932   ksol= 0.29   Bsol= 32.09   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,4.77,2.60,0.00,0.00,0.00); trace/3= 3.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.060214                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.121283             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.470  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.656876              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 159.186  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3212      final r-factor (work) = 0.2531          |
| start r-factor (free) = 0.3932      final r-factor (free) = 0.3097          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.8883 = 12.12 * 0.50 * 6.0684 + 1.00 * 0.1101                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.3281 = 12.12 * 0.50 * 5.9758 + 1.00 * 0.1108                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2531      final r-factor (work) = 0.2281          |
| start r-factor (free) = 0.3097      final r-factor (free) = 0.2902          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9355 = 0.66 * 1.00 * 5.9758 + 1.00 * 0.0101                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8227 = 0.66 * 1.00 * 5.8000 + 1.00 * 0.0128                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.63   14.77    None  None   None       |
|    all(noH): 2823   0      0.00    85.63   14.77    None  None   None       |
|    Sol.    : 438    0      2.09    85.63   34.19    None  None   None       |
|    Mac.    : 2385   0      0.00    75.06   11.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.563: 1239   |   5:    42.816 -  51.379:  102        |
|      1:     8.563 -  17.126:  768   |   6:    51.379 -  59.942:   33        |
|      2:    17.126 -  25.689:  313   |   7:    59.942 -  68.505:   14        |
|      3:    25.689 -  34.252:  188   |   8:    68.505 -  77.068:    7        |
|      4:    34.252 -  42.816:  155   |   9:    77.068 -  85.631:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2281 r_free = 0.2902             target_work(ml) = 5.773         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2280 r_free = 0.2895             target_work(ml) = 5.772         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2280   r_free= 0.2895   ksol= 0.29   Bsol= 32.09   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,4.77,2.60,0.00,0.00,0.00); trace/3= 3.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.772109                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2271   r_free= 0.2888   ksol= 0.29   Bsol= 32.09   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,3.17,1.74,0.00,0.00,0.00); trace/3= 1.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.770521                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.659294              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.007  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.584544              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.390  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2271      final r-factor (work) = 0.1782          |
| start r-factor (free) = 0.2888      final r-factor (free) = 0.2295          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.6245 = 4.66 * 0.50 * 5.8008 + 1.00 * 0.1108                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.2967 = 4.66 * 0.50 * 5.6747 + 1.00 * 0.0767                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1782      final r-factor (work) = 0.1619          |
| start r-factor (free) = 0.2295      final r-factor (free) = 0.2116          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3298 = 0.58 * 1.00 * 5.6747 + 1.00 * 0.0128                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2277 = 0.58 * 1.00 * 5.4988 + 1.00 * 0.0134                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.01   15.21    None  None   None       |
|    all(noH): 2823   0      0.00    93.01   15.21    None  None   None       |
|    Sol.    : 438    0      3.26    89.58   40.01    None  None   None       |
|    Mac.    : 2385   0      0.00    93.01   10.66    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.301: 1412   |   5:    46.503 -  55.804:   88        |
|      1:     9.301 -  18.601:  757   |   6:    55.804 -  65.104:   51        |
|      2:    18.601 -  27.902:  217   |   7:    65.104 -  74.405:   34        |
|      3:    27.902 -  37.202:  121   |   8:    74.405 -  83.705:   11        |
|      4:    37.202 -  46.503:  122   |   9:    83.705 -  93.006:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1619 r_free = 0.2116             target_work(ml) = 5.461         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1617 r_free = 0.2117             target_work(ml) = 5.461         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1617   r_free= 0.2117   ksol= 0.29   Bsol= 32.09   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,3.17,1.74,0.00,0.00,0.00); trace/3= 1.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.461250                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1618   r_free= 0.2117   ksol= 0.32   Bsol= 52.23   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.50,2.02,1.39,0.00,0.00,0.00); trace/3= 1.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.463664                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.982204              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.028  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.238846              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 103.885  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1618      final r-factor (work) = 0.1385          |
| start r-factor (free) = 0.2117      final r-factor (free) = 0.1882          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2801 = 2.98 * 0.50 * 5.5014 + 1.00 * 0.0770                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.1198 = 2.98 * 0.50 * 5.3989 + 1.00 * 0.0695                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1385      final r-factor (work) = 0.1350          |
| start r-factor (free) = 0.1882      final r-factor (free) = 0.1835          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3060 = 0.24 * 1.00 * 5.3989 + 1.00 * 0.0165                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3011 = 0.24 * 1.00 * 5.3233 + 1.00 * 0.0296                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.46   14.70    None  None   None       |
|    all(noH): 2823   0      0.00    94.46   14.70    None  None   None       |
|    Sol.    : 438    0      2.74    94.46   39.13    None  None   None       |
|    Mac.    : 2385   0      0.00    91.53   10.21    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.446: 1479   |   5:    47.229 -  56.674:   79        |
|      1:     9.446 -  18.891:  759   |   6:    56.674 -  66.120:   60        |
|      2:    18.891 -  28.337:  173   |   7:    66.120 -  75.566:   19        |
|      3:    28.337 -  37.783:  137   |   8:    75.566 -  85.011:   12        |
|      4:    37.783 -  47.229:  100   |   9:    85.011 -  94.457:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1350 r_free = 0.1835             target_work(ml) = 5.308         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1349 r_free = 0.1833             target_work(ml) = 5.307         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1349   r_free= 0.1833   ksol= 0.32   Bsol= 52.23   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.50,2.02,1.39,0.00,0.00,0.00); trace/3= 1.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.307435                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7058 0.99   1433  163 0.1023 0.1360      5.4377       5.606|
|  2:  4.7058 -  3.7544 0.99   1377  147 0.0961 0.1296      5.5501      5.7763|
|  3:  3.7544 -  3.2855 0.99   1348  153 0.1252 0.1880      5.6354      5.9854|
|  4:  3.2855 -  2.9877 0.99   1345  147 0.1514 0.1874       5.616      5.7896|
|  5:  2.9877 -  2.7750 0.99   1336  148 0.1655 0.1751      5.4863      5.5789|
|  6:  2.7750 -  2.6123 0.99   1326  149 0.1528 0.2396      5.3814      5.6538|
|  7:  2.6123 -  2.4821 0.98   1330  148 0.1535 0.2007      5.3396      5.5307|
|  8:  2.4821 -  2.3745 0.98   1310  144 0.1467 0.1845      5.2293      5.3982|
|  9:  2.3745 -  2.2834 0.99   1320  143 0.1465 0.2116      5.1848      5.4324|
| 10:  2.2834 -  2.2048 0.98   1307  148 0.1417 0.2139      5.1419      5.4529|
| 11:  2.2048 -  2.1361 0.97   1289  143 0.1430 0.2105      5.0968      5.3389|
| 12:  2.1361 -  2.0752 0.99   1299  149 0.1388 0.1958      5.0177      5.2206|
| 13:  2.0752 -  2.0207 0.91   1202  134 0.1434 0.2062      4.9483      5.1653|
| 14:  2.0207 -  1.9715 0.30    408   43 0.1358 0.1824      4.8229      5.0986|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0047 -  4.7058  1433   163  0.93  10.46   0.97     0.94       8631.30|
|  2:  4.7058 -  3.7544  1377   147  0.94   9.84   1.02     1.00      11573.70|
|  3:  3.7544 -  3.2855  1348   153  0.91  14.64   1.03     1.02      14679.72|
|  4:  3.2855 -  2.9877  1345   147  0.89  16.82   1.01     0.98      13508.18|
|  5:  2.9877 -  2.7750  1336   148  0.87  19.38   1.00     0.99      11209.59|
|  6:  2.7750 -  2.6123  1326   149  0.87  19.12   0.99     0.95       9423.17|
|  7:  2.6123 -  2.4821  1330   148  0.87  19.29   1.00     0.96       8786.73|
|  8:  2.4821 -  2.3745  1310   144  0.88  18.89   1.01     0.98       7464.86|
|  9:  2.3745 -  2.2834  1320   143  0.87  19.37   1.01     0.96       6722.54|
| 10:  2.2834 -  2.2048  1307   148  0.88  18.41   1.00     0.96       6158.97|
| 11:  2.2048 -  2.1361  1289   143  0.87  19.81   1.01     0.96       5934.64|
| 12:  2.1361 -  2.0752  1299   149  0.88  18.64   1.01     0.99       5219.72|
| 13:  2.0752 -  2.0207  1202   134  0.87  19.65   1.01     1.00       4505.90|
| 14:  2.0207 -  1.9715   408    43  0.86  19.68   0.98     0.95       3616.07|
|alpha:            min =        0.94 max =            1.02 mean =         0.98|
|beta:             min =     3616.07 max =        14679.72 mean =      8703.57|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.95 mean =        17.22|
|phase err.(test): min =        0.00 max =           89.93 mean =        16.35|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1353   r_free= 0.1835   ksol= 0.32   Bsol= 53.20   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.73,0.56,0.16,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.309200                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1353   r_free= 0.1835   ksol= 0.32   Bsol= 53.20   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.73,0.56,0.16,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.309200                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7058 0.99   1433  163 0.1047 0.1352      5.4528      5.6071|
|  2:  4.7058 -  3.7544 0.99   1377  147 0.0972 0.1305      5.5562      5.7862|
|  3:  3.7544 -  3.2855 0.99   1348  153 0.1258 0.1875      5.6406      5.9867|
|  4:  3.2855 -  2.9877 0.99   1345  147 0.1511 0.1882      5.6163      5.7925|
|  5:  2.9877 -  2.7750 0.99   1336  148 0.1656 0.1753      5.4871      5.5791|
|  6:  2.7750 -  2.6123 0.99   1326  149 0.1529 0.2386      5.3814      5.6536|
|  7:  2.6123 -  2.4821 0.98   1330  148 0.1534 0.2008      5.3383      5.5286|
|  8:  2.4821 -  2.3745 0.98   1310  144 0.1465 0.1841      5.2283      5.3966|
|  9:  2.3745 -  2.2834 0.99   1320  143 0.1460 0.2120      5.1831      5.4312|
| 10:  2.2834 -  2.2048 0.98   1307  148 0.1415 0.2136      5.1412      5.4522|
| 11:  2.2048 -  2.1361 0.97   1289  143 0.1428 0.2106      5.0961      5.3386|
| 12:  2.1361 -  2.0752 0.99   1299  149 0.1389 0.1961       5.018      5.2214|
| 13:  2.0752 -  2.0207 0.91   1202  134 0.1431 0.2059       4.948      5.1648|
| 14:  2.0207 -  1.9715 0.30    408   43 0.1359 0.1823       4.822      5.0953|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0047 -  4.7058  1433   163  0.93  10.55   0.97     0.94       8641.58|
|  2:  4.7058 -  3.7544  1377   147  0.94   9.87   1.01     0.99      11653.64|
|  3:  3.7544 -  3.2855  1348   153  0.91  14.70   1.02     1.02      14837.04|
|  4:  3.2855 -  2.9877  1345   147  0.89  16.81   1.00     0.97      13520.17|
|  5:  2.9877 -  2.7750  1336   148  0.87  19.40   0.99     0.98      11226.85|
|  6:  2.7750 -  2.6123  1326   149  0.87  19.10   0.98     0.94       9411.29|
|  7:  2.6123 -  2.4821  1330   148  0.87  19.26   0.98     0.95       8772.58|
|  8:  2.4821 -  2.3745  1310   144  0.88  18.87   1.00     0.96       7450.20|
|  9:  2.3745 -  2.2834  1320   143  0.87  19.35   0.99     0.95       6718.85|
| 10:  2.2834 -  2.2048  1307   148  0.88  18.40   0.99     0.95       6153.82|
| 11:  2.2048 -  2.1361  1289   143  0.87  19.80   0.99     0.95       5929.41|
| 12:  2.1361 -  2.0752  1299   149  0.88  18.64   0.99     0.97       5221.90|
| 13:  2.0752 -  2.0207  1202   134  0.87  19.62   0.99     0.98       4501.05|
| 14:  2.0207 -  1.9715   408    43  0.86  19.67   0.97     0.93       3601.85|
|alpha:            min =        0.93 max =            1.02 mean =         0.96|
|beta:             min =     3601.85 max =        14837.04 mean =      8720.31|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           90.00 mean =        17.22|
|phase err.(test): min =        0.00 max =           89.00 mean =        16.33|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.043)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.97    95.43   15.67    None  None   None       |
|    all(noH): 2823   0      0.97    95.43   15.67    None  None   None       |
|    Sol.    : 438    0      3.71    95.43   40.10    None  None   None       |
|    Mac.    : 2385   0      0.97    92.50   11.18    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.970 -  10.416: 1479   |   5:    48.198 -  57.644:   79        |
|      1:    10.416 -  19.861:  759   |   6:    57.644 -  67.090:   60        |
|      2:    19.861 -  29.307:  173   |   7:    67.090 -  76.535:   19        |
|      3:    29.307 -  38.753:  137   |   8:    76.535 -  85.981:   12        |
|      4:    38.753 -  48.198:  100   |   9:    85.981 -  95.427:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 336         
Filter by distance & map next to the model:
   mapped sites are within: 0.751 - 5.986
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 333 from: 336
   mapped sites are within: 0.751 - 5.986

peak=    7.543 closest distance to " O   HOH Z 120 " =    1.906
peak=    7.259 closest distance to " CG2 VAL A 296 " =    1.266
peak=    6.211 closest distance to " O   HOH Z  46 " =    1.295
peak=    6.209 closest distance to " CG1 ILE A 234 " =    1.530
peak=    5.840 closest distance to " CG  LEU A   5 " =    1.462
peak=    5.637 closest distance to " O   HOH Z 426 " =    1.280
peak=    5.628 closest distance to " O   HOH Z 246 " =    1.729
peak=    5.521 closest distance to " O   HOH Z  47 " =    2.097
peak=    5.513 closest distance to " O   HOH Z 220 " =    1.676
peak=    5.468 closest distance to " CG2 VAL A 230 " =    1.151
peak=    5.455 closest distance to " NH1BARG A 275 " =    1.375
peak=    5.360 closest distance to " O   HOH Z  57 " =    0.994
peak=    5.345 closest distance to " O   HOH Z 422 " =    1.260
peak=    5.178 closest distance to " CG  GLN A  77 " =    0.895
peak=    5.041 closest distance to " O   HOH Z 111 " =    2.288
peak=    4.952 closest distance to " O   HOH Z  49 " =    1.437
peak=    4.843 closest distance to " CB  SER A  63 " =    1.237
peak=    4.736 closest distance to " O   HOH Z 433 " =    2.248
peak=    4.708 closest distance to " O   HOH Z 126 " =    1.782
peak=    4.666 closest distance to " O   HOH Z 272 " =    1.209
peak=    4.640 closest distance to " O   HOH Z  80 " =    2.123
peak=    4.590 closest distance to " O   HOH Z  20 " =    2.052
peak=    4.546 closest distance to " CB  PRO A  54 " =    0.913
peak=    4.538 closest distance to " CG  PRO A  54 " =    1.205
peak=    4.507 closest distance to " O   HOH Z 128 " =    1.561
peak=    4.477 closest distance to " CB  VAL A 230 " =    1.216
peak=    4.467 closest distance to " O   HOH Z 389 " =    1.976
peak=    4.410 closest distance to " O   HOH Z  15 " =    2.195
peak=    4.403 closest distance to " O   HOH Z 124 " =    1.703
peak=    4.402 closest distance to " CB  ARG A 275 " =    0.909
peak=    4.398 closest distance to " O   HOH Z 431 " =    1.742
peak=    4.380 closest distance to " CB  GLN A 223 " =    1.416
peak=    4.362 closest distance to " O   HOH Z 395 " =    1.456
peak=    4.354 closest distance to " O   HOH Z 142 " =    1.902
peak=    4.309 closest distance to " O   HOH Z 416 " =    1.448
peak=    4.295 closest distance to " O   HOH Z  39 " =    2.166
peak=    4.293 closest distance to " CG  PRO A 198 " =    1.257
peak=    4.256 closest distance to " O   HOH Z 363 " =    1.192
peak=    4.252 closest distance to " CE  LYS A 119 " =    1.334
peak=    4.245 closest distance to " CB  GLN A  73 " =    1.148
peak=    4.226 closest distance to " CA  TYR A  30 " =    1.015
peak=    4.218 closest distance to " O   HOH Z 193 " =    1.667
peak=    4.210 closest distance to " O   HOH Z 137 " =    2.106
peak=    4.196 closest distance to " O   HOH Z 412 " =    2.929
peak=    4.196 closest distance to " OE1 GLN A  11 " =    2.049
peak=    4.179 closest distance to " CB  ALA A 100 " =    1.481
peak=    4.174 closest distance to " O   HOH Z 156 " =    3.233
peak=    4.166 closest distance to " CA  ARG A  66 " =    1.030
peak=    4.155 closest distance to " O   GLY A  91 " =    1.246
peak=    4.151 closest distance to " CD  LYS A 166 " =    1.643
peak=    4.150 closest distance to " O   HOH Z 154 " =    1.482
peak=    4.143 closest distance to " OD1 ASN A 301 " =    1.148
peak=    4.139 closest distance to " O   HOH Z 130 " =    1.212
peak=    4.138 closest distance to " CB  SER A  62 " =    0.925
peak=    4.125 closest distance to " O   HOH Z  69 " =    1.212
peak=    4.103 closest distance to " CB  PRO A 198 " =    0.999
peak=    4.084 closest distance to " CG  PRO A 280 " =    0.835
peak=    4.070 closest distance to " CD  GLN A  73 " =    1.109
peak=    4.050 closest distance to " O   HOH Z 272 " =    2.054
peak=    4.040 closest distance to " O   HOH Z 108 " =    1.142
peak=    4.016 closest distance to " O   HOH Z 394 " =    1.816
peak=    4.007 closest distance to " O   HOH Z 135 " =    2.412
peak=    4.006 closest distance to " CB  VAL A 296 " =    1.087
peak=    3.995 closest distance to " CB  TRP A 179 " =    1.341
peak=    3.992 closest distance to " NE2 HIS A 115 " =    1.029
peak=    3.986 closest distance to " CB  SER A 141 " =    0.936
peak=    3.980 closest distance to " O   HOH Z  44 " =    2.023
peak=    3.973 closest distance to " O   HOH Z  67 " =    2.043
peak=    3.961 closest distance to " O   HOH Z 404 " =    1.396
peak=    3.946 closest distance to " CG AARG A 275 " =    1.038
peak=    3.942 closest distance to " CB  ARG A 275 " =    1.421
peak=    3.937 closest distance to " O   HOH Z 234 " =    3.697
peak=    3.933 closest distance to " O   HOH Z 183 " =    1.667
peak=    3.919 closest distance to " O   HOH Z 155 " =    1.774
peak=    3.919 closest distance to " CG2 THR A 221 " =    1.167
peak=    3.917 closest distance to " CA  GLY A 196 " =    0.915
peak=    3.904 closest distance to " O   HOH Z 142 " =    1.658
peak=    3.897 closest distance to " O   HOH Z   4 " =    1.353
peak=    3.896 closest distance to " CA  THR A 246 " =    1.118
peak=    3.891 closest distance to " CD2 LEU A 228 " =    1.216
peak=    3.888 closest distance to " CB BVAL A  41 " =    1.057
peak=    3.879 closest distance to " O   HOH Z  37 " =    1.014
peak=    3.871 closest distance to " O   HOH Z 336 " =    1.902
peak=    3.870 closest distance to " CG1 ILE A 120 " =    1.080
peak=    3.869 closest distance to " O   HOH Z 133 " =    1.863
peak=    3.865 closest distance to " N   SER A 164 " =    0.999
peak=    3.856 closest distance to " CG AARG A 275 " =    1.098
peak=    3.842 closest distance to " NE2 GLN A  11 " =    1.086
peak=    3.841 closest distance to " CE1 HIS A 108 " =    1.082
peak=    3.837 closest distance to " O   HOH Z 418 " =    1.646
peak=    3.827 closest distance to " CG2 THR A 220 " =    0.793
peak=    3.818 closest distance to " O   HOH Z  43 " =    1.995
peak=    3.802 closest distance to " O   HOH Z 427 " =    1.190
peak=    3.794 closest distance to " O   HOH Z 133 " =    1.900
peak=    3.790 closest distance to " O   HOH Z 102 " =    1.464
peak=    3.788 closest distance to " CA  ALA A  21 " =    1.324
peak=    3.788 closest distance to " CB  ALA A   1 " =    1.366
peak=    3.788 closest distance to " CB  GLN A  58 " =    0.890
peak=    3.774 closest distance to " O   HOH Z 324 " =    1.581
peak=    3.774 closest distance to " CG1 VAL A 230 " =    1.078
peak=    3.772 closest distance to " CB  GLN A 194 " =    0.802
peak=    3.769 closest distance to " O   HOH Z  88 " =    3.258
peak=    3.764 closest distance to " CA  ARG A 195 " =    1.098
peak=    3.760 closest distance to " CG2 THR A 251 " =    1.299
peak=    3.760 closest distance to " O   PRO A 198 " =    1.623
peak=    3.749 closest distance to " O   HOH Z  57 " =    2.401
peak=    3.749 closest distance to " CB  GLN A  88 " =    1.133
peak=    3.745 closest distance to " CB  GLN A 183 " =    1.257
peak=    3.744 closest distance to " O   HOH Z  61 " =    1.475
peak=    3.733 closest distance to " O   HOH Z 124 " =    1.984
peak=    3.730 closest distance to " O   HOH Z 146 " =    1.720
peak=    3.728 closest distance to " O   HOH Z 301 " =    1.862
peak=    3.728 closest distance to " O   HOH Z  54 " =    1.226
peak=    3.726 closest distance to " O   HOH Z 128 " =    1.942
peak=    3.719 closest distance to " OD1 ASN A  60 " =    1.026
peak=    3.707 closest distance to " CD1 LEU A 222 " =    0.886
peak=    3.707 closest distance to " CG  PRO A 213 " =    1.252
peak=    3.707 closest distance to " CG2 THR A 279 " =    4.314
peak=    3.706 closest distance to " O   HOH Z 279 " =    1.196
peak=    3.701 closest distance to " CA  GLU A 152 " =    0.983
peak=    3.697 closest distance to " CG1 VAL A 153 " =    1.097
peak=    3.696 closest distance to " OE1 GLU A   2 " =    1.739
peak=    3.696 closest distance to " O   HOH Z 403 " =    1.972
peak=    3.695 closest distance to " O   HOH Z 352 " =    1.357
peak=    3.684 closest distance to " CD  LYS A 289 " =    1.177
peak=    3.683 closest distance to " O   HOH Z 332 " =    1.619
peak=    3.682 closest distance to " O   HOH Z   1 " =    2.874
peak=    3.679 closest distance to " O   HOH Z 196 " =    2.241
peak=    3.679 closest distance to " NH2 ARG A 156 " =    1.264
peak=    3.677 closest distance to " NH2BARG A 102 " =    1.020
peak=    3.661 closest distance to " O   HOH Z 130 " =    2.837
peak=    3.660 closest distance to " O   HOH Z 236 " =    1.920
peak=    3.643 closest distance to " CG1 ILE A  33 " =    1.354
peak=    3.639 closest distance to " O   HOH Z 142 " =    2.087
peak=    3.633 closest distance to " O   HOH Z 174 " =    1.461
peak=    3.633 closest distance to " O   HOH Z 146 " =    1.793
peak=    3.632 closest distance to " O   HOH Z 339 " =    1.334
peak=    3.625 closest distance to " CA  ALA A 248 " =    1.194
peak=    3.616 closest distance to " O   HOH Z 149 " =    2.088
peak=    3.610 closest distance to " N   ALA A 256 " =    0.961
peak=    3.607 closest distance to " CB  ASN A 187 " =    1.052
peak=    3.605 closest distance to " O   HOH Z 387 " =    2.848
peak=    3.603 closest distance to " OD1 ASN A  60 " =    1.832
peak=    3.601 closest distance to " NH1 ARG A  14 " =    1.177
peak=    3.596 closest distance to " N   LYS A 166 " =    0.829
peak=    3.589 closest distance to " CA  LEU A 282 " =    1.161
peak=    3.586 closest distance to " N   ASN A  39 " =    1.325
peak=    3.584 closest distance to " CG1BVAL A 121 " =    1.449
peak=    3.583 closest distance to " CB  VAL A 202 " =    1.423
peak=    3.581 closest distance to " O   HOH Z 406 " =    1.275
peak=    3.570 closest distance to " O   HOH Z 414 " =    1.566
peak=    3.566 closest distance to " CB  ALA A  71 " =    1.220
peak=    3.565 closest distance to " O   HOH Z  62 " =    2.019
peak=    3.565 closest distance to " CD BLYS A 290 " =    1.119
peak=    3.564 closest distance to " O   HOH Z 425 " =    1.419
peak=    3.563 closest distance to " O   HOH Z  63 " =    1.881
peak=    3.560 closest distance to " CG  PRO A 243 " =    1.180
peak=    3.555 closest distance to " CD  ARG A 159 " =    0.819
peak=    3.552 closest distance to " CA  ASP A 191 " =    0.888
peak=    3.549 closest distance to " O   HOH Z 163 " =    1.869
peak=    3.548 closest distance to " O   HOH Z  66 " =    2.071
peak=    3.545 closest distance to " CD  ARG A 195 " =    1.153
peak=    3.542 closest distance to " NZ  LYS A  76 " =    0.987
peak=    3.539 closest distance to " O   HOH Z 402 " =    1.663
peak=    3.539 closest distance to " CA  VAL A  41 " =    0.819
peak=    3.535 closest distance to " O   HOH Z 189 " =    2.772
peak=    3.533 closest distance to " CB  ASN A 148 " =    1.242
peak=    3.529 closest distance to " N   TYR A  15 " =    0.889
peak=    3.526 closest distance to " O   HOH Z 257 " =    2.330
peak=    3.525 closest distance to " CA  GLY A  80 " =    1.099
peak=    3.519 closest distance to " CD  PRO A  54 " =    0.934
peak=    3.518 closest distance to " O   HOH Z  30 " =    1.572
peak=    3.513 closest distance to " CB  ASN A 285 " =    0.948
peak=    3.508 closest distance to " CD  ARG A 269 " =    0.819
peak=    3.504 closest distance to " O   HOH Z 303 " =    2.358
peak=    3.503 closest distance to " CB  MET A 105 " =    1.233
peak=    3.503 closest distance to " OG  SER A 245 " =    1.550
peak=    3.503 closest distance to " CA  SER A  12 " =    1.383
peak=    3.500 closest distance to " C   SER A  32 " =    1.104
peak=    3.499 closest distance to " O   HOH Z  11 " =    1.259
peak=    3.498 closest distance to " CB  SER A  28 " =    0.982
peak=    3.497 closest distance to " O   HOH Z 132 " =    1.073
peak=    3.496 closest distance to " CA  ILE A 106 " =    0.765
peak=    3.495 closest distance to " O   HOH Z 403 " =    1.446
peak=    3.492 closest distance to " O   HOH Z 245 " =    1.413
peak=    3.483 closest distance to " O   HOH Z  91 " =    2.458
peak=    3.483 closest distance to " O   HOH Z 368 " =    2.916
peak=    3.475 closest distance to " O   HOH Z   9 " =    2.312
peak=    3.474 closest distance to " NZ  LYS A 117 " =    2.912
peak=    3.466 closest distance to " CB  MET A  40 " =    0.754
peak=    3.461 closest distance to " CG  LEU A 228 " =    1.434
peak=    3.460 closest distance to " O   ALA A 165 " =    1.189
peak=    3.457 closest distance to " O   HOH Z 295 " =    1.195
peak=    3.456 closest distance to " CD2 HIS A  81 " =    1.383
peak=    3.454 closest distance to " O   HOH Z 435 " =    2.049
peak=    3.450 closest distance to " O   HOH Z 214 " =    1.274
peak=    3.443 closest distance to " NH1AARG A 145 " =    1.027
peak=    3.437 closest distance to " ND2 ASN A  45 " =    1.323
peak=    3.433 closest distance to " CZ  PHE A 218 " =    1.132
peak=    3.432 closest distance to " O   HOH Z 418 " =    3.140
peak=    3.430 closest distance to " O   HOH Z 350 " =    1.227
peak=    3.430 closest distance to " O   ALA A 292 " =    1.369
peak=    3.424 closest distance to " CB  GLU A 277 " =    1.040
peak=    3.414 closest distance to " O   ASP A 124 " =    1.383
peak=    3.413 closest distance to " CB  ALA A 256 " =    1.051
peak=    3.412 closest distance to " O   HOH Z 276 " =    1.427
peak=    3.411 closest distance to " OG  SER A  62 " =    3.180
peak=    3.407 closest distance to " O   HOH Z 112 " =    1.462
peak=    3.400 closest distance to " O   HOH Z 154 " =    2.294
peak=    3.400 closest distance to " O   HOH Z 359 " =    1.897
peak=    3.399 closest distance to " O   HOH Z 227 " =    1.727
peak=    3.398 closest distance to " OG1 THR A 294 " =    2.361
peak=    3.395 closest distance to " O   HOH Z 435 " =    2.656
peak=    3.392 closest distance to " CA  SER A  87 " =    0.850
peak=    3.391 closest distance to " CB  GLU A 128 " =    1.119
peak=    3.385 closest distance to " O   HOH Z 280 " =    2.908
peak=    3.382 closest distance to " CA  VAL A 126 " =    0.794
peak=    3.378 closest distance to " O   HOH Z 316 " =    2.865
peak=    3.376 closest distance to " O   HOH Z 327 " =    3.010
peak=    3.363 closest distance to " CD2 TRP A 179 " =    1.283
peak=    3.358 closest distance to " CA  GLN A 223 " =    0.781
peak=    3.351 closest distance to " O   HOH Z 277 " =    2.594
peak=    3.350 closest distance to " CG  GLU A 277 " =    3.166
peak=    3.348 closest distance to " O   HOH Z  52 " =    1.328
peak=    3.348 closest distance to " OG BSER A 258 " =    2.812
peak=    3.347 closest distance to " CB  LEU A 228 " =    1.302
peak=    3.346 closest distance to " CD2 LEU A 255 " =    1.166
peak=    3.346 closest distance to " CG2 THR A  42 " =    0.871
peak=    3.345 closest distance to " O   HOH Z 369 " =    1.787
peak=    3.344 closest distance to " O   HOH Z 273 " =    2.705
peak=    3.342 closest distance to " O   HOH Z 258 " =    1.985
peak=    3.337 closest distance to " O   HOH Z 271 " =    2.195
peak=    3.336 closest distance to " NE1 TRP A  92 " =    1.163
peak=    3.333 closest distance to " O   HOH Z  66 " =    1.713
peak=    3.332 closest distance to " O   ASN A 301 " =    2.517
peak=    3.331 closest distance to " CA  ASN A 176 " =    1.246
peak=    3.328 closest distance to " O   HOH Z 423 " =    1.813
peak=    3.327 closest distance to " CG2 VAL A  78 " =    1.058
peak=    3.324 closest distance to " O   HOH Z 289 " =    1.702
peak=    3.324 closest distance to " O   HOH Z 136 " =    1.314
peak=    3.323 closest distance to " O   HOH Z 118 " =    1.501
peak=    3.322 closest distance to " O   LYS A 289 " =    1.011
peak=    3.321 closest distance to " CE BMET A  47 " =    1.333
peak=    3.321 closest distance to " CA  GLY A 267 " =    1.004
peak=    3.315 closest distance to " O   ILE A 106 " =    1.774
peak=    3.315 closest distance to " CB  MET A  47 " =    1.061
peak=    3.310 closest distance to " C   VAL A 265 " =    1.157
peak=    3.309 closest distance to " OE1 GLN A 223 " =    2.120
peak=    3.305 closest distance to " O   HOH Z 209 " =    2.466
peak=    3.300 closest distance to " CB  GLU A 175 " =    1.293
peak=    3.294 closest distance to " O   HOH Z 248 " =    1.891
peak=    3.293 closest distance to " O   HOH Z 203 " =    1.639
peak=    3.293 closest distance to " O   HOH Z   5 " =    1.575
peak=    3.293 closest distance to " CD  ARG A  66 " =    1.231
peak=    3.292 closest distance to " CB  LEU A 261 " =    1.191
peak=    3.291 closest distance to " O   HOH Z 296 " =    1.693
peak=    3.291 closest distance to " O   HOH Z 265 " =    2.341
peak=    3.290 closest distance to " O   HOH Z 420 " =    4.982
peak=    3.289 closest distance to " O   HOH Z 174 " =    1.863
peak=    3.288 closest distance to " O   HOH Z 408 " =    1.759
peak=    3.287 closest distance to " O   HOH Z 261 " =    2.023
peak=    3.284 closest distance to " O   HOH Z 315 " =    1.866
peak=    3.283 closest distance to " CB  VAL A 265 " =    1.321
peak=    3.283 closest distance to " O   HOH Z 162 " =    2.050
peak=    3.281 closest distance to " O   HOH Z  85 " =    2.208
peak=    3.275 closest distance to " CD2 LEU A 297 " =    0.822
peak=    3.274 closest distance to " O   HOH Z 261 " =    1.907
peak=    3.269 closest distance to " N   VAL A 121 " =    0.751
peak=    3.268 closest distance to " O   HOH Z 426 " =    3.312
peak=    3.266 closest distance to " CA  GLY A  23 " =    0.820
peak=    3.264 closest distance to " CG  GLN A  11 " =    0.880
peak=    3.259 closest distance to " CD2 LEU A   5 " =    1.382
peak=    3.257 closest distance to " OG ASER A 134 " =    1.340
peak=    3.250 closest distance to " CE1 TYR A 186 " =    1.382
peak=    3.248 closest distance to " CA  HIS A 115 " =    0.996
peak=    3.247 closest distance to " O   HOH Z 185 " =    1.723
peak=    3.243 closest distance to " CB  LEU A 255 " =    1.181
peak=    3.238 closest distance to " CG2AVAL A 121 " =    1.882
peak=    3.236 closest distance to " O   HOH Z 359 " =    1.352
peak=    3.235 closest distance to " CD1 TRP A 274 " =    1.042
peak=    3.233 closest distance to " O   HOH Z 380 " =    1.941
peak=    3.231 closest distance to " O   HOH Z  95 " =    1.655
peak=    3.229 closest distance to " CB  ALA A 137 " =    1.232
peak=    3.222 closest distance to " O   HOH Z 116 " =    2.824
peak=    3.222 closest distance to " CB  ILE A 199 " =    1.185
peak=    3.216 closest distance to " O   HOH Z  39 " =    1.784
peak=    3.214 closest distance to " O   PHE A 155 " =    1.116
peak=    3.214 closest distance to " O   HOH Z 234 " =    1.935
peak=    3.212 closest distance to " CB  GLU A 152 " =    1.182
peak=    3.211 closest distance to " O   HOH Z 358 " =    1.537
peak=    3.210 closest distance to " O   GLY A  23 " =    2.446
peak=    3.206 closest distance to " O   HOH Z  48 " =    2.434
peak=    3.204 closest distance to " CG  LYS A 166 " =    1.451
peak=    3.204 closest distance to " CB  ARG A 190 " =    1.784
peak=    3.203 closest distance to " O   HOH Z 123 " =    2.065
peak=    3.202 closest distance to " CB  SER A 273 " =    0.765
peak=    3.198 closest distance to " O   HOH Z 240 " =    2.289
peak=    3.197 closest distance to " OD1 ASP A 238 " =    0.872
peak=    3.195 closest distance to " O   HOH Z 192 " =    1.607
peak=    3.193 closest distance to " O   HOH Z 260 " =    1.374
peak=    3.185 closest distance to " OG1 THR A 294 " =    1.598
peak=    3.183 closest distance to " O   HOH Z 139 " =    4.444
peak=    3.182 closest distance to " O   HOH Z 193 " =    2.242
peak=    3.181 closest distance to " O   HOH Z 424 " =    3.132
peak=    3.172 closest distance to " OG  SER A  22 " =    2.720
peak=    3.168 closest distance to " O   HOH Z 417 " =    1.254
peak=    3.164 closest distance to " O   HOH Z 199 " =    2.168
peak=    3.162 closest distance to " OE2 GLU A  44 " =    1.120
peak=    3.160 closest distance to " CA  ALA A 160 " =    0.999
peak=    3.158 closest distance to " O   HOH Z 173 " =    2.388
peak=    3.155 closest distance to " CG  MET A 185 " =    1.065
peak=    3.155 closest distance to " CG2 VAL A 296 " =    1.572
peak=    3.154 closest distance to " O   HOH Z 281 " =    4.121
peak=    3.149 closest distance to " O   HOH Z 271 " =    1.300
peak=    3.149 closest distance to " CD ALYS A 290 " =    1.239
peak=    3.147 closest distance to " O   HOH Z 172 " =    5.986
peak=    3.147 closest distance to " CB  PHE A  16 " =    1.350
peak=    3.134 closest distance to " CB  GLU A 236 " =    1.260
peak=    3.133 closest distance to " CB  PRO A 243 " =    1.163
peak=    3.133 closest distance to " O   HOH Z  88 " =    3.172
peak=    3.132 closest distance to " O   HOH Z  83 " =    1.435
peak=    3.129 closest distance to " CA  ALA A  51 " =    1.112
peak=    3.127 closest distance to " O   HOH Z 151 " =    1.963
peak=    3.121 closest distance to " O   HOH Z 250 " =    2.252
peak=    3.119 closest distance to " O   HOH Z 222 " =    2.924
peak=    3.112 closest distance to " CD1 LEU A 228 " =    1.756
peak=    3.110 closest distance to " O   HOH Z 404 " =    2.301
peak=    3.109 closest distance to " O   HOH Z 427 " =    3.555
peak=    3.106 closest distance to " O   HOH Z 269 " =    3.561
peak=    3.103 closest distance to " CG1 VAL A 296 " =    1.062
peak=    3.101 closest distance to " O   HOH Z 148 " =    1.844
peak=    3.032 closest distance to " CA  LYS A 117 " =    1.280
peak=    3.026 closest distance to " CB  PRO A 198 " =    1.195

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 238         
Filter by distance & map next to the model:
   mapped sites are within: 0.541 - 5.616
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 229 from: 238
   mapped sites are within: 0.706 - 5.616

peak=   -4.562 closest distance to " CA  SER A 164 " =    1.875
peak=   -4.398 closest distance to " O   HOH Z  37 " =    1.163
peak=   -4.383 closest distance to " C   ASN A 285 " =    2.440
peak=   -4.270 closest distance to " O   HOH Z 401 " =    1.435
peak=   -4.245 closest distance to " O   HOH Z 166 " =    1.753
peak=   -4.207 closest distance to " O   HOH Z 151 " =    1.074
peak=   -4.201 closest distance to " CD1 PHE A  59 " =    1.905
peak=   -4.174 closest distance to " NH2 ARG A  66 " =    1.165
peak=   -4.165 closest distance to " O   HOH Z  13 " =    1.562
peak=   -4.156 closest distance to " O   HOH Z  52 " =    2.107
peak=   -4.143 closest distance to " OXT GLY A 302 " =    2.731
peak=   -4.119 closest distance to " O   HOH Z 184 " =    1.083
peak=   -3.998 closest distance to " CD  ARG A  14 " =    3.278
peak=   -3.974 closest distance to " CA  TYR A  68 " =    2.796
peak=   -3.966 closest distance to " O   HOH Z  92 " =    1.177
peak=   -3.943 closest distance to " O   HOH Z  60 " =    1.516
peak=   -3.935 closest distance to " CG2BVAL A  41 " =    2.679
peak=   -3.923 closest distance to " CD  GLN A  73 " =    0.799
peak=   -3.905 closest distance to " CD  GLU A 236 " =    0.981
peak=   -3.892 closest distance to " O   HOH Z 290 " =    0.899
peak=   -3.886 closest distance to " O   HOH Z 407 " =    1.318
peak=   -3.871 closest distance to " OE1 GLN A  88 " =    0.957
peak=   -3.859 closest distance to " CG  ASP A 231 " =    0.734
peak=   -3.858 closest distance to " O   HOH Z 221 " =    1.127
peak=   -3.855 closest distance to " O   VAL A 121 " =    0.963
peak=   -3.822 closest distance to " O   HOH Z 414 " =    1.753
peak=   -3.810 closest distance to " CA  ASP A 298 " =    1.129
peak=   -3.784 closest distance to " CB  ALA A 291 " =    2.375
peak=   -3.774 closest distance to " NE2 GLN A  88 " =    0.791
peak=   -3.772 closest distance to " CG2 THR A 221 " =    2.423
peak=   -3.771 closest distance to " CG  PRO A 243 " =    1.558
peak=   -3.771 closest distance to " O   HOH Z 252 " =    1.152
peak=   -3.765 closest distance to " O   HOH Z  16 " =    2.499
peak=   -3.763 closest distance to " O   HOH Z 351 " =    1.567
peak=   -3.748 closest distance to " CB  LEU A 167 " =    2.040
peak=   -3.739 closest distance to " CD  GLN A 223 " =    1.267
peak=   -3.736 closest distance to " O   HOH Z  30 " =    0.772
peak=   -3.706 closest distance to " O   HOH Z 350 " =    0.903
peak=   -3.702 closest distance to " O   HOH Z 423 " =    1.107
peak=   -3.692 closest distance to " CA  GLY A 203 " =    2.356
peak=   -3.680 closest distance to " CA  ALA A 137 " =    2.607
peak=   -3.677 closest distance to " CG2 VAL A 230 " =    1.035
peak=   -3.670 closest distance to " O   HOH Z 166 " =    2.645
peak=   -3.668 closest distance to " O   HOH Z 198 " =    1.248
peak=   -3.661 closest distance to " O   HOH Z 109 " =    3.424
peak=   -3.652 closest distance to " O   TYR A  15 " =    1.476
peak=   -3.649 closest distance to " OE2 GLU A   2 " =    1.487
peak=   -3.644 closest distance to " O   HOH Z  69 " =    0.828
peak=   -3.639 closest distance to " O   HOH Z 295 " =    1.020
peak=   -3.635 closest distance to " O   HOH Z  71 " =    1.050
peak=   -3.630 closest distance to " N   SER A 134 " =    1.252
peak=   -3.630 closest distance to " ND2 ASN A  60 " =    1.352
peak=   -3.625 closest distance to " O   SER A  95 " =    1.817
peak=   -3.621 closest distance to " OD2 ASP A 298 " =    0.879
peak=   -3.611 closest distance to " O   HOH Z 132 " =    1.178
peak=   -3.606 closest distance to " O   HOH Z   5 " =    1.526
peak=   -3.601 closest distance to " CB  ALA A 161 " =    2.595
peak=   -3.592 closest distance to " OG ASER A 134 " =    1.265
peak=   -3.589 closest distance to " OG  SER A  97 " =    2.235
peak=   -3.584 closest distance to " O   HOH Z  39 " =    1.734
peak=   -3.581 closest distance to " OH  TYR A 169 " =    0.961
peak=   -3.581 closest distance to " CD2 LEU A 237 " =    2.770
peak=   -3.580 closest distance to " O   HOH Z 384 " =    1.686
peak=   -3.579 closest distance to " CG2 VAL A 296 " =    0.988
peak=   -3.570 closest distance to " CD2 PHE A  59 " =    2.430
peak=   -3.570 closest distance to " CB  SER A 146 " =    2.016
peak=   -3.568 closest distance to " N   ARG A 275 " =    1.221
peak=   -3.568 closest distance to " CD  GLN A  77 " =    0.812
peak=   -3.567 closest distance to " O   HOH Z  50 " =    0.937
peak=   -3.563 closest distance to " OD2 ASP A 171 " =    1.836
peak=   -3.554 closest distance to " O   HOH Z  15 " =    1.521
peak=   -3.549 closest distance to " O   HOH Z  38 " =    1.342
peak=   -3.547 closest distance to " CD2 PHE A  61 " =    2.127
peak=   -3.538 closest distance to " CA  SER A 276 " =    1.444
peak=   -3.529 closest distance to " CB  ALA A 291 " =    2.525
peak=   -3.517 closest distance to " NH2BARG A 145 " =    2.361
peak=   -3.511 closest distance to " CG1 VAL A 112 " =    2.421
peak=   -3.511 closest distance to " N   GLN A  58 " =    1.679
peak=   -3.504 closest distance to " CD2 TYR A  30 " =    2.669
peak=   -3.490 closest distance to " CD  LYS A 289 " =    2.523
peak=   -3.484 closest distance to " CA  VAL A 197 " =    0.973
peak=   -3.478 closest distance to " O   VAL A  67 " =    2.815
peak=   -3.476 closest distance to " O   HOH Z 377 " =    0.755
peak=   -3.470 closest distance to " CG  ARG A 269 " =    2.386
peak=   -3.470 closest distance to " O   GLN A  11 " =    0.938
peak=   -3.465 closest distance to " N   GLY A  17 " =    1.653
peak=   -3.459 closest distance to " C   THR A 279 " =    1.126
peak=   -3.456 closest distance to " NH1 ARG A 195 " =    2.627
peak=   -3.455 closest distance to " O   HOH Z 200 " =    1.219
peak=   -3.454 closest distance to " N   ALA A 226 " =    2.102
peak=   -3.448 closest distance to " CA  ASN A 127 " =    1.009
peak=   -3.446 closest distance to " O   HOH Z 185 " =    2.335
peak=   -3.445 closest distance to " NH1BARG A 190 " =    2.368
peak=   -3.444 closest distance to " O   HOH Z 222 " =    1.358
peak=   -3.444 closest distance to " O   HOH Z   7 " =    1.253
peak=   -3.444 closest distance to " N   THR A 235 " =    1.263
peak=   -3.443 closest distance to " CA  SER A 271 " =    2.296
peak=   -3.438 closest distance to " CE  MET A 105 " =    2.108
peak=   -3.438 closest distance to " O   HOH Z  18 " =    0.783
peak=   -3.438 closest distance to " CD2 LEU A 237 " =    2.482
peak=   -3.437 closest distance to " O   HOH Z 103 " =    2.265
peak=   -3.433 closest distance to " O   HOH Z 231 " =    1.374
peak=   -3.428 closest distance to " O   HOH Z 426 " =    0.960
peak=   -3.424 closest distance to " O   HOH Z 283 " =    2.198
peak=   -3.415 closest distance to " O   ALA A  34 " =    2.044
peak=   -3.411 closest distance to " O   HOH Z 227 " =    0.749
peak=   -3.410 closest distance to " O   HOH Z 100 " =    0.896
peak=   -3.407 closest distance to " OD1 ASN A 301 " =    0.841
peak=   -3.402 closest distance to " O   HOH Z 272 " =    0.793
peak=   -3.395 closest distance to " O   HOH Z  11 " =    1.328
peak=   -3.391 closest distance to " O   PRO A 198 " =    1.287
peak=   -3.390 closest distance to " O   HOH Z 124 " =    1.403
peak=   -3.384 closest distance to " O   HOH Z 151 " =    1.733
peak=   -3.375 closest distance to " OG  SER A  87 " =    1.521
peak=   -3.371 closest distance to " ND2 ASN A  60 " =    1.516
peak=   -3.371 closest distance to " O   HOH Z 369 " =    2.263
peak=   -3.369 closest distance to " O   HOH Z 210 " =    2.263
peak=   -3.363 closest distance to " CG  GLU A   2 " =    1.410
peak=   -3.363 closest distance to " O   HOH Z 233 " =    2.327
peak=   -3.356 closest distance to " O   HOH Z  20 " =    1.073
peak=   -3.355 closest distance to " OG  SER A  26 " =    1.409
peak=   -3.350 closest distance to " CE3 TRP A  70 " =    1.743
peak=   -3.350 closest distance to " N   SER A   3 " =    2.529
peak=   -3.349 closest distance to " O   THR A  18 " =    1.651
peak=   -3.347 closest distance to " OE2 GLU A 277 " =    2.831
peak=   -3.347 closest distance to " O   HOH Z  91 " =    2.109
peak=   -3.343 closest distance to " CD2 LEU A 300 " =    2.496
peak=   -3.340 closest distance to " O   HOH Z 266 " =    4.947
peak=   -3.340 closest distance to " O   HOH Z 234 " =    4.233
peak=   -3.340 closest distance to " O   HOH Z 416 " =    0.706
peak=   -3.338 closest distance to " OD1 ASN A 148 " =    1.432
peak=   -3.335 closest distance to " CG  GLN A  73 " =    0.877
peak=   -3.334 closest distance to " CG1 VAL A 296 " =    1.221
peak=   -3.330 closest distance to " CD2 TRP A 274 " =    1.075
peak=   -3.329 closest distance to " O   HOH Z 396 " =    1.769
peak=   -3.324 closest distance to " O   HOH Z 325 " =    1.873
peak=   -3.322 closest distance to " SG  CYS A 168 " =    1.310
peak=   -3.321 closest distance to " N   GLY A  75 " =    1.280
peak=   -3.315 closest distance to " CG2 THR A 279 " =    5.616
peak=   -3.311 closest distance to " ND2 ASN A  39 " =    1.161
peak=   -3.310 closest distance to " C   ASN A 187 " =    1.959
peak=   -3.309 closest distance to " O   HOH Z 139 " =    3.899
peak=   -3.308 closest distance to " NE1 TRP A  85 " =    1.166
peak=   -3.307 closest distance to " CB  ALA A 114 " =    2.482
peak=   -3.305 closest distance to " CG  LEU A   5 " =    0.818
peak=   -3.305 closest distance to " O   HOH Z  29 " =    1.246
peak=   -3.300 closest distance to " C   ASP A 132 " =    1.759
peak=   -3.296 closest distance to " O   MET A  47 " =    2.500
peak=   -3.293 closest distance to " O   HOH Z 111 " =    1.042
peak=   -3.289 closest distance to " OG  SER A  32 " =    1.323
peak=   -3.288 closest distance to " O   ALA A   1 " =    2.056
peak=   -3.285 closest distance to " OG1 THR A   4 " =    1.643
peak=   -3.281 closest distance to " O   HOH Z 348 " =    2.354
peak=   -3.279 closest distance to " O   HOH Z 189 " =    1.688
peak=   -3.276 closest distance to " O   HOH Z 377 " =    2.186
peak=   -3.275 closest distance to " C   ALA A 165 " =    1.950
peak=   -3.273 closest distance to " O   HOH Z  22 " =    2.516
peak=   -3.272 closest distance to " CD1 TYR A 247 " =    2.139
peak=   -3.271 closest distance to " O   HOH Z 423 " =    2.491
peak=   -3.269 closest distance to " O   HOH Z 137 " =    1.512
peak=   -3.268 closest distance to " O   HOH Z 422 " =    0.994
peak=   -3.268 closest distance to " O   HOH Z 120 " =    1.409
peak=   -3.264 closest distance to " N   ASP A 272 " =    1.266
peak=   -3.263 closest distance to " CE2 TYR A 293 " =    2.634
peak=   -3.255 closest distance to " C   GLY A  23 " =    2.219
peak=   -3.254 closest distance to " O   HOH Z 150 " =    1.263
peak=   -3.251 closest distance to " CD2 HIS A 115 " =    0.988
peak=   -3.250 closest distance to " N   GLY A 262 " =    1.935
peak=   -3.250 closest distance to " CG  ARG A 219 " =    2.313
peak=   -3.249 closest distance to " OG1 THR A  82 " =    1.917
peak=   -3.248 closest distance to " CD1 LEU A 228 " =    2.468
peak=   -3.248 closest distance to " O   HOH Z  93 " =    1.715
peak=   -3.248 closest distance to " N   ALA A  43 " =    2.592
peak=   -3.243 closest distance to " CG  GLN A 103 " =    2.330
peak=   -3.242 closest distance to " OD2 ASP A 171 " =    2.242
peak=   -3.240 closest distance to " O   HOH Z 193 " =    1.179
peak=   -3.238 closest distance to " CA  LEU A 143 " =    0.962
peak=   -3.235 closest distance to " O   HOH Z 176 " =    1.320
peak=   -3.234 closest distance to " CB  GLN A  55 " =    1.619
peak=   -3.234 closest distance to " O   HOH Z 402 " =    1.190
peak=   -3.234 closest distance to " CD1 LEU A  96 " =    2.186
peak=   -3.223 closest distance to " O   HOH Z 427 " =    1.601
peak=   -3.219 closest distance to " O   VAL A 174 " =    1.893
peak=   -3.214 closest distance to " CD1 ILE A 109 " =    1.203
peak=   -3.211 closest distance to " CG2 ILE A  49 " =    2.666
peak=   -3.211 closest distance to " O   HOH Z 174 " =    1.754
peak=   -3.210 closest distance to " O   VAL A 197 " =    1.414
peak=   -3.209 closest distance to " NE  ARG A 156 " =    1.882
peak=   -3.207 closest distance to " NE2 GLN A  58 " =    3.483
peak=   -3.206 closest distance to " O   HOH Z 380 " =    4.019
peak=   -3.206 closest distance to " CD  GLN A  11 " =    0.847
peak=   -3.201 closest distance to " O   HOH Z 263 " =    3.163
peak=   -3.197 closest distance to " O  BHOH Z 338 " =    1.360
peak=   -3.189 closest distance to " O   HOH Z  40 " =    3.188
peak=   -3.187 closest distance to " SG  CYS A 260 " =    2.615
peak=   -3.186 closest distance to " O   HOH Z 407 " =    1.425
peak=   -3.185 closest distance to " O   GLY A 118 " =    2.241
peak=   -3.184 closest distance to " O   HOH Z 131 " =    0.798
peak=   -3.183 closest distance to " CB  ALA A  10 " =    1.990
peak=   -3.183 closest distance to " O   HOH Z 314 " =    0.819
peak=   -3.182 closest distance to " O   HOH Z 198 " =    2.593
peak=   -3.182 closest distance to " CE  MET A 105 " =    2.205
peak=   -3.180 closest distance to " N   THR A 264 " =    1.489
peak=   -3.180 closest distance to " O   TRP A  92 " =    2.038
peak=   -3.179 closest distance to " O   HOH Z 306 " =    3.084
peak=   -3.178 closest distance to " NE1 TRP A 150 " =    2.104
peak=   -3.176 closest distance to " CE2 PHE A 218 " =    2.644
peak=   -3.176 closest distance to " NE  ARG A  24 " =    1.048
peak=   -3.170 closest distance to " NH1 ARG A 195 " =    1.062
peak=   -3.158 closest distance to " O   ASN A 301 " =    0.982
peak=   -3.147 closest distance to " CD2 LEU A 167 " =    1.877
peak=   -3.135 closest distance to " CG  GLN A  88 " =    0.850
peak=   -3.128 closest distance to " CD2 LEU A 255 " =    1.670
peak=   -3.127 closest distance to " NH2 ARG A  36 " =    1.241
peak=   -3.123 closest distance to " N   ASN A  60 " =    1.579
peak=   -3.123 closest distance to " CB  ALA A  43 " =    2.502
peak=   -3.116 closest distance to " O   HOH Z 388 " =    1.681
peak=   -3.111 closest distance to " CD2 TYR A 293 " =    1.906
peak=   -3.108 closest distance to " O   HOH Z 430 " =    1.350
peak=   -3.100 closest distance to " O   HOH Z 292 " =    1.742
peak=   -3.100 closest distance to " O   HOH Z  25 " =    2.035
peak=   -3.079 closest distance to " O   HOH Z 323 " =    1.049
peak=   -3.067 closest distance to " O   ALA A 256 " =    1.482
peak=   -3.066 closest distance to " O   HOH Z 252 " =    4.184
peak=   -3.047 closest distance to " O   HOH Z  90 " =    1.639
peak=   -3.037 closest distance to " CA  ALA A 114 " =    1.141
peak=   -3.031 closest distance to " CH2 TRP A 150 " =    1.242
peak=   -3.023 closest distance to " NH2 ARG A 219 " =    2.351
peak=   -3.002 closest distance to " N   GLU A   2 " =    1.205

================= 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    :  0.4995 0.4932   6.302687e+00   6.286418e+00
   1_bss:  0.4918 0.4855   6.297650e+00   6.280785e+00
   1_xyz:  0.4354 0.4529   6.234352e+00   6.248559e+00
   1_adp:  0.3947 0.4439   6.183762e+00   6.239068e+00
   1_occ:  0.3945 0.4440   6.183291e+00   6.239315e+00
   2_bss:  0.3918 0.4392   6.185001e+00   6.239346e+00
   2_xyz:  0.3329 0.4037   6.077296e+00   6.189050e+00
   2_adp:  0.3213 0.3950   6.060213e+00   6.177711e+00
   2_occ:  0.3210 0.3952   6.060027e+00   6.177732e+00
   3_bss:  0.3212 0.3932   6.060214e+00   6.177038e+00
   3_xyz:  0.2531 0.3097   5.845228e+00   5.996455e+00
   3_adp:  0.2281 0.2902   5.773132e+00   5.945504e+00
   3_occ:  0.2280 0.2895   5.772109e+00   5.944434e+00
   4_bss:  0.2271 0.2888   5.770521e+00   5.941643e+00
   4_xyz:  0.1782 0.2295   5.541579e+00   5.742935e+00
   4_adp:  0.1619 0.2116   5.461150e+00   5.670201e+00
   4_occ:  0.1617 0.2117   5.461250e+00   5.670990e+00
   5_bss:  0.1618 0.2117   5.463664e+00   5.673489e+00
   5_xyz:  0.1385 0.1882   5.331820e+00   5.557036e+00
   5_adp:  0.1350 0.1835   5.307923e+00   5.528649e+00
   5_occ:  0.1349 0.1833   5.307435e+00   5.528476e+00
   5_bss:  0.1353 0.1835   5.309200e+00   5.529151e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   5.729  11.486   6.890   0.000   0.000   0.000
   1_xyz:  0.300  20.000   5.729  11.486   6.890   0.000   0.000   0.000
   1_adp:  0.300  20.000   5.729  11.486   6.890   0.000   0.000   0.000
   1_occ:  0.300  20.000   5.729  11.486   6.890   0.000   0.000   0.000
   2_bss:  0.309  32.088   2.515   6.756   4.014   0.000   0.000   0.000
   2_xyz:  0.309  32.088   2.515   6.756   4.014   0.000   0.000   0.000
   2_adp:  0.309  32.088   2.515   6.756   4.014   0.000   0.000   0.000
   2_occ:  0.309  32.088   2.515   6.756   4.014   0.000   0.000   0.000
   3_bss:  0.291  32.088   1.897   4.765   2.603   0.000   0.000   0.000
   3_xyz:  0.291  32.088   1.897   4.765   2.603   0.000   0.000   0.000
   3_adp:  0.291  32.088   1.897   4.765   2.603   0.000   0.000   0.000
   3_occ:  0.291  32.088   1.897   4.765   2.603   0.000   0.000   0.000
   4_bss:  0.293  32.088   1.044   3.166   1.736   0.000   0.000   0.000
   4_xyz:  0.293  32.088   1.044   3.166   1.736   0.000   0.000   0.000
   4_adp:  0.293  32.088   1.044   3.166   1.736   0.000   0.000   0.000
   4_occ:  0.293  32.088   1.044   3.166   1.736   0.000   0.000   0.000
   5_bss:  0.318  52.228   0.503   2.023   1.387   0.000   0.000   0.000
   5_xyz:  0.318  52.228   0.503   2.023   1.387   0.000   0.000   0.000
   5_adp:  0.318  52.228   0.503   2.023   1.387   0.000   0.000   0.000
   5_occ:  0.318  52.228   0.503   2.023   1.387   0.000   0.000   0.000
   5_bss:  0.322  53.198  -0.726   0.564   0.163   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.052 0.3671  0.4305    77197.699
   1_bss:  61.846 0.3682  0.5360    74884.497
   1_xyz:  54.588 0.4615  0.6663    62584.008
   1_adp:  52.963 0.4818  0.7654    59393.417
   1_occ:  52.969 0.4817  0.7648    59430.280
   2_bss:  52.705 0.4850  0.6858    59145.899
   2_xyz:  46.700 0.5604  0.7955    49023.742
   2_adp:  45.071 0.5808  0.8134    46711.464
   2_occ:  45.079 0.5807  0.8128    46725.547
   3_bss:  44.906 0.5827  0.7794    46355.022
   3_xyz:  33.213 0.7209  0.9305    26564.154
   3_adp:  30.588 0.7509  0.9428    23215.823
   3_occ:  30.540 0.7514  0.9429    23135.101
   4_bss:  30.406 0.7527  0.9084    22886.795
   4_xyz:  22.852 0.8326  0.9733    13712.398
   4_adp:  20.647 0.8550  0.9826    11657.552
   4_occ:  20.660 0.8549  0.9824    11680.960
   5_bss:  20.694 0.8549  0.9603    11809.436
   5_xyz:  17.901 0.8811  0.9747     9115.387
   5_adp:  17.141 0.8886  0.9752     8697.830
   5_occ:  17.133 0.8887  0.9752     8702.890
   5_bss:  17.134 0.8887  0.9637     8719.634
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3948e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3948e+01
   1_xyz:   1.714  0.013  0.107 18.336  0.007  4.121   1.4620e-01
   1_adp:   1.714  0.013  0.107 18.336  0.007  4.121   1.4620e-01
   1_occ:   1.714  0.013  0.107 18.336  0.007  4.121   1.4620e-01
   2_bss:   1.714  0.013  0.107 18.336  0.007  4.121   1.4620e-01
   2_xyz:   1.342  0.010  0.087 17.149  0.006  4.111   1.1012e-01
   2_adp:   1.342  0.010  0.087 17.149  0.006  4.111   1.1012e-01
   2_occ:   1.342  0.010  0.087 17.149  0.006  4.111   1.1012e-01
   3_bss:   1.342  0.010  0.087 17.149  0.006  4.111   1.1012e-01
   3_xyz:   1.375  0.011  0.100 16.611  0.005  4.114   1.1079e-01
   3_adp:   1.375  0.011  0.100 16.611  0.005  4.114   1.1079e-01
   3_occ:   1.375  0.011  0.100 16.611  0.005  4.114   1.1079e-01
   4_bss:   1.375  0.011  0.100 16.611  0.005  4.114   1.1079e-01
   4_xyz:   1.114  0.009  0.078 15.618  0.004  4.128   7.6741e-02
   4_adp:   1.114  0.009  0.078 15.618  0.004  4.128   7.6741e-02
   4_occ:   1.114  0.009  0.078 15.618  0.004  4.128   7.6741e-02
   5_bss:   1.114  0.009  0.078 15.618  0.004  4.128   7.6741e-02
   5_xyz:   1.081  0.008  0.083 15.383  0.004  4.125   6.9508e-02
   5_adp:   1.081  0.008  0.083 15.383  0.004  4.125   6.9508e-02
   5_occ:   1.081  0.008  0.083 15.383  0.004  4.125   6.9508e-02
   5_bss:   1.081  0.008  0.083 15.383  0.004  4.125   6.9508e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.856   6.9913e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.856   6.9913e+00
   1_xyz:  14.751  0.117  0.492 87.543  0.048  2.121   9.9452e-02
   1_adp:  14.751  0.117  0.492 87.543  0.048  2.121   9.9452e-02
   1_occ:  14.751  0.117  0.492 87.543  0.048  2.121   9.9452e-02
   2_bss:  14.751  0.117  0.492 87.543  0.048  2.121   9.9452e-02
   2_xyz:   8.325  0.084  0.281 88.941  0.043  1.951   7.2359e-02
   2_adp:   8.325  0.084  0.281 88.941  0.043  1.951   7.2359e-02
   2_occ:   8.325  0.084  0.281 88.941  0.043  1.951   7.2359e-02
   3_bss:   8.325  0.084  0.281 88.941  0.043  1.951   7.2359e-02
   3_xyz:   9.160  0.065  0.300 84.293  0.038  2.197   1.1383e-01
   3_adp:   9.160  0.065  0.300 84.293  0.038  2.197   1.1383e-01
   3_occ:   9.160  0.065  0.300 84.293  0.038  2.197   1.1383e-01
   4_bss:   9.160  0.065  0.300 84.293  0.038  2.197   1.1383e-01
   4_xyz:   8.708  0.066  0.320 89.963  0.028  2.240   8.6090e-02
   4_adp:   8.708  0.066  0.320 89.963  0.028  2.240   8.6090e-02
   4_occ:   8.708  0.066  0.320 89.963  0.028  2.240   8.6090e-02
   5_bss:   8.708  0.066  0.320 89.963  0.028  2.240   8.6090e-02
   5_xyz:   7.424  0.051  0.506 82.866  0.034  2.204   5.5356e-02
   5_adp:   7.424  0.051  0.506 82.866  0.034  2.204   5.5356e-02
   5_occ:   7.424  0.051  0.506 82.866  0.034  2.204   5.5356e-02
   5_bss:   7.424  0.051  0.506 82.866  0.034  2.204   5.5356e-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: 102.61   0.00  15.48  78.79   0.00  13.48 102.61   0.00  26.37
   1_occ: 102.61   0.00  15.48  78.79   0.00  13.48 102.61   0.00  26.37
   2_bss: 102.61   0.00  15.48  78.79   0.00  13.48 102.61   0.00  26.37
   2_xyz: 102.61   0.00  15.48  78.79   0.00  13.48 102.61   0.00  26.37
   2_adp:  91.51   0.00  14.38  77.16   0.00  12.10  91.51   0.00  26.80
   2_occ:  91.51   0.00  14.38  77.16   0.00  12.10  91.51   0.00  26.80
   3_bss:  91.51   0.00  14.38  77.16   0.00  12.10  91.51   0.00  26.80
   3_xyz:  91.51   0.00  14.38  77.16   0.00  12.10  91.51   0.00  26.80
   3_adp:  85.63   0.00  14.77  75.06   0.00  11.20  85.63   2.09  34.19
   3_occ:  85.63   0.00  14.77  75.06   0.00  11.20  85.63   2.09  34.19
   4_bss:  85.63   0.00  14.77  75.06   0.00  11.20  85.63   2.09  34.19
   4_xyz:  85.63   0.00  14.77  75.06   0.00  11.20  85.63   2.09  34.19
   4_adp:  93.01   0.00  15.21  93.01   0.00  10.66  89.58   3.26  40.01
   4_occ:  93.01   0.00  15.21  93.01   0.00  10.66  89.58   3.26  40.01
   5_bss:  93.01   0.00  15.21  93.01   0.00  10.66  89.58   3.26  40.01
   5_xyz:  93.01   0.00  15.21  93.01   0.00  10.66  89.58   3.26  40.01
   5_adp:  94.46   0.00  14.70  91.53   0.00  10.21  94.46   2.74  39.13
   5_occ:  94.46   0.00  14.70  91.53   0.00  10.21  94.46   2.74  39.13
   5_bss:  95.43   0.97  15.67  92.50   0.97  11.18  95.43   3.71  40.10
------------------------------------------------------------------------
 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:    1.074    0.034    0.408
   1_adp:    1.074    0.034    0.408
   1_occ:    1.074    0.034    0.408
   2_bss:    1.074    0.034    0.408
   2_xyz:    2.029    0.038    0.587
   2_adp:    2.029    0.038    0.587
   2_occ:    2.029    0.038    0.587
   3_bss:    2.029    0.038    0.587
   3_xyz:    1.827    0.025    0.773
   3_adp:    1.827    0.025    0.773
   3_occ:    1.827    0.025    0.773
   4_bss:    1.827    0.025    0.773
   4_xyz:    2.025    0.063    0.869
   4_adp:    2.025    0.063    0.869
   4_occ:    2.025    0.063    0.869
   5_bss:    2.025    0.063    0.869
   5_xyz:    2.041    0.069    0.914
   5_adp:    2.041    0.069    0.914
   5_occ:    2.041    0.069    0.914
   5_bss:    2.041    0.069    0.914
------------------------------------------------------------------------

CPU time actual refinement: 277.25


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/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_838/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_838/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 277.12 
  Macro-tasks:
    bulk solvent and scale       = 34.18  
    individual site refinement   = 112.28 
    weights calculation          = 27.27  
    collect and process          = 5.21   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 179.03 
  Micro-tasks:
    mask                            = 2.48   
    f_calc                          = 86.16  
    alpha_beta                      = 7.25   
    target                          = 0.98   
    gradients_wrt_atomic_parameters = 93.99  
    fmodel                         = 5.83   
    r_factors                      = 0.18   
    phase_errors                   = 8.22   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 205.31 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 3.965 micro seconds
Total CPU time: 4.81 minutes
from_scatterers_fft:    623 calls, 85.84 s
gradients_fft:          567 calls, 83.54 s

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

# Date 2008-01-16 Time 02:32:02 PST -0800 (1200479522.87 s)
Start R-work = 0.4995, R-free = 0.4932 (no bulk solvent and anisotropic scale)
Final R-work = 0.1511, R-free = 0.1991 (no bulk solvent and anisotropic scale)

Start R-work = 0.4918, R-free = 0.4855
Final R-work = 0.1353, R-free = 0.1835