# Date 2008-01-16 Time 02:43:26 PST -0800 (1200480206.27 s)
#phil __OFF__

Command line arguments: "../946.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 14435
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 946

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.8686, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95158
Completeness in resolution range: 0.91341
Completeness with d_max=infinity: 0.910735

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95158
Completeness in resolution range: 0.91341
Completeness with d_max=infinity: 0.910735

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9965 -  4.1771 [2252/2281]  2029   223   9.9%
  bin  2:  4.1771 -  3.3274 [2159/2182]  1943   216  10.0%
  bin  3:  3.3274 -  2.9103 [2125/2150]  1911   214  10.1%
  bin  4:  2.9103 -  2.6458 [2116/2142]  1909   207   9.8%
  bin  5:  2.6458 -  2.4570 [2095/2129]  1883   212  10.1%
  bin  6:  2.4570 -  2.3127 [2102/2130]  1894   208   9.9%
  bin  7:  2.3127 -  2.1973 [2071/2107]  1861   210  10.1%
  bin  8:  2.1973 -  2.1019 [2067/2109]  1861   206  10.0%
  bin  9:  2.1019 -  2.0212 [1997/2106]  1795   202  10.1%
  bin 10:  2.0212 -  1.9516 [ 605/2110]   544    61  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/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: 0.13 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:
        1.49 -     2.17: 22
        2.17 -     2.85: 1130
        2.85 -     3.54: 4396
        3.54 -     4.22: 9285
        4.22 -     4.90: 13501
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   TYR A 214 " - " O   HOH Z 204 "  1.488 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.506 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.512 3.120 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.529 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.584 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28329 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_946/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/model_refine_001.geo

CPU time processing inputs: 9.06


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 47.8686 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5054   r_free= 0.5025   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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.307251                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6595 0.99   1465  165 0.4196 0.4250      6.6562      6.6448|
|  2:  4.6595 -  3.7169 0.99   1399  153 0.4402 0.4605      6.8508      6.9307|
|  3:  3.7169 -  3.2525 0.99   1382  150 0.4792 0.4214      6.7088       6.678|
|  4:  3.2525 -  2.9576 0.98   1361  157 0.5003 0.4863      6.5375      6.5218|
|  5:  2.9576 -  2.7470 0.99   1374  151 0.5378 0.5492      6.3858      6.3646|
|  6:  2.7470 -  2.5859 0.99   1346  158 0.5260 0.5101       6.287       6.193|
|  7:  2.5859 -  2.4570 0.98   1348  138 0.5364 0.4740      6.2583      6.1822|
|  8:  2.4570 -  2.3505 0.98   1340  144 0.5481 0.5664      6.1509      6.2196|
|  9:  2.3505 -  2.2603 0.99   1343  156 0.5571 0.5663      6.1489      6.1212|
| 10:  2.2603 -  2.1826 0.99   1338  157 0.5330 0.5396      6.0896      6.1293|
| 11:  2.1826 -  2.1145 0.97   1341  137 0.5363 0.5380      6.0248       5.981|
| 12:  2.1145 -  2.0542 0.98   1311  146 0.5548 0.5607      5.9365      5.9814|
| 13:  2.0542 -  2.0003 0.76   1018  123 0.5532 0.5704      5.8729      5.8506|
| 14:  2.0003 -  1.9516 0.19    264   24 0.5611 0.6115      5.7994      5.7003|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6595  1465   165  0.65  38.39   0.78     0.68      86906.88|
|  2:  4.6595 -  3.7169  1399   153  0.64  40.72   0.85     0.71     130557.10|
|  3:  3.7169 -  3.2525  1382   150  0.51  50.98   0.80     0.63     141308.45|
|  4:  3.2525 -  2.9576  1361   157  0.40  59.50   0.78     0.52     123524.65|
|  5:  2.9576 -  2.7470  1374   151  0.33  65.27   0.70     0.42      96636.24|
|  6:  2.7470 -  2.5859  1346   158  0.35  64.08   0.72     0.41      76512.03|
|  7:  2.5859 -  2.4570  1348   138  0.35  63.87   0.72     0.40      66180.30|
|  8:  2.4570 -  2.3505  1340   144  0.29  68.44   0.70     0.35      63988.28|
|  9:  2.3505 -  2.2603  1343   156  0.18  76.29   0.72     0.23      63263.60|
| 10:  2.2603 -  2.1826  1338   157  0.09  83.06   0.74     0.11      61853.80|
| 11:  2.1826 -  2.1145  1341   137  0.08  83.70   0.77     0.11      55761.87|
| 12:  2.1145 -  2.0542  1311   146  0.10  82.65   0.72     0.14      51483.32|
| 13:  2.0542 -  2.0003  1018   123  0.09  83.52   0.71     0.12      43763.88|
| 14:  2.0003 -  1.9516   264    24  0.09  83.41   0.67     0.12      38573.38|
|alpha:            min =        0.11 max =            0.71 mean =         0.38|
|beta:             min =    38573.38 max =       141308.45 mean =     82179.34|
|figures of merit: min =        0.00 max =            1.00 mean =         0.32|
|phase err.(work): min =        0.00 max =           89.99 mean =        65.77|
|phase err.(test): min =        0.00 max =           89.98 mean =        66.06|
|-----------------------------------------------------------------------------|

============================== 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 = 20.564541             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.900   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.114021              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.741   (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 |  0.965 -  1.358:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.358 -  1.752:       11 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.752 -  2.145:       84 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.145 -  2.539:      477 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.539 -  2.932:     1247 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.932 -  3.326:     2422 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.326 -  3.719:     3920 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.719 -  4.113:     5165 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.113 -  4.506:     6869 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.506 -  4.900:     8172 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.689 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  0.965 |       2.346 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5092   r_free= 0.5085   ksol= 0.00   Bsol= 0.00   scale= 0.744    |
|                                                                             |
| 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:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.307800                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4981   r_free= 0.4923   ksol= 0.30   Bsol= 20.00   scale= 0.948   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.13,9.93,7.66,0.00,0.00,0.00); trace/3= 7.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.219561                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.487105             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.633   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.619109              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.740   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4981      final r-factor (work) = 0.4480          |
| start r-factor (free) = 0.4923      final r-factor (free) = 0.4712          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 105.6477 = 16.49 * 0.50 * 6.3029 + 1.00 * 53.6892                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.9853 = 16.49 * 0.50 * 6.1662 + 1.00 * 0.1538                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4480      final r-factor (work) = 0.4141          |
| start r-factor (free) = 0.4712      final r-factor (free) = 0.4683          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.9985 = 1.62 * 1.00 * 6.1662 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.0824 = 1.62 * 1.00 * 6.2141 + 1.00 * 0.0211                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    131.69  17.04    None  None   None       |
|    all(noH): 2823   0      0.00    131.69  17.04    None  None   None       |
|    Sol.    : 438    0      0.00    131.69  26.96    None  None   None       |
|    Mac.    : 2385   0      0.00    100.34  15.22    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.169: 1305   |   5:    65.843 -  79.011:   15        |
|      1:    13.169 -  26.337:  974   |   6:    79.011 -  92.180:   11        |
|      2:    26.337 -  39.506:  350   |   7:    92.180 - 105.349:    3        |
|      3:    39.506 -  52.674:  124   |   8:   105.349 - 118.517:    1        |
|      4:    52.674 -  65.843:   39   |   9:   118.517 - 131.686:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4141 r_free = 0.4683             target_work(ml) = 6.207         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4135 r_free = 0.4686             target_work(ml) = 6.206         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4135   r_free= 0.4686   ksol= 0.30   Bsol= 20.00   scale= 1.107   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.13,9.93,7.66,0.00,0.00,0.00); trace/3= 7.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.206140                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4115   r_free= 0.4636   ksol= 0.32   Bsol= 38.07   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,5.74,4.28,0.00,0.00,0.00); trace/3= 4.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.206987                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.435139             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.765  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.699169              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.071  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4115      final r-factor (work) = 0.3542          |
| start r-factor (free) = 0.4636      final r-factor (free) = 0.4193          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.9797 = 14.44 * 0.50 * 6.2107 + 1.00 * 0.1533                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.4666 = 14.44 * 0.50 * 6.1452 + 1.00 * 0.1129                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3542      final r-factor (work) = 0.3390          |
| start r-factor (free) = 0.4193      final r-factor (free) = 0.4117          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3185 = 0.70 * 1.00 * 6.1452 + 1.00 * 0.0219                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2712 = 0.70 * 1.00 * 6.0939 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    128.91  16.35    None  None   None       |
|    all(noH): 2823   0      0.00    128.91  16.35    None  None   None       |
|    Sol.    : 438    0      0.00    128.91  29.34    None  None   None       |
|    Mac.    : 2385   0      0.00    80.64   13.96    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.891: 1398   |   5:    64.457 -  77.348:   18        |
|      1:    12.891 -  25.783:  904   |   6:    77.348 -  90.239:    5        |
|      2:    25.783 -  38.674:  355   |   7:    90.239 - 103.131:    2        |
|      3:    38.674 -  51.565:  115   |   8:   103.131 - 116.022:    0        |
|      4:    51.565 -  64.457:   25   |   9:   116.022 - 128.913:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3390 r_free = 0.4117             target_work(ml) = 6.085         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3389 r_free = 0.4121             target_work(ml) = 6.085         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3389   r_free= 0.4121   ksol= 0.32   Bsol= 38.07   scale= 1.061   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,5.74,4.28,0.00,0.00,0.00); trace/3= 4.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.084529                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3382   r_free= 0.4097   ksol= 0.30   Bsol= 38.07   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.18,3.18,2.22,0.00,0.00,0.00); trace/3= 2.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.083621                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.286435              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.693  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.872862              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.267  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3382      final r-factor (work) = 0.2826          |
| start r-factor (free) = 0.4097      final r-factor (free) = 0.3495          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.3169 = 7.29 * 0.50 * 6.0946 + 1.00 * 0.1129                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.0305 = 7.29 * 0.50 * 6.0243 + 1.00 * 0.0826                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2826      final r-factor (work) = 0.2634          |
| start r-factor (free) = 0.3495      final r-factor (free) = 0.3357          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2690 = 0.87 * 1.00 * 6.0243 + 1.00 * 0.0106                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1780 = 0.87 * 1.00 * 5.9161 + 1.00 * 0.0141                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    125.40  16.70    None  None   None       |
|    all(noH): 2823   0      0.00    125.40  16.70    None  None   None       |
|    Sol.    : 438    0      2.36    125.40  35.34    None  None   None       |
|    Mac.    : 2385   0      0.00    78.09   13.28    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.540: 1457   |   5:    62.698 -  75.237:   22        |
|      1:    12.540 -  25.079:  760   |   6:    75.237 -  87.777:    6        |
|      2:    25.079 -  37.619:  334   |   7:    87.777 - 100.316:    1        |
|      3:    37.619 -  50.158:  184   |   8:   100.316 - 112.856:    0        |
|      4:    50.158 -  62.698:   58   |   9:   112.856 - 125.395:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2634 r_free = 0.3357             target_work(ml) = 5.899         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2633 r_free = 0.3355             target_work(ml) = 5.898         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2633   r_free= 0.3355   ksol= 0.30   Bsol= 38.07   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.18,3.18,2.22,0.00,0.00,0.00); trace/3= 2.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.898397                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2621   r_free= 0.3347   ksol= 0.32   Bsol= 49.41   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.23,1.84,0.88,0.00,0.00,0.00); trace/3= 0.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.896872                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.996879              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.871  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.941234              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.245  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2621      final r-factor (work) = 0.2029          |
| start r-factor (free) = 0.3347      final r-factor (free) = 0.2630          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.8205 = 6.00 * 0.50 * 5.9157 + 1.00 * 0.0826                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.4898 = 6.00 * 0.50 * 5.8067 + 1.00 * 0.0788                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2029      final r-factor (work) = 0.1797          |
| start r-factor (free) = 0.2630      final r-factor (free) = 0.2422          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.2861 = 1.94 * 1.00 * 5.8067 + 1.00 * 0.0140                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.9132 = 1.94 * 1.00 * 5.6131 + 1.00 * 0.0169                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.43  17.51    None  None   None       |
|    all(noH): 2823   0      0.00    109.43  17.51    None  None   None       |
|    Sol.    : 438    0      3.47    109.43  45.34    None  None   None       |
|    Mac.    : 2385   0      0.00    105.27  12.40    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 -  10.943: 1399   |   5:    54.717 -  65.660:   73        |
|      1:    10.943 -  21.887:  765   |   6:    65.660 -  76.603:   51        |
|      2:    21.887 -  32.830:  226   |   7:    76.603 -  87.546:   33        |
|      3:    32.830 -  43.773:  132   |   8:    87.546 -  98.490:   11        |
|      4:    43.773 -  54.717:  130   |   9:    98.490 - 109.433:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1797 r_free = 0.2422             target_work(ml) = 5.569         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1795 r_free = 0.2420             target_work(ml) = 5.568         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1795   r_free= 0.2420   ksol= 0.32   Bsol= 49.41   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.23,1.84,0.88,0.00,0.00,0.00); trace/3= 0.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.568266                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1796   r_free= 0.2424   ksol= 0.32   Bsol= 54.33   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.22,1.04,0.23,0.00,0.00,0.00); trace/3= 0.35                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.568981                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.399345              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.401  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.003621              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.618  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1796      final r-factor (work) = 0.1516          |
| start r-factor (free) = 0.2424      final r-factor (free) = 0.2057          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.6228 = 3.40 * 0.50 * 5.6152 + 1.00 * 0.0788                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4210 = 3.40 * 0.50 * 5.5040 + 1.00 * 0.0660                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1516      final r-factor (work) = 0.1429          |
| start r-factor (free) = 0.2057      final r-factor (free) = 0.1957          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5407 = 1.00 * 1.00 * 5.5040 + 1.00 * 0.0168                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4278 = 1.00 * 1.00 * 5.3935 + 1.00 * 0.0148                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.09  16.94    None  None   None       |
|    all(noH): 2823   0      0.00    114.09  16.94    None  None   None       |
|    Sol.    : 438    0      4.09    103.44  45.59    None  None   None       |
|    Mac.    : 2385   0      0.00    114.09  11.67    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.410: 1584   |   5:    57.047 -  68.457:   73        |
|      1:    11.410 -  22.819:  686   |   6:    68.457 -  79.866:   40        |
|      2:    22.819 -  34.228:  162   |   7:    79.866 -  91.276:   29        |
|      3:    34.228 -  45.638:  117   |   8:    91.276 - 102.685:    7        |
|      4:    45.638 -  57.047:  121   |   9:   102.685 - 114.095:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1429 r_free = 0.1957             target_work(ml) = 5.369         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1427 r_free = 0.1957             target_work(ml) = 5.369         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1427   r_free= 0.1957   ksol= 0.32   Bsol= 54.33   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.22,1.04,0.23,0.00,0.00,0.00); trace/3= 0.35                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.368886                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6595 0.99   1465  165 0.1022 0.1337      5.4329      5.6047|
|  2:  4.6595 -  3.7169 0.99   1399  153 0.0963 0.1301      5.5396      5.8364|
|  3:  3.7169 -  3.2525 0.99   1382  150 0.1295 0.1952      5.6542      5.9889|
|  4:  3.2525 -  2.9576 0.98   1361  157 0.1627 0.1944      5.6591      5.8176|
|  5:  2.9576 -  2.7470 0.99   1374  151 0.1712 0.2025      5.5451      5.6774|
|  6:  2.7470 -  2.5859 0.99   1346  158 0.1621 0.2756      5.4758      5.7639|
|  7:  2.5859 -  2.4570 0.98   1348  138 0.1622 0.2089      5.4143      5.5964|
|  8:  2.4570 -  2.3505 0.98   1340  144 0.1666 0.2095      5.3331      5.5263|
|  9:  2.3505 -  2.2603 0.99   1343  156 0.1570 0.2380      5.2476      5.4991|
| 10:  2.2603 -  2.1826 0.99   1338  157 0.1558 0.2127       5.216      5.4794|
| 11:  2.1826 -  2.1145 0.97   1341  137 0.1486 0.2175      5.1368      5.3805|
| 12:  2.1145 -  2.0542 0.98   1311  146 0.1522 0.2322      5.0863       5.319|
| 13:  2.0542 -  2.0003 0.76   1018  123 0.1545 0.2251      5.0127      5.2645|
| 14:  2.0003 -  1.9516 0.19    264   24 0.1634 0.1797      4.9553      5.1191|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6595  1465   165  0.93  10.13   0.97     0.95       8354.93|
|  2:  4.6595 -  3.7169  1399   153  0.94   9.90   1.02     0.99      11327.49|
|  3:  3.7169 -  3.2525  1382   150  0.90  15.11   1.05     1.05      15347.02|
|  4:  3.2525 -  2.9576  1361   157  0.88  18.38   1.02     0.99      15218.27|
|  5:  2.9576 -  2.7470  1374   151  0.84  21.88   1.01     0.99      13794.54|
|  6:  2.7470 -  2.5859  1346   158  0.85  22.17   1.00     0.97      12931.63|
|  7:  2.5859 -  2.4570  1348   138  0.85  21.93   0.99     0.94      11047.39|
|  8:  2.4570 -  2.3505  1340   144  0.84  22.39   1.02     0.98       9608.99|
|  9:  2.3505 -  2.2603  1343   156  0.85  21.25   1.01     0.97       7901.34|
| 10:  2.2603 -  2.1826  1338   157  0.86  20.89   1.00     0.94       7377.58|
| 11:  2.1826 -  2.1145  1341   137  0.86  20.86   0.99     0.94       6678.10|
| 12:  2.1145 -  2.0542  1311   146  0.85  21.48   0.99     0.96       6219.05|
| 13:  2.0542 -  2.0003  1018   123  0.84  22.32   1.00     0.98       5436.37|
| 14:  2.0003 -  1.9516   264    24  0.83  23.59   0.99     0.96       4779.80|
|alpha:            min =        0.94 max =            1.05 mean =         0.97|
|beta:             min =     4779.80 max =        15347.02 mean =     10126.13|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.99 mean =        19.04|
|phase err.(test): min =        0.00 max =           88.89 mean =        18.20|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1431   r_free= 0.1961   ksol= 0.32   Bsol= 54.47   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.52,-0.06,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.371411                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1431   r_free= 0.1961   ksol= 0.32   Bsol= 54.47   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.52,-0.06,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.371411                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6595 0.99   1465  165 0.1033 0.1369      5.4485      5.6212|
|  2:  4.6595 -  3.7169 0.99   1399  153 0.0978 0.1309      5.5513       5.845|
|  3:  3.7169 -  3.2525 0.99   1382  150 0.1300 0.1953      5.6596      5.9873|
|  4:  3.2525 -  2.9576 0.98   1361  157 0.1628 0.1946      5.6604      5.8185|
|  5:  2.9576 -  2.7470 0.99   1374  151 0.1713 0.2026      5.5448      5.6775|
|  6:  2.7470 -  2.5859 0.99   1346  158 0.1620 0.2751      5.4755      5.7633|
|  7:  2.5859 -  2.4570 0.98   1348  138 0.1621 0.2101      5.4136       5.598|
|  8:  2.4570 -  2.3505 0.98   1340  144 0.1665 0.2100      5.3337      5.5279|
|  9:  2.3505 -  2.2603 0.99   1343  156 0.1566 0.2381      5.2474      5.4983|
| 10:  2.2603 -  2.1826 0.99   1338  157 0.1556 0.2129      5.2158      5.4802|
| 11:  2.1826 -  2.1145 0.97   1341  137 0.1483 0.2169      5.1356      5.3782|
| 12:  2.1145 -  2.0542 0.98   1311  146 0.1523 0.2323      5.0863      5.3196|
| 13:  2.0542 -  2.0003 0.76   1018  123 0.1544 0.2244      5.0118       5.262|
| 14:  2.0003 -  1.9516 0.19    264   24 0.1637 0.1804      4.9545      5.1179|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6595  1465   165  0.93  10.39   0.97     0.94       8587.95|
|  2:  4.6595 -  3.7169  1399   153  0.94  10.07   1.02     0.99      11570.94|
|  3:  3.7169 -  3.2525  1382   150  0.90  15.22   1.04     1.05      15550.18|
|  4:  3.2525 -  2.9576  1361   157  0.88  18.42   1.02     0.99      15282.95|
|  5:  2.9576 -  2.7470  1374   151  0.84  21.90   1.01     0.98      13790.43|
|  6:  2.7470 -  2.5859  1346   158  0.85  22.16   1.00     0.96      12918.80|
|  7:  2.5859 -  2.4570  1348   138  0.85  21.92   0.99     0.93      11043.75|
|  8:  2.4570 -  2.3505  1340   144  0.84  22.42   1.01     0.97       9635.38|
|  9:  2.3505 -  2.2603  1343   156  0.85  21.26   1.00     0.96       7922.80|
| 10:  2.2603 -  2.1826  1338   157  0.86  20.90   0.99     0.94       7388.81|
| 11:  2.1826 -  2.1145  1341   137  0.86  20.83   0.98     0.93       6666.78|
| 12:  2.1145 -  2.0542  1311   146  0.85  21.46   0.98     0.95       6212.38|
| 13:  2.0542 -  2.0003  1018   123  0.84  22.28   0.99     0.97       5419.38|
| 14:  2.0003 -  1.9516   264    24  0.83  23.54   0.98     0.95       4755.48|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     4755.48 max =        15550.18 mean =     10185.94|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.96 mean =        19.08|
|phase err.(test): min =        0.00 max =           89.56 mean =        18.18|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.910)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.14    114.24  17.08    None  None   None       |
|    all(noH): 2823   0      0.14    114.24  17.08    None  None   None       |
|    Sol.    : 438    0      4.24    103.58  45.73    None  None   None       |
|    Mac.    : 2385   0      0.14    114.24  11.81    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:     0.143 -  11.552: 1584   |   5:    57.190 -  68.599:   73        |
|      1:    11.552 -  22.962:  686   |   6:    68.599 -  80.009:   40        |
|      2:    22.962 -  34.371:  162   |   7:    80.009 -  91.418:   29        |
|      3:    34.371 -  45.780:  117   |   8:    91.418 - 102.828:    7        |
|      4:    45.780 -  57.190:  121   |   9:   102.828 - 114.237:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 352         
Filter by distance & map next to the model:
   mapped sites are within: 0.482 - 5.752
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 348 from: 352
   mapped sites are within: 0.723 - 5.752

peak=    7.921 closest distance to " NH2 ARG A  66 " =    2.336
peak=    7.121 closest distance to " CG2 VAL A 230 " =    1.244
peak=    7.046 closest distance to " O   HOH Z 138 " =    1.204
peak=    6.637 closest distance to " CG2 VAL A 296 " =    1.269
peak=    6.532 closest distance to " O   HOH Z  37 " =    1.548
peak=    6.361 closest distance to " CG  GLN A  77 " =    1.071
peak=    6.124 closest distance to " O   HOH Z 279 " =    1.345
peak=    6.033 closest distance to " CD1AILE A 234 " =    1.384
peak=    5.998 closest distance to " CG  ARG A 138 " =    1.249
peak=    5.646 closest distance to " O   HOH Z 246 " =    1.731
peak=    5.583 closest distance to " NH2 ARG A  56 " =    2.210
peak=    5.565 closest distance to " CG  LEU A   5 " =    1.432
peak=    5.560 closest distance to " O   HOH Z 278 " =    1.465
peak=    5.420 closest distance to " O   HOH Z 221 " =    1.753
peak=    5.314 closest distance to " O   HOH Z 426 " =    1.341
peak=    5.309 closest distance to " NE2 HIS A 115 " =    0.894
peak=    5.286 closest distance to " OG ASER A 164 " =    1.088
peak=    5.284 closest distance to " NH2BARG A 102 " =    1.011
peak=    5.226 closest distance to " O   HOH Z 117 " =    1.175
peak=    5.193 closest distance to " O   HOH Z 291 " =    1.307
peak=    5.069 closest distance to " O   HOH Z 277 " =    2.127
peak=    4.980 closest distance to " O  BHOH Z 338 " =    1.453
peak=    4.910 closest distance to " CB  SER A  62 " =    1.077
peak=    4.900 closest distance to " O   HOH Z 422 " =    1.036
peak=    4.892 closest distance to " O   HOH Z 431 " =    1.570
peak=    4.885 closest distance to " O   HOH Z 209 " =    1.256
peak=    4.852 closest distance to " O   HOH Z 342 " =    0.930
peak=    4.828 closest distance to " O   HOH Z 210 " =    1.602
peak=    4.790 closest distance to " O   HOH Z 402 " =    1.587
peak=    4.780 closest distance to " O   HOH Z 156 " =    3.017
peak=    4.779 closest distance to " O   HOH Z 411 " =    3.152
peak=    4.744 closest distance to " CB  ARG A 275 " =    1.073
peak=    4.736 closest distance to " O   HOH Z  49 " =    1.383
peak=    4.700 closest distance to " O   HOH Z 124 " =    1.836
peak=    4.664 closest distance to " O   HOH Z  11 " =    1.479
peak=    4.656 closest distance to " O   HOH Z 126 " =    2.008
peak=    4.622 closest distance to " O   HOH Z 205 " =    1.195
peak=    4.600 closest distance to " O   HOH Z 400 " =    0.852
peak=    4.577 closest distance to " CD2 LEU A   5 " =    1.202
peak=    4.548 closest distance to " CG  PRO A  54 " =    1.226
peak=    4.537 closest distance to " O   HOH Z 199 " =    1.268
peak=    4.529 closest distance to " O   HOH Z 182 " =    1.228
peak=    4.485 closest distance to " O   SER A  62 " =    0.933
peak=    4.463 closest distance to " O   HOH Z 135 " =    2.149
peak=    4.432 closest distance to " O   HOH Z  47 " =    1.846
peak=    4.419 closest distance to " O   HOH Z  61 " =    1.361
peak=    4.355 closest distance to " O   HOH Z 131 " =    0.923
peak=    4.337 closest distance to " O   HOH Z 155 " =    2.017
peak=    4.305 closest distance to " NE2 GLN A  89 " =    1.240
peak=    4.295 closest distance to " O   HOH Z 394 " =    1.893
peak=    4.292 closest distance to " OE2 GLU A  44 " =    1.265
peak=    4.292 closest distance to " CA  ARG A  66 " =    1.292
peak=    4.227 closest distance to " O   HOH Z 374 " =    1.212
peak=    4.206 closest distance to " CB  ALA A  34 " =    1.090
peak=    4.194 closest distance to " OG ASER A 134 " =    1.523
peak=    4.191 closest distance to " O   HOH Z 426 " =    2.051
peak=    4.181 closest distance to " CA  TYR A  30 " =    0.971
peak=    4.179 closest distance to " CB  GLN A  73 " =    1.030
peak=    4.176 closest distance to " N   GLN A  55 " =    0.876
peak=    4.148 closest distance to " N   LYS A 166 " =    0.999
peak=    4.141 closest distance to " CA  ALA A  21 " =    1.444
peak=    4.130 closest distance to " O   HOH Z   4 " =    1.328
peak=    4.127 closest distance to " O   HOH Z 272 " =    2.166
peak=    4.103 closest distance to " CB  PRO A  54 " =    0.813
peak=    4.088 closest distance to " O   HOH Z 234 " =    3.709
peak=    4.087 closest distance to " NH1 ARG A 138 " =    0.986
peak=    4.064 closest distance to " O   GLN A  55 " =    0.881
peak=    4.062 closest distance to " O   HOH Z 133 " =    1.802
peak=    4.057 closest distance to " CB  VAL A 230 " =    1.295
peak=    4.051 closest distance to " CA  VAL A 296 " =    1.216
peak=    4.037 closest distance to " O   HOH Z 137 " =    2.018
peak=    4.035 closest distance to " O   HOH Z  80 " =    2.324
peak=    4.034 closest distance to " O   HOH Z 202 " =    1.565
peak=    4.034 closest distance to " O   HOH Z 433 " =    1.939
peak=    4.019 closest distance to " O   HOH Z  43 " =    1.985
peak=    4.017 closest distance to " OE1 GLN A  58 " =    5.752
peak=    4.013 closest distance to " CB  PRO A 198 " =    1.166
peak=    4.007 closest distance to " CA  VAL A  41 " =    0.807
peak=    4.006 closest distance to " CD  LYS A 119 " =    1.136
peak=    3.974 closest distance to " O   HOH Z 331 " =    1.379
peak=    3.971 closest distance to " O   PHE A  61 " =    1.238
peak=    3.969 closest distance to " O   HOH Z  47 " =    2.467
peak=    3.969 closest distance to " O   HOH Z 389 " =    1.916
peak=    3.967 closest distance to " OD2 ASP A 286 " =    3.028
peak=    3.965 closest distance to " O   HOH Z 193 " =    1.790
peak=    3.960 closest distance to " O   GLY A  91 " =    1.309
peak=    3.956 closest distance to " CG1BVAL A 121 " =    1.319
peak=    3.952 closest distance to " CD2 LEU A 228 " =    1.131
peak=    3.943 closest distance to " CB  ALA A 100 " =    1.515
peak=    3.933 closest distance to " O   HOH Z 243 " =    1.103
peak=    3.932 closest distance to " CG2 VAL A  78 " =    1.059
peak=    3.922 closest distance to " CB  GLN A 183 " =    1.245
peak=    3.899 closest distance to " CB  SER A  63 " =    1.320
peak=    3.895 closest distance to " O   HOH Z  68 " =    1.854
peak=    3.891 closest distance to " O   HOH Z  97 " =    1.642
peak=    3.874 closest distance to " CE  LYS A 119 " =    1.464
peak=    3.866 closest distance to " O   HOH Z 369 " =    2.067
peak=    3.864 closest distance to " O   HOH Z  92 " =    1.400
peak=    3.858 closest distance to " O   HOH Z 189 " =    2.492
peak=    3.857 closest distance to " O   HOH Z  54 " =    1.155
peak=    3.856 closest distance to " O   HOH Z 142 " =    1.570
peak=    3.854 closest distance to " O   HOH Z 105 " =    1.105
peak=    3.850 closest distance to " O   HOH Z  99 " =    1.957
peak=    3.848 closest distance to " O   HOH Z 263 " =    1.515
peak=    3.848 closest distance to " O   HOH Z 211 " =    1.396
peak=    3.846 closest distance to " CB  GLN A  58 " =    0.925
peak=    3.846 closest distance to " O   HOH Z  39 " =    1.603
peak=    3.844 closest distance to " O   HOH Z 102 " =    1.349
peak=    3.840 closest distance to " O   HOH Z 416 " =    1.306
peak=    3.835 closest distance to " CD  LYS A 166 " =    1.817
peak=    3.834 closest distance to " CA  ALA A 160 " =    0.945
peak=    3.833 closest distance to " CB  LYS A  76 " =    1.178
peak=    3.830 closest distance to " OD1 ASN A  60 " =    1.228
peak=    3.829 closest distance to " O   HOH Z 136 " =    1.554
peak=    3.828 closest distance to " O   HOH Z 132 " =    1.553
peak=    3.823 closest distance to " CD ALYS A 290 " =    1.025
peak=    3.822 closest distance to " CA  ALA A 295 " =    1.027
peak=    3.808 closest distance to " O   HOH Z 240 " =    1.896
peak=    3.803 closest distance to " CB  GLN A 194 " =    0.872
peak=    3.792 closest distance to " OE1 GLN A  11 " =    1.993
peak=    3.785 closest distance to " OD1 ASP A 238 " =    0.952
peak=    3.783 closest distance to " O   HOH Z 137 " =    2.158
peak=    3.782 closest distance to " O   HOH Z 172 " =    2.057
peak=    3.777 closest distance to " NZ  LYS A 117 " =    2.989
peak=    3.767 closest distance to " O   HOH Z 361 " =    2.854
peak=    3.754 closest distance to " O   HOH Z 363 " =    1.107
peak=    3.749 closest distance to " N   TRP A 177 " =    1.670
peak=    3.746 closest distance to " CB  ASN A 187 " =    1.236
peak=    3.739 closest distance to " O   HOH Z 152 " =    1.839
peak=    3.732 closest distance to " O   HOH Z 108 " =    1.465
peak=    3.730 closest distance to " CA  SER A  12 " =    1.453
peak=    3.719 closest distance to " O   HOH Z 417 " =    1.103
peak=    3.717 closest distance to " O   HOH Z 301 " =    1.323
peak=    3.716 closest distance to " CG AARG A 275 " =    1.289
peak=    3.701 closest distance to " O   HOH Z 425 " =    1.385
peak=    3.698 closest distance to " CB  VAL A 265 " =    1.354
peak=    3.689 closest distance to " N   HIS A 108 " =    1.859
peak=    3.687 closest distance to " O   HOH Z  50 " =    2.025
peak=    3.686 closest distance to " CB  SER A  26 " =    0.974
peak=    3.684 closest distance to " O   HOH Z   9 " =    2.401
peak=    3.682 closest distance to " CD  LYS A 289 " =    1.046
peak=    3.682 closest distance to " O   HOH Z 352 " =    1.281
peak=    3.677 closest distance to " O   HOH Z 120 " =    1.280
peak=    3.671 closest distance to " CD  ARG A 269 " =    1.171
peak=    3.669 closest distance to " N   ALA A 100 " =    0.921
peak=    3.667 closest distance to " CB  PHE A  61 " =    0.946
peak=    3.666 closest distance to " O   LYS A 289 " =    1.064
peak=    3.656 closest distance to " CG  PRO A 243 " =    1.318
peak=    3.652 closest distance to " O   HOH Z  47 " =    1.657
peak=    3.651 closest distance to " CA  LEU A 282 " =    1.150
peak=    3.648 closest distance to " O   HOH Z  38 " =    1.463
peak=    3.644 closest distance to " CB BVAL A  41 " =    1.259
peak=    3.643 closest distance to " C   SER A  32 " =    1.132
peak=    3.642 closest distance to " O   HOH Z  44 " =    1.965
peak=    3.641 closest distance to " N   VAL A 121 " =    0.827
peak=    3.626 closest distance to " CG1 VAL A 153 " =    1.236
peak=    3.619 closest distance to " O   HOH Z  63 " =    1.975
peak=    3.603 closest distance to " CB  TYR A 169 " =    0.922
peak=    3.601 closest distance to " O   HOH Z 215 " =    1.514
peak=    3.596 closest distance to " CD  ARG A 138 " =    1.274
peak=    3.595 closest distance to " CB  ALA A 244 " =    1.117
peak=    3.586 closest distance to " OG  SER A  62 " =    3.571
peak=    3.578 closest distance to " CG1 ILE A  33 " =    1.459
peak=    3.576 closest distance to " O   HOH Z   4 " =    1.924
peak=    3.573 closest distance to " O   HOH Z 225 " =    1.984
peak=    3.568 closest distance to " O   HOH Z 364 " =    1.437
peak=    3.568 closest distance to " O   HOH Z 232 " =    2.046
peak=    3.565 closest distance to " O   SER A 164 " =    1.305
peak=    3.562 closest distance to " O   HOH Z 133 " =    1.854
peak=    3.560 closest distance to " O   HOH Z 258 " =    2.913
peak=    3.559 closest distance to " CG AARG A 275 " =    0.979
peak=    3.557 closest distance to " O   HOH Z 236 " =    1.185
peak=    3.556 closest distance to " CB  MET A  47 " =    1.181
peak=    3.555 closest distance to " CB  GLN A 223 " =    1.502
peak=    3.550 closest distance to " CA  GLU A 152 " =    0.967
peak=    3.549 closest distance to " CA  LYS A 117 " =    1.334
peak=    3.548 closest distance to " O   HOH Z 427 " =    3.434
peak=    3.547 closest distance to " N   ASN A 110 " =    1.265
peak=    3.540 closest distance to " O   HOH Z  78 " =    1.381
peak=    3.540 closest distance to " O   HOH Z 186 " =    1.149
peak=    3.540 closest distance to " O   GLY A 211 " =    1.140
peak=    3.539 closest distance to " CG  PRO A 280 " =    0.939
peak=    3.532 closest distance to " CA  TRP A  85 " =    1.164
peak=    3.529 closest distance to " CG  PRO A 198 " =    1.168
peak=    3.527 closest distance to " N   ASN A  39 " =    1.240
peak=    3.524 closest distance to " O   HOH Z  30 " =    1.875
peak=    3.521 closest distance to " NH2BARG A 145 " =    1.838
peak=    3.512 closest distance to " O   HOH Z 261 " =    1.943
peak=    3.505 closest distance to " O   HOH Z 196 " =    2.108
peak=    3.498 closest distance to " CG2 VAL A  67 " =    0.982
peak=    3.497 closest distance to " O   PRO A 198 " =    1.559
peak=    3.493 closest distance to " O   HOH Z  85 " =    2.068
peak=    3.489 closest distance to " CZ3 TRP A  92 " =    1.044
peak=    3.486 closest distance to " O   HOH Z 183 " =    1.418
peak=    3.482 closest distance to " CB  GLN A  88 " =    1.326
peak=    3.481 closest distance to " CA  LEU A 101 " =    1.493
peak=    3.480 closest distance to " CD1 TRP A 274 " =    1.109
peak=    3.473 closest distance to " OG  SER A  22 " =    2.819
peak=    3.465 closest distance to " CA  TYR A 116 " =    1.578
peak=    3.463 closest distance to " CB  ASP A 107 " =    1.034
peak=    3.462 closest distance to " NH1 ARG A  14 " =    1.185
peak=    3.456 closest distance to " O   HOH Z 237 " =    2.024
peak=    3.453 closest distance to " CB  ALA A   1 " =    1.364
peak=    3.453 closest distance to " CG2 THR A 220 " =    0.744
peak=    3.449 closest distance to " O   HOH Z 281 " =    4.023
peak=    3.449 closest distance to " C   GLY A  80 " =    1.222
peak=    3.444 closest distance to " O   HOH Z 404 " =    1.568
peak=    3.439 closest distance to " O   HOH Z  89 " =    3.504
peak=    3.436 closest distance to " OG1 THR A 294 " =    1.586
peak=    3.435 closest distance to " ND1 HIS A  81 " =    1.333
peak=    3.433 closest distance to " CA  LEU A   5 " =    0.960
peak=    3.429 closest distance to " OD2 ASP A 200 " =    1.351
peak=    3.426 closest distance to " O   HOH Z 214 " =    2.067
peak=    3.424 closest distance to " CB  ALA A 256 " =    1.015
peak=    3.422 closest distance to " O   HOH Z  13 " =    1.881
peak=    3.418 closest distance to " O   HOH Z 276 " =    1.507
peak=    3.413 closest distance to " OG BSER A 164 " =    2.377
peak=    3.411 closest distance to " OG  SER A  97 " =    3.441
peak=    3.411 closest distance to " O   HOH Z 398 " =    1.461
peak=    3.409 closest distance to " O   HOH Z 174 " =    1.428
peak=    3.407 closest distance to " CB  TRP A 266 " =    0.974
peak=    3.401 closest distance to " O   HOH Z  97 " =    2.464
peak=    3.401 closest distance to " N   TYR A  15 " =    1.031
peak=    3.400 closest distance to " CB  ASN A 148 " =    1.089
peak=    3.400 closest distance to " O   HOH Z 128 " =    2.088
peak=    3.395 closest distance to " O   HOH Z 415 " =    3.455
peak=    3.394 closest distance to " O   HOH Z 379 " =    1.588
peak=    3.391 closest distance to " CB  ALA A 137 " =    1.284
peak=    3.381 closest distance to " CA  ALA A   9 " =    1.266
peak=    3.381 closest distance to " CG2 VAL A 257 " =    1.800
peak=    3.381 closest distance to " CA  ALA A  43 " =    1.481
peak=    3.378 closest distance to " O   HOH Z 284 " =    2.920
peak=    3.377 closest distance to " O   HOH Z 387 " =    2.412
peak=    3.376 closest distance to " O   HOH Z  88 " =    3.272
peak=    3.373 closest distance to " O   HOH Z 287 " =    1.879
peak=    3.373 closest distance to " O   HOH Z 272 " =    1.057
peak=    3.373 closest distance to " O   HOH Z 112 " =    1.678
peak=    3.362 closest distance to " O   HOH Z 252 " =    1.469
peak=    3.361 closest distance to " CB  THR A  31 " =    1.527
peak=    3.360 closest distance to " CD1 TRP A  85 " =    1.280
peak=    3.357 closest distance to " CA  ARG A 102 " =    1.490
peak=    3.353 closest distance to " O   HOH Z 424 " =    3.584
peak=    3.350 closest distance to " CG  PRO A 213 " =    1.390
peak=    3.350 closest distance to " CB  LEU A 261 " =    1.333
peak=    3.340 closest distance to " O   HOH Z 149 " =    2.166
peak=    3.334 closest distance to " O   HOH Z  25 " =    3.388
peak=    3.329 closest distance to " CB  TYR A 247 " =    1.027
peak=    3.326 closest distance to " O   HOH Z 403 " =    2.205
peak=    3.325 closest distance to " O   HOH Z 189 " =    3.409
peak=    3.325 closest distance to " ND2 ASN A 209 " =    1.731
peak=    3.323 closest distance to " CG2 THR A 251 " =    1.218
peak=    3.321 closest distance to " CB  ASP A 140 " =    0.813
peak=    3.319 closest distance to " CD  LYS A 289 " =    4.010
peak=    3.319 closest distance to " O   HOH Z 316 " =    2.569
peak=    3.318 closest distance to " O   HOH Z 403 " =    1.461
peak=    3.313 closest distance to " O   HOH Z 326 " =    1.312
peak=    3.312 closest distance to " CE  MET A  93 " =    1.457
peak=    3.303 closest distance to " O   HOH Z 423 " =    3.316
peak=    3.300 closest distance to " CA  THR A 246 " =    1.157
peak=    3.293 closest distance to " CD2 LEU A 255 " =    1.368
peak=    3.289 closest distance to " CB  MET A  40 " =    0.747
peak=    3.289 closest distance to " O   HOH Z 118 " =    1.865
peak=    3.284 closest distance to " CB  ALA A 114 " =    1.298
peak=    3.280 closest distance to " CG2 THR A 221 " =    1.084
peak=    3.276 closest distance to " O   HOH Z  87 " =    2.398
peak=    3.273 closest distance to " CB  ASN A 217 " =    1.049
peak=    3.273 closest distance to " O   HOH Z  50 " =    3.601
peak=    3.273 closest distance to " N   GLU A  53 " =    1.552
peak=    3.270 closest distance to " CB  PHE A  16 " =    1.401
peak=    3.268 closest distance to " CB  TRP A 179 " =    1.435
peak=    3.267 closest distance to " O   HOH Z  63 " =    2.172
peak=    3.266 closest distance to " CA  ASP A 124 " =    0.723
peak=    3.264 closest distance to " O   HOH Z 380 " =    1.896
peak=    3.264 closest distance to " CA  VAL A 126 " =    1.125
peak=    3.264 closest distance to " CB  SER A 273 " =    0.856
peak=    3.260 closest distance to " CB  ASN A 285 " =    0.842
peak=    3.257 closest distance to " NH2AARG A 145 " =    2.090
peak=    3.256 closest distance to " O   HOH Z 217 " =    1.956
peak=    3.252 closest distance to " CG2 VAL A 202 " =    1.213
peak=    3.251 closest distance to " C   PRO A 198 " =    1.256
peak=    3.251 closest distance to " O   HOH Z 336 " =    1.840
peak=    3.250 closest distance to " NE AARG A 275 " =    1.477
peak=    3.241 closest distance to " O   HOH Z 315 " =    2.114
peak=    3.240 closest distance to " O   ASN A 301 " =    2.726
peak=    3.233 closest distance to " OD2 ASP A  50 " =    1.185
peak=    3.230 closest distance to " CB  TYR A 116 " =    1.694
peak=    3.227 closest distance to " NZ  LYS A  76 " =    1.471
peak=    3.226 closest distance to " CG  LEU A 167 " =    1.092
peak=    3.225 closest distance to " O   HOH Z 151 " =    1.537
peak=    3.223 closest distance to " O   HOH Z 174 " =    1.807
peak=    3.223 closest distance to " O   GLY A  57 " =    0.939
peak=    3.223 closest distance to " CG2 VAL A 265 " =    1.139
peak=    3.222 closest distance to " O   VAL A  72 " =    1.221
peak=    3.219 closest distance to " CG  PHE A 218 " =    0.982
peak=    3.216 closest distance to " OD1 ASN A 301 " =    1.654
peak=    3.216 closest distance to " O   HOH Z 414 " =    1.172
peak=    3.212 closest distance to " CD  GLU A 152 " =    0.810
peak=    3.209 closest distance to " CG  PRO A 243 " =    2.420
peak=    3.207 closest distance to " CG  ARG A 269 " =    0.950
peak=    3.206 closest distance to " O   HOH Z 327 " =    3.249
peak=    3.205 closest distance to " O   SER A 164 " =    1.469
peak=    3.205 closest distance to " ND1 HIS A 207 " =    0.759
peak=    3.204 closest distance to " O   HOH Z  69 " =    1.182
peak=    3.199 closest distance to " CA  THR A  42 " =    0.912
peak=    3.198 closest distance to " N   ARG A 156 " =    1.337
peak=    3.197 closest distance to " CB  GLU A 277 " =    1.061
peak=    3.197 closest distance to " O   HOH Z 145 " =    1.471
peak=    3.196 closest distance to " O   HOH Z 133 " =    1.915
peak=    3.195 closest distance to " O   HOH Z 146 " =    1.155
peak=    3.195 closest distance to " O   HOH Z 368 " =    1.146
peak=    3.195 closest distance to " CB  TRP A 123 " =    1.103
peak=    3.194 closest distance to " CD1 LEU A 300 " =    1.032
peak=    3.192 closest distance to " O   HOH Z 389 " =    2.313
peak=    3.189 closest distance to " O   HOH Z 418 " =    1.480
peak=    3.182 closest distance to " CG2 THR A  31 " =    1.599
peak=    3.179 closest distance to " O   HOH Z 406 " =    1.280
peak=    3.170 closest distance to " CE1 HIS A 108 " =    0.995
peak=    3.169 closest distance to " NH2 ARG A  79 " =    1.504
peak=    3.168 closest distance to " CE  LYS A  76 " =    0.944
peak=    3.166 closest distance to " O   HOH Z  71 " =    2.099
peak=    3.162 closest distance to " O   HOH Z  62 " =    1.872
peak=    3.155 closest distance to " O   HOH Z 356 " =    2.692
peak=    3.151 closest distance to " O   HOH Z 130 " =    2.540
peak=    3.149 closest distance to " O   HOH Z  66 " =    2.232
peak=    3.149 closest distance to " CD1 LEU A 228 " =    1.511
peak=    3.140 closest distance to " O   HOH Z 130 " =    3.879
peak=    3.138 closest distance to " CG  GLN A  11 " =    1.504
peak=    3.133 closest distance to " NH1AARG A 145 " =    1.018
peak=    3.132 closest distance to " CA  GLY A 196 " =    1.000
peak=    3.128 closest distance to " O   HOH Z 271 " =    2.283
peak=    3.127 closest distance to " CA  GLY A 147 " =    0.758
peak=    3.125 closest distance to " O   HOH Z 156 " =    2.179
peak=    3.125 closest distance to " CA  GLY A 267 " =    1.291
peak=    3.114 closest distance to " O   HOH Z 214 " =    0.955
peak=    3.111 closest distance to " O   HOH Z 154 " =    1.256
peak=    3.093 closest distance to " O   HOH Z   1 " =    2.859
peak=    3.087 closest distance to " O   HOH Z 192 " =    1.458
peak=    3.081 closest distance to " O   HOH Z 249 " =    1.188
peak=    3.077 closest distance to " CA  THR A 221 " =    0.936
peak=    3.075 closest distance to " O   HOH Z 139 " =    4.345
peak=    3.074 closest distance to " CA  ALA A 248 " =    1.128
peak=    3.058 closest distance to " NH1 ARG A 138 " =    2.297
peak=    3.058 closest distance to " CA  MET A 105 " =    1.172
peak=    3.053 closest distance to " O   HOH Z 193 " =    2.255
peak=    3.048 closest distance to " CB  ARG A  56 " =    0.995
peak=    3.048 closest distance to " O   HOH Z 214 " =    1.424
peak=    3.017 closest distance to " O   TRP A  92 " =    1.417
peak=    3.006 closest distance to " CA  SER A  12 " =    1.676

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 217         
Filter by distance & map next to the model:
   mapped sites are within: 0.363 - 5.134
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 213 from: 217
   mapped sites are within: 0.788 - 5.134

peak=   -4.832 closest distance to " O   HOH Z  52 " =    2.340
peak=   -4.570 closest distance to " O   HOH Z 166 " =    1.623
peak=   -4.520 closest distance to " NH2 ARG A  66 " =    1.329
peak=   -4.492 closest distance to " CG2 VAL A 230 " =    0.998
peak=   -4.407 closest distance to " CA  SER A 164 " =    1.552
peak=   -4.378 closest distance to " O   ALA A  34 " =    2.060
peak=   -4.358 closest distance to " O   HOH Z 401 " =    1.644
peak=   -4.345 closest distance to " O   HOH Z 430 " =    1.376
peak=   -4.338 closest distance to " NE2 GLN A  55 " =    2.273
peak=   -4.229 closest distance to " CD2 PHE A  59 " =    2.440
peak=   -4.187 closest distance to " O   HOH Z 120 " =    1.193
peak=   -4.178 closest distance to " O   HOH Z 380 " =    4.211
peak=   -4.168 closest distance to " O   HOH Z 166 " =    2.301
peak=   -4.119 closest distance to " O   HOH Z 151 " =    1.230
peak=   -4.113 closest distance to " O   HOH Z  13 " =    1.304
peak=   -4.012 closest distance to " OG ASER A 134 " =    0.995
peak=   -4.005 closest distance to " O   HOH Z 231 " =    1.358
peak=   -3.966 closest distance to " CB  SER A 146 " =    2.202
peak=   -3.959 closest distance to " OG1 THR A   4 " =    1.599
peak=   -3.959 closest distance to " C   ASN A 187 " =    1.908
peak=   -3.951 closest distance to " OG1 THR A  82 " =    1.810
peak=   -3.942 closest distance to " N   ALA A 114 " =    1.102
peak=   -3.907 closest distance to " O   LEU A 300 " =    2.612
peak=   -3.882 closest distance to " N   GLN A  58 " =    1.738
peak=   -3.876 closest distance to " O   GLY A 118 " =    2.020
peak=   -3.874 closest distance to " CA  SER A 276 " =    1.395
peak=   -3.871 closest distance to " O   HOH Z 221 " =    0.950
peak=   -3.869 closest distance to " N   ARG A 275 " =    1.096
peak=   -3.855 closest distance to " CB  ALA A 227 " =    2.464
peak=   -3.850 closest distance to " CB  GLN A  55 " =    1.602
peak=   -3.844 closest distance to " O   HOH Z 275 " =    1.246
peak=   -3.837 closest distance to " O   HOH Z 325 " =    1.146
peak=   -3.832 closest distance to " O   HOH Z  56 " =    2.246
peak=   -3.806 closest distance to " O   HOH Z 266 " =    4.450
peak=   -3.801 closest distance to " OG  SER A  97 " =    2.346
peak=   -3.799 closest distance to " CD1 PHE A  59 " =    1.947
peak=   -3.782 closest distance to " C   GLN A  55 " =    1.063
peak=   -3.763 closest distance to " CB  ALA A 100 " =    1.905
peak=   -3.762 closest distance to " N   GLY A  17 " =    1.476
peak=   -3.737 closest distance to " N   ALA A 226 " =    2.215
peak=   -3.735 closest distance to " O   HOH Z 274 " =    2.691
peak=   -3.733 closest distance to " OE2 GLU A   2 " =    1.493
peak=   -3.724 closest distance to " CE2 TRP A  85 " =    1.129
peak=   -3.710 closest distance to " O   HOH Z 158 " =    1.831
peak=   -3.702 closest distance to " CA  VAL A 197 " =    1.099
peak=   -3.694 closest distance to " OD2 ASP A 162 " =    1.375
peak=   -3.692 closest distance to " CB  ALA A 161 " =    2.553
peak=   -3.692 closest distance to " O   HOH Z 400 " =    1.067
peak=   -3.679 closest distance to " CE3 TRP A 150 " =    1.788
peak=   -3.650 closest distance to " CG  ARG A 138 " =    0.823
peak=   -3.641 closest distance to " N   GLU A   2 " =    1.153
peak=   -3.640 closest distance to " O   HOH Z 138 " =    1.275
peak=   -3.636 closest distance to " O   TRP A 179 " =    1.979
peak=   -3.632 closest distance to " O   VAL A 121 " =    1.067
peak=   -3.621 closest distance to " O   HOH Z 222 " =    1.269
peak=   -3.614 closest distance to " OG  SER A  26 " =    1.695
peak=   -3.612 closest distance to " O   GLY A 211 " =    1.412
peak=   -3.605 closest distance to " O   TYR A  15 " =    1.498
peak=   -3.605 closest distance to " OD2 ASP A 171 " =    1.885
peak=   -3.602 closest distance to " CA  GLY A  23 " =    2.229
peak=   -3.600 closest distance to " O   HOH Z 410 " =    2.277
peak=   -3.599 closest distance to " OH  TYR A 169 " =    0.995
peak=   -3.590 closest distance to " O   HOH Z 109 " =    3.410
peak=   -3.590 closest distance to " O   VAL A  67 " =    2.675
peak=   -3.584 closest distance to " O   HOH Z 414 " =    1.462
peak=   -3.579 closest distance to " O   HOH Z 291 " =    1.268
peak=   -3.576 closest distance to " O   HOH Z 385 " =    3.908
peak=   -3.571 closest distance to " O   HOH Z 186 " =    1.301
peak=   -3.566 closest distance to " N   VAL A  72 " =    0.975
peak=   -3.565 closest distance to " O   SER A  62 " =    1.666
peak=   -3.562 closest distance to " CD2 TYR A 293 " =    2.071
peak=   -3.561 closest distance to " CG  ASP A 231 " =    0.788
peak=   -3.560 closest distance to " N   GLY A  75 " =    1.427
peak=   -3.559 closest distance to " CD  ARG A 138 " =    1.399
peak=   -3.558 closest distance to " CG  ARG A 269 " =    2.333
peak=   -3.555 closest distance to " O   THR A  18 " =    1.707
peak=   -3.550 closest distance to " CD2 PHE A  61 " =    1.908
peak=   -3.548 closest distance to " CA  GLY A 203 " =    2.230
peak=   -3.547 closest distance to " NH1BARG A 190 " =    1.936
peak=   -3.539 closest distance to " NE2 GLN A  88 " =    0.998
peak=   -3.536 closest distance to " O   HOH Z  86 " =    2.498
peak=   -3.536 closest distance to " O   HOH Z  91 " =    2.155
peak=   -3.530 closest distance to " OD2 ASP A 132 " =    1.370
peak=   -3.529 closest distance to " O   HOH Z 292 " =    4.374
peak=   -3.523 closest distance to " O   HOH Z  93 " =    1.454
peak=   -3.501 closest distance to " O   HOH Z 193 " =    1.377
peak=   -3.499 closest distance to " O   HOH Z 117 " =    1.416
peak=   -3.498 closest distance to " O   HOH Z 396 " =    1.755
peak=   -3.488 closest distance to " NH2AARG A 275 " =    5.134
peak=   -3.484 closest distance to " O   HOH Z 423 " =    1.138
peak=   -3.475 closest distance to " N   PHE A  61 " =    0.978
peak=   -3.459 closest distance to " CG2 ILE A  49 " =    2.742
peak=   -3.452 closest distance to " CD1 TRP A 179 " =    1.196
peak=   -3.452 closest distance to " O   HOH Z 198 " =    1.685
peak=   -3.439 closest distance to " O   HOH Z 210 " =    0.885
peak=   -3.430 closest distance to " CD2 HIS A 115 " =    1.002
peak=   -3.427 closest distance to " N   THR A 235 " =    1.212
peak=   -3.423 closest distance to " O   HOH Z 406 " =    1.320
peak=   -3.417 closest distance to " O   HOH Z 345 " =    2.542
peak=   -3.409 closest distance to " CG  GLU A   2 " =    1.460
peak=   -3.404 closest distance to " O   HOH Z  53 " =    2.030
peak=   -3.398 closest distance to " O   HOH Z 118 " =    4.743
peak=   -3.398 closest distance to " CB  SER A  62 " =    1.092
peak=   -3.386 closest distance to " CA  TYR A  68 " =    2.463
peak=   -3.378 closest distance to " O   HOH Z 369 " =    2.249
peak=   -3.368 closest distance to " CG AARG A 275 " =    2.303
peak=   -3.361 closest distance to " O   HOH Z 111 " =    2.913
peak=   -3.347 closest distance to " CB  ALA A  43 " =    2.504
peak=   -3.339 closest distance to " OG  SER A  32 " =    1.421
peak=   -3.336 closest distance to " C   THR A 279 " =    1.142
peak=   -3.336 closest distance to " OE1 GLN A 223 " =    2.561
peak=   -3.332 closest distance to " O   HOH Z 377 " =    2.182
peak=   -3.331 closest distance to " CD  LYS A 289 " =    2.509
peak=   -3.331 closest distance to " CA  ASN A 127 " =    1.059
peak=   -3.331 closest distance to " N   ASP A 272 " =    1.304
peak=   -3.331 closest distance to " OD1 ASP A 298 " =    2.159
peak=   -3.331 closest distance to " OD2 ASP A  65 " =    1.268
peak=   -3.328 closest distance to " O   HOH Z 435 " =    1.854
peak=   -3.326 closest distance to " O   HOH Z  37 " =    1.348
peak=   -3.323 closest distance to " CG1 VAL A 296 " =    1.457
peak=   -3.319 closest distance to " O   HOH Z  48 " =    3.844
peak=   -3.318 closest distance to " CG2BVAL A  41 " =    2.447
peak=   -3.317 closest distance to " O   PRO A 198 " =    1.302
peak=   -3.313 closest distance to " CD2 LEU A 237 " =    2.511
peak=   -3.313 closest distance to " CB  ALA A 291 " =    2.190
peak=   -3.309 closest distance to " O   HOH Z 189 " =    1.835
peak=   -3.309 closest distance to " CA  GLN A  58 " =    1.252
peak=   -3.309 closest distance to " O   HOH Z 407 " =    1.321
peak=   -3.306 closest distance to " CA  ASP A 298 " =    1.072
peak=   -3.306 closest distance to " O   HOH Z 280 " =    1.300
peak=   -3.305 closest distance to " CD  ARG A 139 " =    1.365
peak=   -3.305 closest distance to " O   HOH Z  38 " =    1.465
peak=   -3.304 closest distance to " OG  SER A  87 " =    1.381
peak=   -3.303 closest distance to " O   HOH Z 269 " =    3.695
peak=   -3.298 closest distance to " NH1 ARG A 195 " =    2.756
peak=   -3.297 closest distance to " O   ALA A 100 " =    2.186
peak=   -3.297 closest distance to " O   HOH Z 252 " =    0.829
peak=   -3.292 closest distance to " O   HOH Z 251 " =    4.496
peak=   -3.291 closest distance to " O   HOH Z 103 " =    1.843
peak=   -3.290 closest distance to " SD  MET A  93 " =    1.779
peak=   -3.289 closest distance to " O   MET A  40 " =    2.660
peak=   -3.286 closest distance to " C   VAL A 265 " =    1.034
peak=   -3.285 closest distance to " O   HOH Z 111 " =    1.378
peak=   -3.274 closest distance to " C   LEU A 255 " =    1.636
peak=   -3.273 closest distance to " OG  SER A  63 " =    1.360
peak=   -3.264 closest distance to " O   ILE A 120 " =    0.913
peak=   -3.264 closest distance to " O   HOH Z 427 " =    1.408
peak=   -3.263 closest distance to " O   MET A 113 " =    1.117
peak=   -3.262 closest distance to " CG  PRO A 243 " =    1.322
peak=   -3.261 closest distance to " CB  GLN A  73 " =    0.916
peak=   -3.261 closest distance to " CE1 HIS A 115 " =    1.386
peak=   -3.259 closest distance to " O   ALA A   1 " =    2.045
peak=   -3.256 closest distance to " O   HOH Z 408 " =    1.214
peak=   -3.255 closest distance to " CA  GLY A 133 " =    1.885
peak=   -3.251 closest distance to " O   HOH Z 282 " =    1.531
peak=   -3.248 closest distance to " CD1 LEU A  25 " =    2.550
peak=   -3.247 closest distance to " O   HOH Z 318 " =    1.108
peak=   -3.247 closest distance to " O   HOH Z 124 " =    1.402
peak=   -3.243 closest distance to " CA  ASN A 110 " =    1.019
peak=   -3.243 closest distance to " O   HOH Z 184 " =    0.908
peak=   -3.238 closest distance to " NE2 GLN A  73 " =    1.448
peak=   -3.237 closest distance to " O   HOH Z 423 " =    2.437
peak=   -3.235 closest distance to " O   HOH Z 154 " =    1.686
peak=   -3.234 closest distance to " CZ3 TRP A  92 " =    1.206
peak=   -3.227 closest distance to " CG  ASP A  50 " =    2.140
peak=   -3.223 closest distance to " CB  CYS A 254 " =    2.401
peak=   -3.219 closest distance to " CG  ARG A 259 " =    2.542
peak=   -3.219 closest distance to " CG  MET A 105 " =    0.924
peak=   -3.218 closest distance to " SG  CYS A 254 " =    3.099
peak=   -3.215 closest distance to " O   HOH Z 151 " =    2.735
peak=   -3.214 closest distance to " O   HOH Z 297 " =    3.837
peak=   -3.213 closest distance to " N   GLY A 262 " =    2.158
peak=   -3.210 closest distance to " CA  ARG A  24 " =    1.418
peak=   -3.200 closest distance to " O   GLY A  23 " =    1.382
peak=   -3.199 closest distance to " O   HOH Z 127 " =    2.246
peak=   -3.196 closest distance to " CG  TYR A 169 " =    2.190
peak=   -3.191 closest distance to " O   HOH Z  92 " =    1.445
peak=   -3.190 closest distance to " O   VAL A 197 " =    1.340
peak=   -3.189 closest distance to " O   HOH Z 185 " =    2.128
peak=   -3.184 closest distance to " OG  SER A 206 " =    1.869
peak=   -3.177 closest distance to " CD1 LEU A 228 " =    2.539
peak=   -3.174 closest distance to " O   HOH Z  49 " =    0.827
peak=   -3.172 closest distance to " O   HOH Z 139 " =    3.896
peak=   -3.172 closest distance to " CZ  TYR A 169 " =    1.793
peak=   -3.168 closest distance to " CA  LEU A 222 " =    2.548
peak=   -3.165 closest distance to " N   LEU A 282 " =    2.349
peak=   -3.164 closest distance to " O   HOH Z  69 " =    0.985
peak=   -3.164 closest distance to " CD2 LEU A 143 " =    2.495
peak=   -3.163 closest distance to " OH  TYR A 247 " =    1.787
peak=   -3.161 closest distance to " N   SER A   3 " =    1.236
peak=   -3.161 closest distance to " CA  MET A  93 " =    0.916
peak=   -3.159 closest distance to " ND2 ASN A  74 " =    1.066
peak=   -3.157 closest distance to " CB  ARG A 156 " =    2.558
peak=   -3.156 closest distance to " O   HOH Z 132 " =    1.055
peak=   -3.155 closest distance to " O   HOH Z 171 " =    2.539
peak=   -3.150 closest distance to " C   THR A 264 " =    1.475
peak=   -3.145 closest distance to " CD  ARG A 195 " =    2.232
peak=   -3.142 closest distance to " NH2 ARG A  36 " =    1.182
peak=   -3.141 closest distance to " O   LEU A 143 " =    1.318
peak=   -3.136 closest distance to " O   HOH Z 246 " =    1.044
peak=   -3.132 closest distance to " CD  GLN A  77 " =    1.017
peak=   -3.124 closest distance to " O   HOH Z 105 " =    2.028
peak=   -3.117 closest distance to " CG2 THR A 251 " =    1.572
peak=   -3.111 closest distance to " CB  SER A  63 " =    3.135
peak=   -3.101 closest distance to " O   HOH Z 210 " =    2.457
peak=   -3.097 closest distance to " O   ASN A 170 " =    1.133
peak=   -3.096 closest distance to " O   HOH Z 436 " =    1.407
peak=   -3.094 closest distance to " O   SER A  62 " =    1.033
peak=   -3.091 closest distance to " CE2 PHE A 218 " =    2.141
peak=   -3.088 closest distance to " O   HOH Z 281 " =    2.832
peak=   -3.048 closest distance to " O   TYR A 116 " =    0.919
peak=   -3.036 closest distance to " OH  TYR A 172 " =    1.720
peak=   -3.025 closest distance to " N   LYS A 166 " =    1.929

================= 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    :  0.5054 0.5025   6.307251e+00   6.297615e+00
   1_bss:  0.4981 0.4923   6.219561e+00   6.222764e+00
   1_xyz:  0.4480 0.4712   6.247511e+00   6.267987e+00
   1_adp:  0.4141 0.4683   6.206781e+00   6.262182e+00
   1_occ:  0.4135 0.4686   6.206140e+00   6.262662e+00
   2_bss:  0.4115 0.4636   6.206987e+00   6.262155e+00
   2_xyz:  0.3542 0.4193   6.107702e+00   6.217409e+00
   2_adp:  0.3390 0.4117   6.084702e+00   6.204519e+00
   2_occ:  0.3389 0.4121   6.084529e+00   6.204060e+00
   3_bss:  0.3382 0.4097   6.083621e+00   6.202183e+00
   3_xyz:  0.2826 0.3495   5.944193e+00   6.090469e+00
   3_adp:  0.2634 0.3357   5.898834e+00   6.062159e+00
   3_occ:  0.2633 0.3355   5.898397e+00   6.061523e+00
   4_bss:  0.2621 0.3347   5.896872e+00   6.061405e+00
   4_xyz:  0.2029 0.2630   5.664295e+00   5.864979e+00
   4_adp:  0.1797 0.2422   5.568839e+00   5.786648e+00
   4_occ:  0.1795 0.2420   5.568266e+00   5.786137e+00
   5_bss:  0.1796 0.2424   5.568981e+00   5.786574e+00
   5_xyz:  0.1516 0.2057   5.414676e+00   5.641005e+00
   5_adp:  0.1429 0.1957   5.368875e+00   5.598046e+00
   5_occ:  0.1427 0.1957   5.368886e+00   5.598629e+00
   5_bss:  0.1431 0.1961   5.371411e+00   5.600554e+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   6.127   9.926   7.655   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.127   9.926   7.655   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.127   9.926   7.655   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.127   9.926   7.655   0.000   0.000   0.000
   2_bss:  0.318  38.073   2.552   5.738   4.275   0.000   0.000   0.000
   2_xyz:  0.318  38.073   2.552   5.738   4.275   0.000   0.000   0.000
   2_adp:  0.318  38.073   2.552   5.738   4.275   0.000   0.000   0.000
   2_occ:  0.318  38.073   2.552   5.738   4.275   0.000   0.000   0.000
   3_bss:  0.303  38.074   1.182   3.182   2.215   0.000   0.000   0.000
   3_xyz:  0.303  38.074   1.182   3.182   2.215   0.000   0.000   0.000
   3_adp:  0.303  38.074   1.182   3.182   2.215   0.000   0.000   0.000
   3_occ:  0.303  38.074   1.182   3.182   2.215   0.000   0.000   0.000
   4_bss:  0.317  49.412   0.228   1.839   0.884   0.000   0.000   0.000
   4_xyz:  0.317  49.412   0.228   1.839   0.884   0.000   0.000   0.000
   4_adp:  0.317  49.412   0.228   1.839   0.884   0.000   0.000   0.000
   4_occ:  0.317  49.412   0.228   1.839   0.884   0.000   0.000   0.000
   5_bss:  0.320  54.330  -0.223   1.037   0.235   0.000   0.000   0.000
   5_xyz:  0.320  54.330  -0.223   1.037   0.235   0.000   0.000   0.000
   5_adp:  0.320  54.330  -0.223   1.037   0.235   0.000   0.000   0.000
   5_occ:  0.320  54.330  -0.223   1.037   0.235   0.000   0.000   0.000
   5_bss:  0.320  54.473  -0.455   0.519  -0.064   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.803 0.3174  0.3775    82178.734
   1_bss:  64.892 0.3276  0.4796    79132.053
   1_xyz:  61.575 0.3689  0.5233    69332.434
   1_adp:  59.583 0.3951  0.6426    67346.734
   1_occ:  59.443 0.3971  0.6466    67456.130
   2_bss:  59.171 0.4003  0.5838    66955.538
   2_xyz:  49.653 0.5230  0.7820    54375.442
   2_adp:  47.950 0.5443  0.8177    51415.471
   2_occ:  47.963 0.5442  0.8170    51372.997
   3_bss:  47.682 0.5474  0.7672    50803.312
   3_xyz:  38.597 0.6582  0.8981    35043.962
   3_adp:  36.478 0.6834  0.9122    31972.762
   3_occ:  36.479 0.6834  0.9117    31923.102
   4_bss:  36.355 0.6848  0.8756    31816.055
   4_xyz:  27.150 0.7875  0.9651    18509.929
   4_adp:  24.285 0.8181  0.9699    15505.782
   4_occ:  24.282 0.8181  0.9697    15489.952
   5_bss:  24.237 0.8187  0.9487    15467.203
   5_xyz:  20.256 0.8581  0.9746    11094.121
   5_adp:  18.944 0.8714  0.9735    10115.897
   5_occ:  18.954 0.8713  0.9731    10126.002
   5_bss:  18.991 0.8710  0.9661    10185.799
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3689e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3689e+01
   1_xyz:   1.758  0.013  0.108 18.356  0.007  4.121   1.5381e-01
   1_adp:   1.758  0.013  0.108 18.356  0.007  4.121   1.5381e-01
   1_occ:   1.758  0.013  0.108 18.356  0.007  4.121   1.5381e-01
   2_bss:   1.758  0.013  0.108 18.356  0.007  4.121   1.5381e-01
   2_xyz:   1.323  0.009  0.088 17.367  0.005  4.108   1.1287e-01
   2_adp:   1.323  0.009  0.088 17.367  0.005  4.108   1.1287e-01
   2_occ:   1.323  0.009  0.088 17.367  0.005  4.108   1.1287e-01
   3_bss:   1.323  0.009  0.088 17.367  0.005  4.108   1.1287e-01
   3_xyz:   1.192  0.008  0.082 16.432  0.004  4.133   8.2630e-02
   3_adp:   1.192  0.008  0.082 16.432  0.004  4.133   8.2630e-02
   3_occ:   1.192  0.008  0.082 16.432  0.004  4.133   8.2630e-02
   4_bss:   1.192  0.008  0.082 16.432  0.004  4.133   8.2630e-02
   4_xyz:   1.137  0.009  0.075 15.718  0.005  4.119   7.8817e-02
   4_adp:   1.137  0.009  0.075 15.718  0.005  4.119   7.8817e-02
   4_occ:   1.137  0.009  0.075 15.718  0.005  4.119   7.8817e-02
   5_bss:   1.137  0.009  0.075 15.718  0.005  4.119   7.8817e-02
   5_xyz:   1.062  0.007  0.079 15.559  0.003  4.114   6.6020e-02
   5_adp:   1.062  0.007  0.079 15.559  0.003  4.114   6.6020e-02
   5_occ:   1.062  0.007  0.079 15.559  0.003  4.114   6.6020e-02
   5_bss:   1.062  0.007  0.079 15.559  0.003  4.114   6.6020e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.965   6.9559e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.965   6.9559e+00
   1_xyz:  15.124  0.173  0.491 87.749  0.051  2.101   1.0234e-01
   1_adp:  15.124  0.173  0.491 87.749  0.051  2.101   1.0234e-01
   1_occ:  15.124  0.173  0.491 87.749  0.051  2.101   1.0234e-01
   2_bss:  15.124  0.173  0.491 87.749  0.051  2.101   1.0234e-01
   2_xyz:   8.625  0.097  0.285 88.274  0.041  2.053   6.8958e-02
   2_adp:   8.625  0.097  0.285 88.274  0.041  2.053   6.8958e-02
   2_occ:   8.625  0.097  0.285 88.274  0.041  2.053   6.8958e-02
   3_bss:   8.625  0.097  0.285 88.274  0.041  2.053   6.8958e-02
   3_xyz:   7.743  0.072  0.266 79.743  0.029  2.165   7.4029e-02
   3_adp:   7.743  0.072  0.266 79.743  0.029  2.165   7.4029e-02
   3_occ:   7.743  0.072  0.266 79.743  0.029  2.165   7.4029e-02
   4_bss:   7.743  0.072  0.266 79.743  0.029  2.165   7.4029e-02
   4_xyz:   8.458  0.059  0.236 78.748  0.037  2.232   7.1202e-02
   4_adp:   8.458  0.059  0.236 78.748  0.037  2.232   7.1202e-02
   4_occ:   8.458  0.059  0.236 78.748  0.037  2.232   7.1202e-02
   5_bss:   8.458  0.059  0.236 78.748  0.037  2.232   7.1202e-02
   5_xyz:   7.517  0.045  0.479 87.547  0.031  2.305   4.2046e-02
   5_adp:   7.517  0.045  0.479 87.547  0.031  2.305   4.2046e-02
   5_occ:   7.517  0.045  0.479 87.547  0.031  2.305   4.2046e-02
   5_bss:   7.517  0.045  0.479 87.547  0.031  2.305   4.2046e-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: 131.69   0.00  17.04 100.34   0.00  15.22 131.69   0.00  26.96
   1_occ: 131.69   0.00  17.04 100.34   0.00  15.22 131.69   0.00  26.96
   2_bss: 131.69   0.00  17.04 100.34   0.00  15.22 131.69   0.00  26.96
   2_xyz: 131.69   0.00  17.04 100.34   0.00  15.22 131.69   0.00  26.96
   2_adp: 128.91   0.00  16.35  80.64   0.00  13.96 128.91   0.00  29.34
   2_occ: 128.91   0.00  16.35  80.64   0.00  13.96 128.91   0.00  29.34
   3_bss: 128.91   0.00  16.35  80.64   0.00  13.96 128.91   0.00  29.34
   3_xyz: 128.91   0.00  16.35  80.64   0.00  13.96 128.91   0.00  29.34
   3_adp: 125.40   0.00  16.70  78.09   0.00  13.28 125.40   2.36  35.34
   3_occ: 125.40   0.00  16.70  78.09   0.00  13.28 125.40   2.36  35.34
   4_bss: 125.40   0.00  16.70  78.09   0.00  13.28 125.40   2.36  35.34
   4_xyz: 125.40   0.00  16.70  78.09   0.00  13.28 125.40   2.36  35.34
   4_adp: 109.43   0.00  17.51 105.27   0.00  12.40 109.43   3.47  45.34
   4_occ: 109.43   0.00  17.51 105.27   0.00  12.40 109.43   3.47  45.34
   5_bss: 109.43   0.00  17.51 105.27   0.00  12.40 109.43   3.47  45.34
   5_xyz: 109.43   0.00  17.51 105.27   0.00  12.40 109.43   3.47  45.34
   5_adp: 114.09   0.00  16.94 114.09   0.00  11.67 103.44   4.09  45.59
   5_occ: 114.09   0.00  16.94 114.09   0.00  11.67 103.44   4.09  45.59
   5_bss: 114.24   0.14  17.08 114.24   0.14  11.81 103.58   4.24  45.73
------------------------------------------------------------------------
 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:    1.135    0.035    0.412
   1_adp:    1.135    0.035    0.412
   1_occ:    1.135    0.035    0.412
   2_bss:    1.135    0.035    0.412
   2_xyz:    1.607    0.053    0.593
   2_adp:    1.607    0.053    0.593
   2_occ:    1.607    0.053    0.593
   3_bss:    1.607    0.053    0.593
   3_xyz:    1.953    0.049    0.697
   3_adp:    1.953    0.049    0.697
   3_occ:    1.953    0.049    0.697
   4_bss:    1.953    0.049    0.697
   4_xyz:    1.885    0.050    0.851
   4_adp:    1.885    0.050    0.851
   4_occ:    1.885    0.050    0.851
   5_bss:    1.885    0.050    0.851
   5_xyz:    1.863    0.035    0.895
   5_adp:    1.863    0.035    0.895
   5_occ:    1.863    0.035    0.895
   5_bss:    1.863    0.035    0.895
------------------------------------------------------------------------

CPU time actual refinement: 358.96


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/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_946/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_946/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 358.80 
  Macro-tasks:
    bulk solvent and scale       = 41.34  
    individual site refinement   = 150.71 
    weights calculation          = 32.76  
    collect and process          = 6.30   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 231.23 
  Micro-tasks:
    mask                            = 3.13   
    f_calc                          = 116.89 
    alpha_beta                      = 8.39   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 124.96 
    fmodel                         = 7.05   
    r_factors                      = 0.22   
    phase_errors                   = 9.69   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 271.74 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.103 micro seconds
Total CPU time: 6.21 minutes
from_scatterers_fft:    627 calls, 116.46 s
gradients_fft:          571 calls, 112.36 s

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

# Date 2008-01-16 Time 02:49:38 PST -0800 (1200480578.14 s)
Start R-work = 0.5054, R-free = 0.5025 (no bulk solvent and anisotropic scale)
Final R-work = 0.1582, R-free = 0.2139 (no bulk solvent and anisotropic scale)

Start R-work = 0.4981, R-free = 0.4923
Final R-work = 0.1431, R-free = 0.1961