# Date 2008-01-16 Time 02:08:11 PST -0800 (1200478091.29 s)
#phil __OFF__

Command line arguments: "../707.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 = 28924
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 707

-------------------------------------------------------------------------------
  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: (70.25, 47.8686, 85.5261, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 47.8686, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9529 1.98136
Completeness in resolution range: 0.950323
Completeness with d_max=infinity: 0.947381

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9529
                             d_min =   1.9814

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: (70.25, 47.8686, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9529 1.98136
Completeness in resolution range: 0.950323
Completeness with d_max=infinity: 0.947381

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9533 -  4.2393 [2167/2195]  1950   217  10.0%
  bin  2:  4.2393 -  3.3776 [2074/2097]  1865   209  10.1%
  bin  3:  3.3776 -  2.9544 [2045/2070]  1840   205  10.0%
  bin  4:  2.9544 -  2.6860 [2044/2060]  1843   201   9.8%
  bin  5:  2.6860 -  2.4944 [2017/2054]  1812   205  10.2%
  bin  6:  2.4944 -  2.3479 [2004/2038]  1814   190   9.5%
  bin  7:  2.3479 -  2.2308 [1991/2028]  1791   200  10.0%
  bin  8:  2.2308 -  2.1339 [1989/2031]  1783   206  10.4%
  bin  9:  2.1339 -  2.0520 [1987/2022]  1795   192   9.7%
  bin 10:  2.0520 -  1.9814 [1271/2018]  1137   134  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.78 -     2.41: 19
        2.41 -     3.03: 2107
        3.03 -     3.65: 4625
        3.65 -     4.28: 9003
        4.28 -     4.90: 12476
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.783 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.806 3.040 -x+1/2,-y+1,z-1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.953 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.992 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28225 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_707/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/model_refine_001.geo

CPU time processing inputs: 9.13


============================ 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 = 70.25 47.8686 85.5261 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: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4786   r_free= 0.4675   ksol= 0.00   Bsol= 0.00   scale= 0.791    |
|                                                                             |
| 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:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.282097                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9533 -  4.7282 0.99   1401  158 0.3945 0.3916      6.5898      6.5883|
|  2:  4.7282 -  3.7727 0.99   1362  145 0.4008 0.4239      6.7986      6.8332|
|  3:  3.7727 -  3.3017 0.99   1319  154 0.4400 0.4051      6.6785      6.6477|
|  4:  3.3017 -  3.0025 0.99   1328  144 0.4663 0.4257      6.5203      6.4543|
|  5:  3.0025 -  2.7888 0.98   1301  146 0.5138 0.5149      6.3852      6.4046|
|  6:  2.7888 -  2.6253 0.99   1302  144 0.5046 0.5090      6.2758      6.1966|
|  7:  2.6253 -  2.4944 0.99   1297  146 0.4945 0.4218      6.2503      6.1602|
|  8:  2.4944 -  2.3863 0.99   1299  145 0.5224 0.4971      6.1737      6.1732|
|  9:  2.3863 -  2.2948 0.99   1284  136 0.5330 0.5312      6.1252      6.1586|
| 10:  2.2948 -  2.2158 0.98   1278  146 0.5181 0.5344       6.108      6.1045|
| 11:  2.2158 -  2.1468 0.98   1276  142 0.5221 0.5119      6.0376      6.0318|
| 12:  2.1468 -  2.0856 1.00   1271  143 0.5249 0.5242      5.9707      6.0057|
| 13:  2.0856 -  2.0308 0.96   1271  137 0.5271 0.5214      5.8778      5.8689|
| 14:  2.0308 -  1.9814 0.50    641   73 0.5612 0.5277      5.8576      5.7408|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9533 -  4.7282  1401   158  0.68  36.16   0.80     0.70      77621.07|
|  2:  4.7282 -  3.7727  1362   145  0.70  35.60   0.88     0.75     104616.85|
|  3:  3.7727 -  3.3017  1319   154  0.61  43.20   0.83     0.71     109629.39|
|  4:  3.3017 -  3.0025  1328   144  0.52  49.96   0.80     0.61      95086.47|
|  5:  3.0025 -  2.7888  1301   146  0.44  56.68   0.73     0.52      79671.21|
|  6:  2.7888 -  2.6253  1302   144  0.43  57.26   0.73     0.50      66459.99|
|  7:  2.6253 -  2.4944  1297   146  0.45  56.24   0.74     0.49      59385.14|
|  8:  2.4944 -  2.3863  1299   145  0.41  59.57   0.72     0.47      55583.73|
|  9:  2.3863 -  2.2948  1284   136  0.34  64.48   0.72     0.41      55078.01|
| 10:  2.2948 -  2.2158  1278   146  0.31  66.64   0.75     0.36      52302.55|
| 11:  2.2158 -  2.1468  1276   142  0.28  68.88   0.76     0.35      49545.75|
| 12:  2.1468 -  2.0856  1271   143  0.28  68.97   0.75     0.36      45683.19|
| 13:  2.0856 -  2.0308  1271   137  0.27  70.26   0.72     0.33      39407.30|
| 14:  2.0308 -  1.9814   641    73  0.27  70.12   0.72     0.31      31837.70|
|alpha:            min =        0.31 max =            0.75 mean =         0.50|
|beta:             min =    31837.70 max =       109629.39 mean =     67547.44|
|figures of merit: min =        0.00 max =            1.00 mean =         0.44|
|phase err.(work): min =        0.00 max =           89.99 mean =        56.66|
|phase err.(test): min =        0.00 max =           89.94 mean =        56.77|
|-----------------------------------------------------------------------------|

============================== 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 = 13.605798             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 79.831   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.240924              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.819   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.094 -  1.474:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.474 -  1.855:       10 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.855 -  2.235:      125 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.235 -  2.616:      579 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.616 -  2.997:     1392 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.997 -  3.377:     2492 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.377 -  3.758:     3919 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.758 -  4.139:     5114 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.139 -  4.519:     6664 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.519 -  4.900:     7894 |
|-----------------------------------------------------------------------------|
|-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 |       53.927 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.094 |       1.880 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    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 = 11.993)------------------------------------------|
|    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: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4846   r_free= 0.4772   ksol= 0.00   Bsol= 0.00   scale= 0.761    |
|                                                                             |
| 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:   0.76 A                  |
| x-ray target function (ml) for work reflections: 6.283671                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4707   r_free= 0.4619   ksol= 0.32   Bsol= 4.75   scale= 0.992    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.72,12.09,7.68,0.00,0.00,0.00); trace/3= 8.83                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.76 A                  |
| x-ray target function (ml) for work reflections: 6.276140                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.899871             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.654   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.150681              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.658   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4707      final r-factor (work) = 0.3936          |
| start r-factor (free) = 0.4619      final r-factor (free) = 0.4100          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 94.4513 = 12.90 * 0.50 * 6.2829 + 1.00 * 53.9273                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.0955 = 12.90 * 0.50 * 6.1941 + 1.00 * 0.1438                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3936      final r-factor (work) = 0.3477          |
| start r-factor (free) = 0.4100      final r-factor (free) = 0.3898          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.1422 = 1.15 * 1.00 * 6.1941 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.0518 = 1.15 * 1.00 * 6.1135 + 1.00 * 0.0172                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.27   13.45    None  None   None       |
|    all(noH): 2823   0      0.00    91.27   13.45    None  None   None       |
|    Sol.    : 438    0      0.00    91.27   26.26    None  None   None       |
|    Mac.    : 2385   0      0.00    76.68   11.09    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.127: 1318   |   5:    45.633 -  54.759:   33        |
|      1:     9.127 -  18.253:  776   |   6:    54.759 -  63.886:   17        |
|      2:    18.253 -  27.380:  369   |   7:    63.886 -  73.013:    9        |
|      3:    27.380 -  36.506:  195   |   8:    73.013 -  82.139:    7        |
|      4:    36.506 -  45.633:   96   |   9:    82.139 -  91.266:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3477 r_free = 0.3898             target_work(ml) = 6.093         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3473 r_free = 0.3894             target_work(ml) = 6.092         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3473   r_free= 0.3894   ksol= 0.32   Bsol= 4.75   scale= 1.099    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.72,12.09,7.68,0.00,0.00,0.00); trace/3= 8.83                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.091804                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3442   r_free= 0.3835   ksol= 0.30   Bsol= 33.12   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.11,7.63,4.54,0.00,0.00,0.00); trace/3= 5.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.091879                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.596971              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.512   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.490551              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 124.873  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3442      final r-factor (work) = 0.2798          |
| start r-factor (free) = 0.3835      final r-factor (free) = 0.3360          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.2396 = 5.60 * 0.50 * 6.1092 + 1.00 * 0.1432                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.8376 = 5.60 * 0.50 * 5.9882 + 1.00 * 0.0797                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2798      final r-factor (work) = 0.2651          |
| start r-factor (free) = 0.3360      final r-factor (free) = 0.3245          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9545 = 0.49 * 1.00 * 5.9882 + 1.00 * 0.0170                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9108 = 0.49 * 1.00 * 5.9112 + 1.00 * 0.0111                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.28   13.20    None  None   None       |
|    all(noH): 2823   0      0.00    86.28   13.20    None  None   None       |
|    Sol.    : 438    0      0.00    86.28   29.20    None  None   None       |
|    Mac.    : 2385   0      0.00    74.82   10.26    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.628: 1343   |   5:    43.140 -  51.768:   56        |
|      1:     8.628 -  17.256:  753   |   6:    51.768 -  60.396:   22        |
|      2:    17.256 -  25.884:  340   |   7:    60.396 -  69.024:    8        |
|      3:    25.884 -  34.512:  182   |   8:    69.024 -  77.652:    5        |
|      4:    34.512 -  43.140:  110   |   9:    77.652 -  86.280:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2651 r_free = 0.3245             target_work(ml) = 5.899         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2649 r_free = 0.3244             target_work(ml) = 5.899         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2649   r_free= 0.3244   ksol= 0.30   Bsol= 33.12   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.11,7.63,4.54,0.00,0.00,0.00); trace/3= 5.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.899015                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2641   r_free= 0.3241   ksol= 0.30   Bsol= 46.85   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.89,5.07,2.94,0.00,0.00,0.00); trace/3= 3.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.900351                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.872427              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.969  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.346047              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.648  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2641      final r-factor (work) = 0.1890          |
| start r-factor (free) = 0.3241      final r-factor (free) = 0.2385          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.3972 = 6.87 * 0.50 * 5.9127 + 1.00 * 0.0797                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9233 = 6.87 * 0.50 * 5.7703 + 1.00 * 0.0954                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1890      final r-factor (work) = 0.1677          |
| start r-factor (free) = 0.2385      final r-factor (free) = 0.2144          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0078 = 0.35 * 1.00 * 5.7703 + 1.00 * 0.0110                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9236 = 0.35 * 1.00 * 5.5298 + 1.00 * 0.0101                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    81.19   13.26    None  None   None       |
|    all(noH): 2823   0      0.00    81.19   13.26    None  None   None       |
|    Sol.    : 438    0      1.71    81.19   34.49    None  None   None       |
|    Mac.    : 2385   0      0.00    78.35   9.37     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.119: 1386   |   5:    40.596 -  48.715:  108        |
|      1:     8.119 -  16.238:  768   |   6:    48.715 -  56.834:   50        |
|      2:    16.238 -  24.358:  230   |   7:    56.834 -  64.954:   21        |
|      3:    24.358 -  32.477:  125   |   8:    64.954 -  73.073:   12        |
|      4:    32.477 -  40.596:  116   |   9:    73.073 -  81.192:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1677 r_free = 0.2144             target_work(ml) = 5.483         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1675 r_free = 0.2145             target_work(ml) = 5.482         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1675   r_free= 0.2145   ksol= 0.30   Bsol= 46.85   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.89,5.07,2.94,0.00,0.00,0.00); trace/3= 3.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.482087                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1667   r_free= 0.2130   ksol= 0.31   Bsol= 46.85   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.24,3.11,2.32,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.480118                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.219003              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.797   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.411876              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.959  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1667      final r-factor (work) = 0.1403          |
| start r-factor (free) = 0.2130      final r-factor (free) = 0.1814          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.2349 = 2.22 * 0.50 * 5.5336 + 1.00 * 0.0954                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0577 = 2.22 * 0.50 * 5.4047 + 1.00 * 0.0612                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1403      final r-factor (work) = 0.1338          |
| start r-factor (free) = 0.1814      final r-factor (free) = 0.1760          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2361 = 0.41 * 1.00 * 5.4047 + 1.00 * 0.0101                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1938 = 0.41 * 1.00 * 5.2989 + 1.00 * 0.0114                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.69   13.52    None  None   None       |
|    all(noH): 2823   0      0.00    82.69   13.52    None  None   None       |
|    Sol.    : 438    0      2.04    79.62   36.90    None  None   None       |
|    Mac.    : 2385   0      0.00    82.69   9.23     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.269: 1435   |   5:    41.343 -  49.612:  106        |
|      1:     8.269 -  16.537:  755   |   6:    49.612 -  57.881:   74        |
|      2:    16.537 -  24.806:  194   |   7:    57.881 -  66.149:   29        |
|      3:    24.806 -  33.075:  107   |   8:    66.149 -  74.418:   15        |
|      4:    33.075 -  41.343:  101   |   9:    74.418 -  82.687:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1338 r_free = 0.1760             target_work(ml) = 5.288         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1337 r_free = 0.1758             target_work(ml) = 5.287         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1337   r_free= 0.1758   ksol= 0.31   Bsol= 46.85   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.24,3.11,2.32,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.287136                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1341   r_free= 0.1763   ksol= 0.32   Bsol= 53.11   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.05,2.43,2.22,0.00,0.00,0.00); trace/3= 1.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.289549                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.229196              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.059  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.726715              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.692  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1341      final r-factor (work) = 0.1218          |
| start r-factor (free) = 0.1763      final r-factor (free) = 0.1663          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.9691 = 2.23 * 0.50 * 5.3004 + 1.00 * 0.0612                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.9141 = 2.23 * 0.50 * 5.2468 + 1.00 * 0.0660                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1218      final r-factor (work) = 0.1195          |
| start r-factor (free) = 0.1663      final r-factor (free) = 0.1662          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8243 = 0.73 * 1.00 * 5.2468 + 1.00 * 0.0113                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7998 = 0.73 * 1.00 * 5.2045 + 1.00 * 0.0176                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.20   13.54    None  None   None       |
|    all(noH): 2823   0      0.00    87.20   13.54    None  None   None       |
|    Sol.    : 438    0      1.50    78.48   37.74    None  None   None       |
|    Mac.    : 2385   0      0.00    87.20   9.10     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.720: 1568   |   5:    43.601 -  52.321:   97        |
|      1:     8.720 -  17.440:  667   |   6:    52.321 -  61.041:   72        |
|      2:    17.440 -  26.160:  164   |   7:    61.041 -  69.761:   30        |
|      3:    26.160 -  34.880:  112   |   8:    69.761 -  78.481:   12        |
|      4:    34.880 -  43.601:   97   |   9:    78.481 -  87.201:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1195 r_free = 0.1662             target_work(ml) = 5.203         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1195 r_free = 0.1663             target_work(ml) = 5.203         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1195   r_free= 0.1663   ksol= 0.32   Bsol= 53.11   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.05,2.43,2.22,0.00,0.00,0.00); trace/3= 1.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.203314                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9533 -  4.7282 0.99   1401  158 0.1021 0.1307      5.4048      5.5506|
|  2:  4.7282 -  3.7727 0.99   1362  145 0.0884 0.1133      5.4684      5.6697|
|  3:  3.7727 -  3.3017 0.99   1319  154 0.1115 0.1626      5.5235      5.9063|
|  4:  3.3017 -  3.0025 0.99   1328  144 0.1311 0.1678      5.5058      5.6818|
|  5:  3.0025 -  2.7888 0.98   1301  146 0.1430 0.1715      5.3903      5.5136|
|  6:  2.7888 -  2.6253 0.99   1302  144 0.1365 0.2104      5.2909      5.5559|
|  7:  2.6253 -  2.4944 0.99   1297  146 0.1330 0.1792      5.2206      5.4495|
|  8:  2.4944 -  2.3863 0.99   1299  145 0.1265 0.1797      5.1379      5.3466|
|  9:  2.3863 -  2.2948 0.99   1284  136 0.1237 0.1854      5.0805      5.3629|
| 10:  2.2948 -  2.2158 0.98   1278  146 0.1234 0.1950      5.0405      5.2943|
| 11:  2.2158 -  2.1468 0.98   1276  142 0.1236 0.1841      4.9888      5.3045|
| 12:  2.1468 -  2.0856 1.00   1271  143 0.1162 0.1710      4.9105      5.1515|
| 13:  2.0856 -  2.0308 0.96   1271  137 0.1250 0.1852      4.8454      5.1274|
| 14:  2.0308 -  1.9814 0.50    641   73 0.1165 0.1795      4.7424       4.929|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9533 -  4.7282  1401   158  0.94   9.34   0.97     0.95       7642.51|
|  2:  4.7282 -  3.7727  1362   145  0.95   8.60   1.01     0.99       9702.76|
|  3:  3.7727 -  3.3017  1319   154  0.93  12.13   1.02     1.01      11601.47|
|  4:  3.3017 -  3.0025  1328   144  0.91  14.80   1.00     0.97      11248.21|
|  5:  3.0025 -  2.7888  1301   146  0.89  17.18   0.99     0.97       9240.79|
|  6:  2.7888 -  2.6253  1302   144  0.89  17.11   0.98     0.95       8054.00|
|  7:  2.6253 -  2.4944  1297   146  0.90  16.42   0.98     0.94       6772.34|
|  8:  2.4944 -  2.3863  1299   145  0.90  16.84   0.99     0.96       6240.07|
|  9:  2.3863 -  2.2948  1284   136  0.90  16.73   0.99     0.96       5602.95|
| 10:  2.2948 -  2.2158  1278   146  0.89  17.04   0.99     0.96       5221.71|
| 11:  2.2158 -  2.1468  1276   142  0.89  17.37   0.98     0.94       4738.39|
| 12:  2.1468 -  2.0856  1271   143  0.91  15.88   0.99     0.97       4213.13|
| 13:  2.0856 -  2.0308  1271   137  0.89  17.42   0.99     0.99       3716.25|
| 14:  2.0308 -  1.9814   641    73  0.90  16.32   0.96     0.92       2952.83|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     2952.83 max =        11601.47 mean =      7115.44|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.95 mean =        15.11|
|phase err.(test): min =        0.00 max =           89.39 mean =        14.50|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1194   r_free= 0.1662   ksol= 0.32   Bsol= 55.12   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,0.39,0.36,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.203313                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.95 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1194   r_free= 0.1662   ksol= 0.32   Bsol= 55.12   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,0.39,0.36,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.203313                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9533 -  4.7282 0.99   1401  158 0.1021 0.1309      5.4057      5.5518|
|  2:  4.7282 -  3.7727 0.99   1362  145 0.0885 0.1134      5.4692      5.6703|
|  3:  3.7727 -  3.3017 0.99   1319  154 0.1115 0.1626      5.5241      5.9073|
|  4:  3.3017 -  3.0025 0.99   1328  144 0.1310 0.1677      5.5058      5.6815|
|  5:  3.0025 -  2.7888 0.98   1301  146 0.1430 0.1714      5.3896      5.5127|
|  6:  2.7888 -  2.6253 0.99   1302  144 0.1364 0.2100      5.2902      5.5545|
|  7:  2.6253 -  2.4944 0.99   1297  146 0.1331 0.1795      5.2201      5.4503|
|  8:  2.4944 -  2.3863 0.99   1299  145 0.1265 0.1795      5.1382      5.3457|
|  9:  2.3863 -  2.2948 0.99   1284  136 0.1235 0.1855      5.0803      5.3639|
| 10:  2.2948 -  2.2158 0.98   1278  146 0.1233 0.1951      5.0405      5.2942|
| 11:  2.2158 -  2.1468 0.98   1276  142 0.1236 0.1838      4.9885      5.3041|
| 12:  2.1468 -  2.0856 1.00   1271  143 0.1161 0.1712      4.9102      5.1523|
| 13:  2.0856 -  2.0308 0.96   1271  137 0.1251 0.1849      4.8456      5.1262|
| 14:  2.0308 -  1.9814 0.50    641   73 0.1163 0.1792      4.7419      4.9281|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9533 -  4.7282  1401   158  0.94   9.36   0.97     0.95       7661.86|
|  2:  4.7282 -  3.7727  1362   145  0.95   8.61   1.01     0.99       9719.97|
|  3:  3.7727 -  3.3017  1319   154  0.93  12.14   1.02     1.02      11617.61|
|  4:  3.3017 -  3.0025  1328   144  0.91  14.80   1.00     0.97      11246.24|
|  5:  3.0025 -  2.7888  1301   146  0.89  17.15   1.00     0.97       9217.21|
|  6:  2.7888 -  2.6253  1302   144  0.89  17.08   0.98     0.96       8036.31|
|  7:  2.6253 -  2.4944  1297   146  0.90  16.40   0.98     0.95       6763.40|
|  8:  2.4944 -  2.3863  1299   145  0.90  16.85   1.00     0.97       6245.00|
|  9:  2.3863 -  2.2948  1284   136  0.90  16.74   1.00     0.96       5609.13|
| 10:  2.2948 -  2.2158  1278   146  0.89  17.04   0.99     0.96       5221.24|
| 11:  2.2158 -  2.1468  1276   142  0.89  17.35   0.99     0.94       4733.79|
| 12:  2.1468 -  2.0856  1271   143  0.91  15.88   1.00     0.98       4214.39|
| 13:  2.0856 -  2.0308  1271   137  0.89  17.41   1.00     0.99       3712.16|
| 14:  2.0308 -  1.9814   641    73  0.90  16.30   0.97     0.93       2943.99|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2943.99 max =        11617.61 mean =      7115.58|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.96 mean =        15.11|
|phase err.(test): min =        0.00 max =           89.39 mean =        14.50|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.993)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.01    89.21   15.56    None  None   None       |
|    all(noH): 2823   0      2.01    89.21   15.56    None  None   None       |
|    Sol.    : 438    0      3.51    80.49   39.75    None  None   None       |
|    Mac.    : 2385   0      2.01    89.21   11.11    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:     2.013 -  10.733: 1568   |   5:    45.614 -  54.334:   97        |
|      1:    10.733 -  19.453:  667   |   6:    54.334 -  63.054:   72        |
|      2:    19.453 -  28.173:  164   |   7:    63.054 -  71.774:   30        |
|      3:    28.173 -  36.894:  112   |   8:    71.774 -  80.494:   12        |
|      4:    36.894 -  45.614:   97   |   9:    80.494 -  89.214:    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)= 353         
Filter by distance & map next to the model:
   mapped sites are within: 0.387 - 5.210
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 351 from: 353
   mapped sites are within: 0.701 - 5.210

peak=    9.215 closest distance to " CG2 VAL A 230 " =    1.375
peak=    7.518 closest distance to " CG2 VAL A 296 " =    1.172
peak=    6.481 closest distance to " CD1AILE A 234 " =    1.297
peak=    6.143 closest distance to " O   HOH Z 120 " =    1.123
peak=    6.057 closest distance to " CG  LEU A   5 " =    1.230
peak=    5.858 closest distance to " O   HOH Z 210 " =    1.250
peak=    5.650 closest distance to " NH2 ARG A  56 " =    2.315
peak=    5.255 closest distance to " CB  SER A  63 " =    1.246
peak=    5.096 closest distance to " O   HOH Z 247 " =    1.542
peak=    5.025 closest distance to " CG  PRO A  54 " =    1.253
peak=    4.976 closest distance to " CG  PRO A 213 " =    1.246
peak=    4.952 closest distance to " O   HOH Z 433 " =    1.680
peak=    4.950 closest distance to " CB  GLN A 223 " =    1.382
peak=    4.948 closest distance to " O   HOH Z 402 " =    1.672
peak=    4.858 closest distance to " CG  LEU A 228 " =    1.217
peak=    4.819 closest distance to " CG  PRO A 198 " =    1.187
peak=    4.803 closest distance to " CB  VAL A 230 " =    1.215
peak=    4.707 closest distance to " CB  PRO A  54 " =    0.879
peak=    4.695 closest distance to " O   HOH Z 124 " =    1.512
peak=    4.657 closest distance to " O   HOH Z 403 " =    1.787
peak=    4.577 closest distance to " CA  TYR A  30 " =    0.955
peak=    4.559 closest distance to " C   PRO A 198 " =    1.502
peak=    4.545 closest distance to " CB  VAL A 296 " =    1.036
peak=    4.525 closest distance to " O   SER A  87 " =    2.384
peak=    4.419 closest distance to " CD2 LEU A 228 " =    1.220
peak=    4.410 closest distance to " O   HOH Z  48 " =    1.790
peak=    4.402 closest distance to " CB  GLN A 183 " =    1.380
peak=    4.350 closest distance to " O   HOH Z 232 " =    2.380
peak=    4.332 closest distance to " O   HOH Z 134 " =    2.101
peak=    4.330 closest distance to " O   HOH Z 102 " =    1.348
peak=    4.323 closest distance to " O   HOH Z 130 " =    2.823
peak=    4.320 closest distance to " O   HOH Z 126 " =    1.721
peak=    4.318 closest distance to " O   HOH Z  48 " =    2.051
peak=    4.306 closest distance to " O   HOH Z 130 " =    1.211
peak=    4.306 closest distance to " O   HOH Z  80 " =    1.938
peak=    4.289 closest distance to " O   HOH Z  44 " =    2.419
peak=    4.287 closest distance to " CB  ARG A 275 " =    0.868
peak=    4.282 closest distance to " O   HOH Z  48 " =    1.893
peak=    4.273 closest distance to " CG1 ILE A  33 " =    1.221
peak=    4.260 closest distance to " O   HOH Z 193 " =    1.771
peak=    4.248 closest distance to " CB BVAL A  41 " =    0.900
peak=    4.234 closest distance to " O   HOH Z 431 " =    1.327
peak=    4.220 closest distance to " CG2 THR A 221 " =    1.192
peak=    4.217 closest distance to " CB  TRP A 179 " =    1.275
peak=    4.191 closest distance to " NE2 GLN A  11 " =    1.066
peak=    4.163 closest distance to " CG  PRO A 280 " =    0.732
peak=    4.163 closest distance to " O   HOH Z 234 " =    3.654
peak=    4.127 closest distance to " O   HOH Z 412 " =    3.422
peak=    4.121 closest distance to " O   HOH Z 154 " =    2.417
peak=    4.114 closest distance to " CB  SER A   3 " =    1.302
peak=    4.069 closest distance to " O   GLY A  23 " =    2.392
peak=    4.067 closest distance to " O   HOH Z 154 " =    1.445
peak=    4.043 closest distance to " O   HOH Z 346 " =    1.543
peak=    4.038 closest distance to " CB  ASN A 148 " =    1.295
peak=    4.027 closest distance to " O   HOH Z  63 " =    2.208
peak=    4.026 closest distance to " O   HOH Z 245 " =    1.377
peak=    4.020 closest distance to " O   HOH Z 316 " =    2.775
peak=    4.004 closest distance to " O   HOH Z 357 " =    2.099
peak=    4.000 closest distance to " O   HOH Z  67 " =    1.928
peak=    3.967 closest distance to " CB  TYR A 169 " =    0.846
peak=    3.959 closest distance to " O   HOH Z 386 " =    2.159
peak=    3.958 closest distance to " O   HOH Z 128 " =    1.482
peak=    3.926 closest distance to " CD  ARG A 159 " =    0.810
peak=    3.919 closest distance to " O   HOH Z 414 " =    1.758
peak=    3.912 closest distance to " CD2 LEU A   5 " =    1.199
peak=    3.908 closest distance to " O   HOH Z 263 " =    1.543
peak=    3.904 closest distance to " O   HOH Z  20 " =    1.614
peak=    3.903 closest distance to " O   HOH Z 142 " =    1.522
peak=    3.899 closest distance to " O   HOH Z 395 " =    1.449
peak=    3.895 closest distance to " O   HOH Z  15 " =    2.188
peak=    3.891 closest distance to " O   HOH Z 394 " =    1.696
peak=    3.886 closest distance to " O   ASP A 124 " =    1.500
peak=    3.881 closest distance to " O   HOH Z  43 " =    1.504
peak=    3.877 closest distance to " CB  GLU A 152 " =    1.103
peak=    3.874 closest distance to " OE1 GLU A   2 " =    2.075
peak=    3.858 closest distance to " CA  ALA A  51 " =    1.097
peak=    3.851 closest distance to " O   HOH Z 156 " =    3.251
peak=    3.848 closest distance to " CG  ARG A  66 " =    1.003
peak=    3.846 closest distance to " OG1 THR A 294 " =    2.293
peak=    3.839 closest distance to " CB  PRO A  54 " =    1.336
peak=    3.833 closest distance to " O   HOH Z  49 " =    1.067
peak=    3.827 closest distance to " O   HOH Z  40 " =    1.909
peak=    3.826 closest distance to " O   HOH Z  54 " =    2.235
peak=    3.821 closest distance to " O   HOH Z 389 " =    2.002
peak=    3.820 closest distance to " O   HOH Z 423 " =    1.778
peak=    3.810 closest distance to " CG  PRO A 198 " =    1.694
peak=    3.808 closest distance to " O   HOH Z 163 " =    1.483
peak=    3.807 closest distance to " O   HOH Z 345 " =    2.954
peak=    3.800 closest distance to " NH2 ARG A 156 " =    1.153
peak=    3.799 closest distance to " O   HOH Z  44 " =    1.887
peak=    3.792 closest distance to " O   HOH Z 425 " =    1.349
peak=    3.781 closest distance to " O   HOH Z 332 " =    1.633
peak=    3.778 closest distance to " CA  ASP A 191 " =    0.932
peak=    3.774 closest distance to " NZ  LYS A 117 " =    2.929
peak=    3.772 closest distance to " CB  GLU A 128 " =    1.168
peak=    3.768 closest distance to " O   HOH Z 133 " =    1.682
peak=    3.752 closest distance to " O   HOH Z 271 " =    2.436
peak=    3.750 closest distance to " CA  ALA A  21 " =    1.304
peak=    3.747 closest distance to " O   HOH Z  61 " =    1.521
peak=    3.745 closest distance to " O   HOH Z 280 " =    3.020
peak=    3.736 closest distance to " O   HOH Z 132 " =    2.624
peak=    3.734 closest distance to " O   HOH Z 155 " =    1.515
peak=    3.728 closest distance to " O   GLY A  91 " =    1.315
peak=    3.727 closest distance to " O   HOH Z 408 " =    1.651
peak=    3.725 closest distance to " CB  PRO A 198 " =    1.004
peak=    3.724 closest distance to " O   HOH Z  48 " =    2.064
peak=    3.711 closest distance to " O   HOH Z  97 " =    1.903
peak=    3.708 closest distance to " O   HOH Z 303 " =    2.249
peak=    3.708 closest distance to " O   HOH Z 298 " =    2.010
peak=    3.707 closest distance to " CB  ARG A 275 " =    1.163
peak=    3.704 closest distance to " OG BSER A 164 " =    2.090
peak=    3.682 closest distance to " CB  ASN A 187 " =    1.131
peak=    3.681 closest distance to " CB  GLU A 277 " =    3.670
peak=    3.674 closest distance to " O   HOH Z 406 " =    1.680
peak=    3.668 closest distance to " CG  PRO A 243 " =    1.146
peak=    3.660 closest distance to " O   HOH Z 261 " =    1.988
peak=    3.656 closest distance to " O   HOH Z 272 " =    1.965
peak=    3.641 closest distance to " O   HOH Z  11 " =    1.313
peak=    3.639 closest distance to " CG1BVAL A  72 " =    1.821
peak=    3.632 closest distance to " CA  ARG A 195 " =    1.192
peak=    3.630 closest distance to " OD1 ASN A  69 " =    2.446
peak=    3.629 closest distance to " O   HOH Z 369 " =    2.316
peak=    3.626 closest distance to " O   HOH Z 189 " =    2.642
peak=    3.622 closest distance to " CB  ARG A 190 " =    1.705
peak=    3.621 closest distance to " CD1 LEU A 300 " =    1.194
peak=    3.620 closest distance to " O   ALA A 158 " =    1.232
peak=    3.620 closest distance to " O   HOH Z 359 " =    1.895
peak=    3.618 closest distance to " CB  TRP A 266 " =    1.062
peak=    3.618 closest distance to " CB  ARG A  79 " =    1.058
peak=    3.615 closest distance to " CB  ALA A 100 " =    1.400
peak=    3.612 closest distance to " O   HOH Z 196 " =    1.178
peak=    3.611 closest distance to " O   HOH Z 146 " =    1.472
peak=    3.611 closest distance to " CD  LYS A 119 " =    1.785
peak=    3.610 closest distance to " O   HOH Z  97 " =    2.594
peak=    3.605 closest distance to " CD2 TRP A 179 " =    1.403
peak=    3.598 closest distance to " CD  LYS A 166 " =    1.404
peak=    3.595 closest distance to " O   HOH Z  78 " =    1.743
peak=    3.593 closest distance to " C   SER A  32 " =    1.101
peak=    3.592 closest distance to " O   HOH Z 203 " =    1.869
peak=    3.591 closest distance to " O   HOH Z  54 " =    1.450
peak=    3.585 closest distance to " O   HOH Z  21 " =    1.801
peak=    3.578 closest distance to " C   GLY A  80 " =    1.130
peak=    3.572 closest distance to " O   HOH Z 214 " =    2.600
peak=    3.565 closest distance to " O   HOH Z  43 " =    2.272
peak=    3.565 closest distance to " CG2 VAL A 296 " =    1.649
peak=    3.562 closest distance to " O   HOH Z 383 " =    2.019
peak=    3.557 closest distance to " CB  ALA A   9 " =    1.616
peak=    3.557 closest distance to " CD  ARG A 269 " =    1.075
peak=    3.556 closest distance to " CG2 VAL A 197 " =    1.184
peak=    3.555 closest distance to " O   HOH Z 336 " =    1.717
peak=    3.554 closest distance to " O   HOH Z  88 " =    3.055
peak=    3.549 closest distance to " CE1 TYR A 186 " =    1.295
peak=    3.548 closest distance to " O   HOH Z 257 " =    2.310
peak=    3.543 closest distance to " O   HOH Z 123 " =    2.106
peak=    3.542 closest distance to " O   HOH Z 368 " =    3.391
peak=    3.541 closest distance to " CB  SER A 141 " =    1.047
peak=    3.537 closest distance to " O   HOH Z 128 " =    1.943
peak=    3.535 closest distance to " NZ  LYS A 117 " =    1.439
peak=    3.534 closest distance to " CA  ALA A 295 " =    1.071
peak=    3.525 closest distance to " O   HOH Z 112 " =    1.619
peak=    3.523 closest distance to " O   HOH Z 151 " =    1.892
peak=    3.523 closest distance to " CD2 LEU A 297 " =    0.869
peak=    3.519 closest distance to " OE1 GLN A  11 " =    1.920
peak=    3.503 closest distance to " O   HOH Z 174 " =    2.265
peak=    3.502 closest distance to " O   HOH Z  48 " =    2.716
peak=    3.501 closest distance to " CE  LYS A 119 " =    1.112
peak=    3.496 closest distance to " CB  LEU A 228 " =    1.393
peak=    3.495 closest distance to " CG1 ILE A  49 " =    1.674
peak=    3.481 closest distance to " CA  VAL A  41 " =    0.858
peak=    3.479 closest distance to " O   HOH Z 197 " =    2.146
peak=    3.472 closest distance to " O   HOH Z  85 " =    1.233
peak=    3.469 closest distance to " CB  ASN A  39 " =    0.805
peak=    3.469 closest distance to " O   HOH Z 236 " =    1.819
peak=    3.469 closest distance to " CA  LYS A 117 " =    1.346
peak=    3.468 closest distance to " O   HOH Z 423 " =    3.029
peak=    3.467 closest distance to " O   HOH Z 345 " =    1.737
peak=    3.463 closest distance to " O   HOH Z 185 " =    1.652
peak=    3.443 closest distance to " O   HOH Z 365 " =    3.025
peak=    3.441 closest distance to " N   ASN A  39 " =    1.259
peak=    3.438 closest distance to " CB  ALA A  71 " =    1.272
peak=    3.438 closest distance to " CD1 ILE A 199 " =    0.983
peak=    3.437 closest distance to " CB  ARG A 139 " =    0.903
peak=    3.436 closest distance to " O   HOH Z 146 " =    1.295
peak=    3.436 closest distance to " O   HOH Z 417 " =    3.331
peak=    3.434 closest distance to " NZ  LYS A 166 " =    3.019
peak=    3.424 closest distance to " O   HOH Z 227 " =    1.651
peak=    3.415 closest distance to " O   HOH Z 291 " =    1.447
peak=    3.409 closest distance to " O   HOH Z 126 " =    1.906
peak=    3.409 closest distance to " NH2BARG A 145 " =    2.115
peak=    3.409 closest distance to " O   HOH Z 404 " =    1.457
peak=    3.405 closest distance to " O   HOH Z   4 " =    1.634
peak=    3.400 closest distance to " CE1 HIS A 108 " =    1.096
peak=    3.397 closest distance to " O   HOH Z 145 " =    2.535
peak=    3.395 closest distance to " O   HOH Z 236 " =    1.666
peak=    3.392 closest distance to " CA  ALA A 160 " =    0.869
peak=    3.391 closest distance to " CA  THR A  82 " =    1.520
peak=    3.390 closest distance to " O   HOH Z 344 " =    2.938
peak=    3.390 closest distance to " CG1 VAL A 153 " =    1.036
peak=    3.388 closest distance to " CG2 ILE A 234 " =    0.934
peak=    3.384 closest distance to " CB  MET A  40 " =    0.794
peak=    3.381 closest distance to " O   HOH Z 427 " =    3.034
peak=    3.380 closest distance to " CB  VAL A 202 " =    1.488
peak=    3.377 closest distance to " O   ALA A 165 " =    1.255
peak=    3.376 closest distance to " CA  ILE A 263 " =    0.977
peak=    3.373 closest distance to " O   HOH Z 301 " =    2.068
peak=    3.371 closest distance to " O   HOH Z 136 " =    1.332
peak=    3.371 closest distance to " O   HOH Z 298 " =    5.210
peak=    3.369 closest distance to " CB  SER A  26 " =    1.704
peak=    3.366 closest distance to " O   HOH Z 133 " =    2.196
peak=    3.363 closest distance to " O   HOH Z 368 " =    2.182
peak=    3.362 closest distance to " CB  MET A  47 " =    1.078
peak=    3.361 closest distance to " CA  ASN A 176 " =    1.107
peak=    3.354 closest distance to " O   HOH Z  47 " =    1.291
peak=    3.349 closest distance to " O   HOH Z 128 " =    2.051
peak=    3.344 closest distance to " O   HOH Z 227 " =    1.721
peak=    3.343 closest distance to " CD BLYS A 290 " =    0.969
peak=    3.342 closest distance to " O   HOH Z 327 " =    1.579
peak=    3.341 closest distance to " NH1 ARG A  14 " =    1.227
peak=    3.340 closest distance to " O   HOH Z 387 " =    2.684
peak=    3.336 closest distance to " CA  GLU A 152 " =    0.935
peak=    3.328 closest distance to " O   HOH Z 422 " =    2.538
peak=    3.323 closest distance to " O   HOH Z 403 " =    1.436
peak=    3.319 closest distance to " CB  LEU A   5 " =    1.223
peak=    3.318 closest distance to " CG2 THR A 220 " =    0.736
peak=    3.313 closest distance to " C   VAL A 265 " =    1.214
peak=    3.312 closest distance to " CG  GLN A  58 " =    2.625
peak=    3.311 closest distance to " O   HOH Z  54 " =    1.211
peak=    3.305 closest distance to " CB  TYR A 247 " =    0.994
peak=    3.305 closest distance to " O   HOH Z 189 " =    2.778
peak=    3.304 closest distance to " O   HOH Z 244 " =    1.613
peak=    3.304 closest distance to " CG  ARG A  66 " =    2.926
peak=    3.304 closest distance to " O   HOH Z 418 " =    1.370
peak=    3.303 closest distance to " CA  ARG A  66 " =    0.963
peak=    3.295 closest distance to " ND1 HIS A  81 " =    1.590
peak=    3.294 closest distance to " CG2 ILE A  20 " =    1.521
peak=    3.293 closest distance to " CG2AVAL A 121 " =    2.009
peak=    3.289 closest distance to " O   HOH Z 166 " =    1.595
peak=    3.286 closest distance to " NH2 ARG A  79 " =    1.308
peak=    3.284 closest distance to " OG  SER A  62 " =    3.071
peak=    3.284 closest distance to " CB  GLN A 103 " =    0.872
peak=    3.283 closest distance to " O   HOH Z 279 " =    2.083
peak=    3.279 closest distance to " O   HOH Z 427 " =    2.856
peak=    3.277 closest distance to " CD2 LEU A 255 " =    1.194
peak=    3.270 closest distance to " CA  ASP A 140 " =    1.243
peak=    3.267 closest distance to " O  BHOH Z  74 " =    1.448
peak=    3.261 closest distance to " OD2 ASP A 286 " =    2.841
peak=    3.259 closest distance to " O   HOH Z 339 " =    1.209
peak=    3.258 closest distance to " O   HOH Z 420 " =    1.932
peak=    3.257 closest distance to " CD  ARG A 195 " =    0.934
peak=    3.256 closest distance to " O   HOH Z 329 " =    3.698
peak=    3.256 closest distance to " O   THR A 251 " =    1.263
peak=    3.255 closest distance to " O   HOH Z 214 " =    1.450
peak=    3.254 closest distance to " O   HOH Z 281 " =    4.399
peak=    3.251 closest distance to " CD1 LEU A   5 " =    1.427
peak=    3.249 closest distance to " OH  TYR A  30 " =    1.261
peak=    3.247 closest distance to " O   HOH Z 426 " =    1.521
peak=    3.246 closest distance to " OG  SER A 245 " =    1.503
peak=    3.243 closest distance to " OH  TYR A 116 " =    1.167
peak=    3.237 closest distance to " CB  SER A 273 " =    0.871
peak=    3.235 closest distance to " CG BARG A 102 " =    1.858
peak=    3.235 closest distance to " O   HOH Z 419 " =    1.739
peak=    3.234 closest distance to " CD1 LEU A 222 " =    0.706
peak=    3.234 closest distance to " CA  ALA A 291 " =    0.882
peak=    3.232 closest distance to " OD1 ASP A 286 " =    1.778
peak=    3.232 closest distance to " O   HOH Z 402 " =    2.933
peak=    3.231 closest distance to " O   HOH Z 409 " =    3.942
peak=    3.227 closest distance to " CG  MET A 185 " =    1.161
peak=    3.227 closest distance to " CD1 LEU A  96 " =    0.762
peak=    3.226 closest distance to " O   HOH Z 171 " =    2.990
peak=    3.224 closest distance to " N   SER A 164 " =    0.982
peak=    3.223 closest distance to " O   HOH Z 158 " =    2.923
peak=    3.222 closest distance to " O   HOH Z  66 " =    2.139
peak=    3.218 closest distance to " NH2AARG A 275 " =    3.776
peak=    3.216 closest distance to " CG2 THR A  42 " =    0.822
peak=    3.215 closest distance to " CA  ALA A 299 " =    0.951
peak=    3.215 closest distance to " CA  SER A  87 " =    0.984
peak=    3.212 closest distance to " CG2 ILE A 120 " =    1.209
peak=    3.212 closest distance to " O   HOH Z 261 " =    2.076
peak=    3.212 closest distance to " CZ3 TRP A  85 " =    0.954
peak=    3.210 closest distance to " O   HOH Z 438 " =    2.342
peak=    3.205 closest distance to " O   HOH Z   1 " =    2.189
peak=    3.203 closest distance to " CG1BVAL A 121 " =    1.285
peak=    3.203 closest distance to " O   HOH Z  90 " =    3.441
peak=    3.202 closest distance to " O   HOH Z 250 " =    1.325
peak=    3.202 closest distance to " O   HOH Z 104 " =    3.013
peak=    3.201 closest distance to " CD1 LEU A 101 " =    1.200
peak=    3.199 closest distance to " O   HOH Z 334 " =    1.478
peak=    3.197 closest distance to " O   GLN A 278 " =    1.368
peak=    3.197 closest distance to " OG  SER A 206 " =    1.257
peak=    3.197 closest distance to " CB  ALA A 248 " =    1.356
peak=    3.196 closest distance to " O   HOH Z 273 " =    2.861
peak=    3.194 closest distance to " CA  ASP A 162 " =    1.172
peak=    3.190 closest distance to " O   HOH Z 380 " =    1.868
peak=    3.185 closest distance to " CB  SER A  28 " =    1.069
peak=    3.185 closest distance to " NE1 TRP A 274 " =    0.906
peak=    3.184 closest distance to " O   HOH Z 196 " =    1.670
peak=    3.184 closest distance to " O   HOH Z 358 " =    2.125
peak=    3.183 closest distance to " O   HOH Z 280 " =    2.694
peak=    3.181 closest distance to " O   HOH Z 419 " =    2.543
peak=    3.179 closest distance to " NH1 ARG A 138 " =    1.137
peak=    3.178 closest distance to " O   HOH Z  66 " =    1.576
peak=    3.178 closest distance to " CD1 ILE A  33 " =    1.472
peak=    3.175 closest distance to " CA  THR A 221 " =    1.563
peak=    3.172 closest distance to " CD2 TYR A 186 " =    1.033
peak=    3.172 closest distance to " CB  PHE A 204 " =    1.008
peak=    3.168 closest distance to " C   ILE A 106 " =    1.909
peak=    3.167 closest distance to " CA  CYS A 260 " =    1.618
peak=    3.166 closest distance to " CB  ALA A  34 " =    0.748
peak=    3.164 closest distance to " NH1BARG A 190 " =    2.039
peak=    3.161 closest distance to " OG  SER A  97 " =    2.638
peak=    3.161 closest distance to " OG ASER A 134 " =    1.466
peak=    3.161 closest distance to " CD  LYS A 119 " =    1.351
peak=    3.160 closest distance to " CA  VAL A 126 " =    0.907
peak=    3.157 closest distance to " O   HOH Z 109 " =    2.121
peak=    3.156 closest distance to " O   HOH Z 173 " =    2.444
peak=    3.156 closest distance to " CB  GLN A  58 " =    1.010
peak=    3.156 closest distance to " CA  THR A 264 " =    0.824
peak=    3.155 closest distance to " CB  SER A  62 " =    0.754
peak=    3.153 closest distance to " CB  ALA A 291 " =    1.329
peak=    3.147 closest distance to " CB  ALA A 256 " =    0.891
peak=    3.144 closest distance to " CB  LEU A 261 " =    1.091
peak=    3.139 closest distance to " O   HOH Z 374 " =    2.686
peak=    3.136 closest distance to " CB  ASN A 142 " =    1.223
peak=    3.135 closest distance to " NZ  LYS A  76 " =    1.663
peak=    3.127 closest distance to " CB  ALA A 242 " =    1.014
peak=    3.125 closest distance to " O   HOH Z   9 " =    2.398
peak=    3.122 closest distance to " O   HOH Z 248 " =    1.562
peak=    3.121 closest distance to " CG  LEU A 167 " =    1.120
peak=    3.121 closest distance to " CB  GLN A 278 " =    0.914
peak=    3.121 closest distance to " O   HOH Z 116 " =    1.763
peak=    3.121 closest distance to " CD2 HIS A  81 " =    1.127
peak=    3.119 closest distance to " CB  ASP A 140 " =    0.701
peak=    3.118 closest distance to " OD2 ASP A 298 " =    3.974
peak=    3.116 closest distance to " CG1 VAL A 296 " =    1.127
peak=    3.109 closest distance to " O   HOH Z 377 " =    1.251
peak=    3.104 closest distance to " CA  GLY A 267 " =    0.861
peak=    3.104 closest distance to " CA  GLY A 196 " =    1.156
peak=    3.101 closest distance to " OD1 ASN A  60 " =    1.743
peak=    3.096 closest distance to " O   HOH Z 162 " =    1.728
peak=    3.090 closest distance to " CB  ALA A  84 " =    0.839
peak=    3.090 closest distance to " CB  GLN A 194 " =    0.893
peak=    3.086 closest distance to " O   HOH Z 404 " =    2.207
peak=    3.082 closest distance to " CG  MET A 188 " =    0.888
peak=    3.074 closest distance to " O   HOH Z 147 " =    1.747
peak=    3.072 closest distance to " CB  ARG A 219 " =    1.632
peak=    3.067 closest distance to " CB  ALA A 137 " =    1.318
peak=    3.060 closest distance to " N   TYR A 247 " =    1.239
peak=    3.059 closest distance to " CB  ASN A 215 " =    1.098
peak=    3.056 closest distance to " CB  PHE A 283 " =    0.803
peak=    3.050 closest distance to " CA  LYS A 290 " =    1.225
peak=    3.005 closest distance to " CB  TRP A 179 " =    1.933

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 212         
Filter by distance & map next to the model:
   mapped sites are within: 0.743 - 5.490
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 211 from: 212
   mapped sites are within: 0.743 - 5.490

peak=   -4.760 closest distance to " CG2 VAL A 230 " =    0.835
peak=   -4.441 closest distance to " O   PRO A 163 " =    2.089
peak=   -4.426 closest distance to " CG2BVAL A  41 " =    2.717
peak=   -4.411 closest distance to " CD  ARG A 156 " =    2.052
peak=   -4.357 closest distance to " NH2 ARG A  66 " =    1.222
peak=   -4.322 closest distance to " O   HOH Z 155 " =    1.631
peak=   -4.297 closest distance to " O   HOH Z 266 " =    4.742
peak=   -4.250 closest distance to " O   HOH Z 166 " =    1.772
peak=   -4.246 closest distance to " CE2 TYR A  30 " =    2.746
peak=   -4.239 closest distance to " OXT GLY A 302 " =    2.834
peak=   -4.133 closest distance to " CG  ASP A 231 " =    0.861
peak=   -4.061 closest distance to " O   HOH Z 103 " =    1.921
peak=   -4.047 closest distance to " O   HOH Z 426 " =    1.729
peak=   -4.040 closest distance to " CG1 VAL A 250 " =    2.704
peak=   -4.033 closest distance to " O   HOH Z 377 " =    1.006
peak=   -4.011 closest distance to " O   HOH Z 165 " =    2.037
peak=   -3.961 closest distance to " O   HOH Z 290 " =    0.928
peak=   -3.933 closest distance to " SG  CYS A 254 " =    3.298
peak=   -3.901 closest distance to " O   HOH Z 351 " =    1.550
peak=   -3.897 closest distance to " N   ALA A 226 " =    2.045
peak=   -3.886 closest distance to " OG  SER A  97 " =    2.261
peak=   -3.877 closest distance to " CG  MET A  93 " =    2.543
peak=   -3.868 closest distance to " CD2 LEU A 300 " =    2.716
peak=   -3.868 closest distance to " CD1 PHE A  59 " =    1.897
peak=   -3.864 closest distance to " O   HOH Z 151 " =    1.181
peak=   -3.848 closest distance to " C   THR A 279 " =    1.154
peak=   -3.844 closest distance to " O   HOH Z 210 " =    0.743
peak=   -3.833 closest distance to " CA  GLY A 203 " =    2.236
peak=   -3.807 closest distance to " O   HOH Z 166 " =    2.593
peak=   -3.804 closest distance to " CG  ARG A 269 " =    2.307
peak=   -3.792 closest distance to " O   HOH Z 136 " =    2.385
peak=   -3.783 closest distance to " O   HOH Z  52 " =    2.078
peak=   -3.737 closest distance to " O   ALA A   1 " =    1.865
peak=   -3.732 closest distance to " CG1 VAL A 112 " =    2.465
peak=   -3.726 closest distance to " OG  SER A  26 " =    1.300
peak=   -3.705 closest distance to " CG  ARG A 219 " =    2.501
peak=   -3.701 closest distance to " CB  PHE A 208 " =    2.361
peak=   -3.695 closest distance to " O   HOH Z  71 " =    1.411
peak=   -3.695 closest distance to " O   HOH Z 252 " =    3.976
peak=   -3.693 closest distance to " C   HIS A 108 " =    1.175
peak=   -3.688 closest distance to " CH2 TRP A 179 " =    1.183
peak=   -3.662 closest distance to " OD1 ASN A  39 " =    2.227
peak=   -3.651 closest distance to " OG BSER A 210 " =    1.216
peak=   -3.636 closest distance to " O   HOH Z 407 " =    3.258
peak=   -3.636 closest distance to " CA  ASP A 298 " =    1.016
peak=   -3.632 closest distance to " OG ASER A 134 " =    1.216
peak=   -3.631 closest distance to " OD1 ASN A 148 " =    1.514
peak=   -3.629 closest distance to " CD  GLN A  58 " =    1.185
peak=   -3.626 closest distance to " CB  ALA A 248 " =    1.979
peak=   -3.623 closest distance to " O   HOH Z  19 " =    2.269
peak=   -3.623 closest distance to " O   PRO A 198 " =    1.296
peak=   -3.616 closest distance to " O   VAL A  67 " =    2.655
peak=   -3.614 closest distance to " O   HOH Z 283 " =    1.874
peak=   -3.608 closest distance to " N   THR A 235 " =    1.307
peak=   -3.608 closest distance to " C   ALA A 158 " =    1.234
peak=   -3.607 closest distance to " O   HOH Z 234 " =    4.239
peak=   -3.605 closest distance to " OG1 THR A  82 " =    1.378
peak=   -3.604 closest distance to " CG2 THR A 182 " =    2.365
peak=   -3.594 closest distance to " OG BSER A 134 " =    1.293
peak=   -3.593 closest distance to " CG  ASP A  50 " =    2.351
peak=   -3.579 closest distance to " O   HOH Z 120 " =    0.941
peak=   -3.571 closest distance to " ND2 ASN A  39 " =    1.206
peak=   -3.568 closest distance to " CB  ALA A 161 " =    2.610
peak=   -3.567 closest distance to " O   HOH Z   5 " =    1.610
peak=   -3.561 closest distance to " CA  SER A 276 " =    1.495
peak=   -3.533 closest distance to " CD2 LEU A 167 " =    1.645
peak=   -3.528 closest distance to " C   ASN A 187 " =    1.953
peak=   -3.526 closest distance to " CG  PRO A 243 " =    1.646
peak=   -3.512 closest distance to " O   TRP A  92 " =    1.968
peak=   -3.505 closest distance to " O   HOH Z 231 " =    2.171
peak=   -3.501 closest distance to " O   HOH Z 150 " =    1.658
peak=   -3.495 closest distance to " C   SER A 206 " =    1.517
peak=   -3.493 closest distance to " CE BMET A  47 " =    1.774
peak=   -3.490 closest distance to " O   SER A 271 " =    2.023
peak=   -3.475 closest distance to " O   HOH Z 292 " =    4.308
peak=   -3.471 closest distance to " C   ASN A 285 " =    2.331
peak=   -3.469 closest distance to " O   HOH Z  97 " =    1.130
peak=   -3.467 closest distance to " CD1 LEU A 228 " =    2.317
peak=   -3.465 closest distance to " NH2AARG A 275 " =    5.022
peak=   -3.465 closest distance to " CG2 VAL A 189 " =    2.000
peak=   -3.460 closest distance to " CD  ARG A 139 " =    1.580
peak=   -3.451 closest distance to " ND2 ASN A  60 " =    1.467
peak=   -3.447 closest distance to " ND2 ASN A  60 " =    1.602
peak=   -3.440 closest distance to " CB  ASP A 162 " =    2.671
peak=   -3.437 closest distance to " O   HOH Z  60 " =    2.239
peak=   -3.431 closest distance to " O   HOH Z 380 " =    4.691
peak=   -3.429 closest distance to " O   HOH Z 166 " =    2.285
peak=   -3.427 closest distance to " CE2 PHE A  38 " =    1.958
peak=   -3.418 closest distance to " O   HOH Z  39 " =    1.843
peak=   -3.416 closest distance to " O   HOH Z 423 " =    2.309
peak=   -3.416 closest distance to " O   HOH Z 275 " =    1.495
peak=   -3.412 closest distance to " OH  TYR A 169 " =    0.935
peak=   -3.409 closest distance to " CA  GLY A 133 " =    2.324
peak=   -3.406 closest distance to " O   ALA A 256 " =    1.557
peak=   -3.405 closest distance to " O   HOH Z  30 " =    1.120
peak=   -3.388 closest distance to " CG1 VAL A  78 " =    2.787
peak=   -3.383 closest distance to " N   THR A 220 " =    2.344
peak=   -3.383 closest distance to " CD1 ILE A 263 " =    2.296
peak=   -3.382 closest distance to " CA  VAL A 197 " =    0.988
peak=   -3.380 closest distance to " O   HOH Z 171 " =    2.368
peak=   -3.374 closest distance to " CG2 THR A   4 " =    1.870
peak=   -3.365 closest distance to " CZ  TYR A 169 " =    1.837
peak=   -3.362 closest distance to " ND2 ASN A 187 " =    1.755
peak=   -3.358 closest distance to " O   HOH Z 423 " =    1.127
peak=   -3.354 closest distance to " O   HOH Z 252 " =    1.499
peak=   -3.352 closest distance to " O   HOH Z   6 " =    2.056
peak=   -3.352 closest distance to " N   GLN A  58 " =    1.583
peak=   -3.351 closest distance to " CG1 VAL A 112 " =    2.586
peak=   -3.349 closest distance to " NE2 GLN A  88 " =    1.067
peak=   -3.349 closest distance to " NE2 GLN A 103 " =    1.752
peak=   -3.347 closest distance to " O   HOH Z 200 " =    1.337
peak=   -3.343 closest distance to " O   HOH Z 407 " =    1.457
peak=   -3.342 closest distance to " CD1 TYR A 247 " =    2.275
peak=   -3.337 closest distance to " CD1 LEU A 167 " =    2.189
peak=   -3.325 closest distance to " OD1 ASP A 298 " =    1.967
peak=   -3.322 closest distance to " O   HOH Z 385 " =    3.841
peak=   -3.320 closest distance to " O   HOH Z 174 " =    1.988
peak=   -3.320 closest distance to " NH2 ARG A  79 " =    1.928
peak=   -3.319 closest distance to " O   HOH Z 426 " =    2.322
peak=   -3.317 closest distance to " O   HOH Z 350 " =    1.616
peak=   -3.315 closest distance to " CG1 VAL A 296 " =    1.210
peak=   -3.311 closest distance to " C   LEU A 143 " =    1.062
peak=   -3.310 closest distance to " O   GLY A 196 " =    1.004
peak=   -3.309 closest distance to " ND2BASN A 224 " =    1.783
peak=   -3.307 closest distance to " N   THR A 157 " =    1.660
peak=   -3.298 closest distance to " O  BHOH Z 338 " =    1.565
peak=   -3.295 closest distance to " O   HOH Z 388 " =    1.858
peak=   -3.290 closest distance to " CD  ARG A 195 " =    4.987
peak=   -3.289 closest distance to " O   HOH Z 166 " =    1.380
peak=   -3.289 closest distance to " O   HOH Z  49 " =    0.968
peak=   -3.287 closest distance to " CA  PRO A 243 " =    2.781
peak=   -3.287 closest distance to " O   HOH Z 422 " =    1.598
peak=   -3.279 closest distance to " O   GLY A 118 " =    2.233
peak=   -3.279 closest distance to " ND2 ASN A  45 " =    1.089
peak=   -3.276 closest distance to " O   HOH Z 198 " =    1.492
peak=   -3.268 closest distance to " C   ILE A 239 " =    2.242
peak=   -3.268 closest distance to " O   TYR A  15 " =    1.702
peak=   -3.267 closest distance to " OG  SER A  62 " =    1.439
peak=   -3.264 closest distance to " O   HOH Z 139 " =    3.278
peak=   -3.261 closest distance to " CB  PRO A 243 " =    2.728
peak=   -3.260 closest distance to " NH1 ARG A 195 " =    2.621
peak=   -3.257 closest distance to " O   HOH Z  17 " =    1.244
peak=   -3.254 closest distance to " O   VAL A 125 " =    2.275
peak=   -3.251 closest distance to " O   HOH Z 221 " =    1.223
peak=   -3.251 closest distance to " O   VAL A 189 " =    2.533
peak=   -3.247 closest distance to " CD2 TYR A 293 " =    2.068
peak=   -3.244 closest distance to " CG  GLU A  53 " =    1.533
peak=   -3.242 closest distance to " O   HOH Z 208 " =    1.600
peak=   -3.242 closest distance to " CE3 TRP A 150 " =    2.232
peak=   -3.242 closest distance to " CG1 VAL A 265 " =    2.388
peak=   -3.242 closest distance to " CG  MET A 105 " =    0.822
peak=   -3.240 closest distance to " CD1 TRP A 179 " =    1.118
peak=   -3.237 closest distance to " O   ALA A 184 " =    1.795
peak=   -3.233 closest distance to " OD1 ASN A 187 " =    1.719
peak=   -3.233 closest distance to " O   HOH Z 227 " =    1.121
peak=   -3.232 closest distance to " O   PHE A 218 " =    1.496
peak=   -3.231 closest distance to " ND2 ASN A  69 " =    1.675
peak=   -3.222 closest distance to " OD2 ASP A 171 " =    2.291
peak=   -3.218 closest distance to " CD1 LEU A  25 " =    2.493
peak=   -3.214 closest distance to " O   ALA A 161 " =    1.914
peak=   -3.211 closest distance to " O   HOH Z  92 " =    1.574
peak=   -3.206 closest distance to " CD  PRO A 213 " =    2.196
peak=   -3.202 closest distance to " O   HOH Z 132 " =    1.376
peak=   -3.202 closest distance to " CD2 LEU A 237 " =    2.747
peak=   -3.201 closest distance to " CD2 PHE A  61 " =    2.014
peak=   -3.197 closest distance to " O   HOH Z 311 " =    3.694
peak=   -3.195 closest distance to " CG2 VAL A 112 " =    2.575
peak=   -3.192 closest distance to " O   HOH Z 285 " =    1.546
peak=   -3.190 closest distance to " O   CYS A 260 " =    0.855
peak=   -3.185 closest distance to " O   HOH Z  90 " =    1.574
peak=   -3.184 closest distance to " O   HOH Z  43 " =    1.805
peak=   -3.181 closest distance to " O   ASN A 187 " =    1.641
peak=   -3.173 closest distance to " CG2 THR A 251 " =    1.940
peak=   -3.171 closest distance to " CD  GLN A 223 " =    1.588
peak=   -3.169 closest distance to " O   HOH Z 151 " =    1.836
peak=   -3.169 closest distance to " N   LEU A 281 " =    1.875
peak=   -3.163 closest distance to " O   ALA A 100 " =    2.236
peak=   -3.162 closest distance to " O   VAL A 197 " =    1.354
peak=   -3.148 closest distance to " CD  GLN A  88 " =    0.822
peak=   -3.147 closest distance to " CB  ALA A 291 " =    2.358
peak=   -3.147 closest distance to " CB  ALA A  10 " =    2.138
peak=   -3.146 closest distance to " CB  ALA A 100 " =    1.808
peak=   -3.145 closest distance to " OG BSER A 134 " =    1.688
peak=   -3.144 closest distance to " CE3 TRP A 274 " =    2.395
peak=   -3.144 closest distance to " NH1 ARG A 195 " =    2.269
peak=   -3.140 closest distance to " NE1 TRP A 266 " =    2.247
peak=   -3.140 closest distance to " CG  GLU A 277 " =    1.107
peak=   -3.136 closest distance to " NH2BARG A 145 " =    2.534
peak=   -3.134 closest distance to " OE2 GLU A   2 " =    1.495
peak=   -3.130 closest distance to " O   HOH Z 360 " =    2.475
peak=   -3.129 closest distance to " O   HOH Z 262 " =    2.220
peak=   -3.128 closest distance to " O   HOH Z 184 " =    1.345
peak=   -3.126 closest distance to " CH2 TRP A 177 " =    2.001
peak=   -3.122 closest distance to " O   HOH Z 313 " =    1.248
peak=   -3.119 closest distance to " CB  ALA A 291 " =    2.266
peak=   -3.119 closest distance to " O   HOH Z 145 " =    1.869
peak=   -3.117 closest distance to " CB  CYS A 254 " =    2.341
peak=   -3.105 closest distance to " O   HOH Z 298 " =    2.850
peak=   -3.099 closest distance to " O   HOH Z 124 " =    1.650
peak=   -3.098 closest distance to " O   HOH Z  28 " =    2.039
peak=   -3.098 closest distance to " CA  ASN A 127 " =    0.973
peak=   -3.092 closest distance to " O   HOH Z  78 " =    1.703
peak=   -3.087 closest distance to " CE  MET A 105 " =    2.005
peak=   -3.086 closest distance to " O   HOH Z 222 " =    1.455
peak=   -3.077 closest distance to " CZ  ARG A  66 " =    1.332
peak=   -3.075 closest distance to " CB  SER A  62 " =    5.490
peak=   -3.074 closest distance to " O   HOH Z  94 " =    2.188
peak=   -3.073 closest distance to " OG  SER A  87 " =    1.683
peak=   -3.073 closest distance to " CG2 VAL A 296 " =    0.850
peak=   -3.035 closest distance to " CA  LEU A 143 " =    0.895
peak=   -3.015 closest distance to " O   HOH Z 185 " =    2.439

================= 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    :  0.4786 0.4675   6.282097e+00   6.265494e+00
   1_bss:  0.4707 0.4619   6.276140e+00   6.256863e+00
   1_xyz:  0.3936 0.4100   6.172692e+00   6.195686e+00
   1_adp:  0.3477 0.3898   6.092767e+00   6.165775e+00
   1_occ:  0.3473 0.3894   6.091804e+00   6.165598e+00
   2_bss:  0.3442 0.3835   6.091879e+00   6.163749e+00
   2_xyz:  0.2798 0.3360   5.931995e+00   6.064724e+00
   2_adp:  0.2651 0.3245   5.899383e+00   6.038786e+00
   2_occ:  0.2649 0.3244   5.899015e+00   6.038835e+00
   3_bss:  0.2641 0.3241   5.900351e+00   6.039012e+00
   3_xyz:  0.1890 0.2385   5.587148e+00   5.768938e+00
   3_adp:  0.1677 0.2144   5.482645e+00   5.677638e+00
   3_occ:  0.1675 0.2145   5.482087e+00   5.677754e+00
   4_bss:  0.1667 0.2130   5.480118e+00   5.674236e+00
   4_xyz:  0.1403 0.1814   5.321859e+00   5.524563e+00
   4_adp:  0.1338 0.1760   5.287505e+00   5.499086e+00
   4_occ:  0.1337 0.1758   5.287136e+00   5.498979e+00
   5_bss:  0.1341 0.1763   5.289549e+00   5.501103e+00
   5_xyz:  0.1218 0.1663   5.213969e+00   5.443441e+00
   5_adp:  0.1195 0.1662   5.203370e+00   5.439952e+00
   5_occ:  0.1195 0.1663   5.203314e+00   5.440152e+00
   5_bss:  0.1194 0.1662   5.203313e+00   5.440151e+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:  0.321   4.755   6.719  12.093   7.680   0.000   0.000   0.000
   1_xyz:  0.321   4.755   6.719  12.093   7.680   0.000   0.000   0.000
   1_adp:  0.321   4.755   6.719  12.093   7.680   0.000   0.000   0.000
   1_occ:  0.321   4.755   6.719  12.093   7.680   0.000   0.000   0.000
   2_bss:  0.302  33.120   3.110   7.629   4.537   0.000   0.000   0.000
   2_xyz:  0.302  33.120   3.110   7.629   4.537   0.000   0.000   0.000
   2_adp:  0.302  33.120   3.110   7.629   4.537   0.000   0.000   0.000
   2_occ:  0.302  33.120   3.110   7.629   4.537   0.000   0.000   0.000
   3_bss:  0.300  46.846   1.886   5.075   2.940   0.000   0.000   0.000
   3_xyz:  0.300  46.846   1.886   5.075   2.940   0.000   0.000   0.000
   3_adp:  0.300  46.846   1.886   5.075   2.940   0.000   0.000   0.000
   3_occ:  0.300  46.846   1.886   5.075   2.940   0.000   0.000   0.000
   4_bss:  0.314  46.846   1.239   3.111   2.324   0.000   0.000   0.000
   4_xyz:  0.314  46.846   1.239   3.111   2.324   0.000   0.000   0.000
   4_adp:  0.314  46.846   1.239   3.111   2.324   0.000   0.000   0.000
   4_occ:  0.314  46.846   1.239   3.111   2.324   0.000   0.000   0.000
   5_bss:  0.323  53.108   1.050   2.428   2.218   0.000   0.000   0.000
   5_xyz:  0.323  53.108   1.050   2.428   2.218   0.000   0.000   0.000
   5_adp:  0.323  53.108   1.050   2.428   2.218   0.000   0.000   0.000
   5_occ:  0.323  53.108   1.050   2.428   2.218   0.000   0.000   0.000
   5_bss:  0.324  55.121  -0.747   0.385   0.362   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  56.668 0.4368  0.5011    67549.153
   1_bss:  56.969 0.4308  0.6321    65498.055
   1_xyz:  48.006 0.5436  0.7857    49663.501
   1_adp:  43.268 0.6031  0.9172    43309.084
   1_occ:  43.230 0.6035  0.9169    43184.917
   2_bss:  42.765 0.6093  0.8161    42621.880
   2_xyz:  36.294 0.6859  0.9113    31586.069
   2_adp:  34.700 0.7049  0.9271    29468.652
   2_occ:  34.693 0.7049  0.9269    29476.958
   3_bss:  34.589 0.7063  0.8730    29469.139
   3_xyz:  23.741 0.8239  0.9788    14564.933
   3_adp:  20.841 0.8535  0.9945    11900.090
   3_occ:  20.833 0.8536  0.9947    11909.877
   4_bss:  20.699 0.8549  0.9593    11770.141
   4_xyz:  16.967 0.8897  0.9772     8353.423
   4_adp:  16.348 0.8955  0.9768     7982.031
   4_occ:  16.342 0.8956  0.9768     7983.815
   5_bss:  16.371 0.8954  0.9658     8050.109
   5_xyz:  15.159 0.9057  0.9704     7165.610
   5_adp:  15.050 0.9067  0.9650     7111.385
   5_occ:  15.052 0.9068  0.9648     7115.873
   5_bss:  15.049 0.9068  0.9690     7116.014
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.3927e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.3927e+01
   1_xyz:   1.709  0.013  0.108 18.073  0.007  4.123   1.4377e-01
   1_adp:   1.709  0.013  0.108 18.073  0.007  4.123   1.4377e-01
   1_occ:   1.709  0.013  0.108 18.073  0.007  4.123   1.4377e-01
   2_bss:   1.709  0.013  0.108 18.073  0.007  4.123   1.4377e-01
   2_xyz:   1.187  0.008  0.081 16.190  0.005  4.126   7.9745e-02
   2_adp:   1.187  0.008  0.081 16.190  0.005  4.126   7.9745e-02
   2_occ:   1.187  0.008  0.081 16.190  0.005  4.126   7.9745e-02
   3_bss:   1.187  0.008  0.081 16.190  0.005  4.126   7.9745e-02
   3_xyz:   1.265  0.010  0.091 15.768  0.005  4.121   9.5351e-02
   3_adp:   1.265  0.010  0.091 15.768  0.005  4.121   9.5351e-02
   3_occ:   1.265  0.010  0.091 15.768  0.005  4.121   9.5351e-02
   4_bss:   1.265  0.010  0.091 15.768  0.005  4.121   9.5351e-02
   4_xyz:   0.974  0.007  0.074 15.297  0.003  4.113   6.1201e-02
   4_adp:   0.974  0.007  0.074 15.297  0.003  4.113   6.1201e-02
   4_occ:   0.974  0.007  0.074 15.297  0.003  4.113   6.1201e-02
   5_bss:   0.974  0.007  0.074 15.297  0.003  4.113   6.1201e-02
   5_xyz:   1.077  0.007  0.083 15.410  0.003  4.119   6.5989e-02
   5_adp:   1.077  0.007  0.083 15.410  0.003  4.119   6.5989e-02
   5_occ:   1.077  0.007  0.083 15.410  0.003  4.119   6.5989e-02
   5_bss:   1.077  0.007  0.083 15.410  0.003  4.119   6.5989e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.094   6.9907e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.094   6.9907e+00
   1_xyz:  15.286  0.162  0.518 89.313  0.050  2.243   1.0300e-01
   1_adp:  15.286  0.162  0.518 89.313  0.050  2.243   1.0300e-01
   1_occ:  15.286  0.162  0.518 89.313  0.050  2.243   1.0300e-01
   2_bss:  15.286  0.162  0.518 89.313  0.050  2.243   1.0300e-01
   2_xyz:   8.721  0.089  0.270 83.854  0.036  2.063   6.0923e-02
   2_adp:   8.721  0.089  0.270 83.854  0.036  2.063   6.0923e-02
   2_occ:   8.721  0.089  0.270 83.854  0.036  2.063   6.0923e-02
   3_bss:   8.721  0.089  0.270 83.854  0.036  2.063   6.0923e-02
   3_xyz:   9.163  0.062  0.308 86.379  0.033  2.187   1.9852e-01
   3_adp:   9.163  0.062  0.308 86.379  0.033  2.187   1.9852e-01
   3_occ:   9.163  0.062  0.308 86.379  0.033  2.187   1.9852e-01
   4_bss:   9.163  0.062  0.308 86.379  0.033  2.187   1.9852e-01
   4_xyz:   6.911  0.046  0.403 82.378  0.032  2.303   9.6923e-02
   4_adp:   6.911  0.046  0.403 82.378  0.032  2.303   9.6923e-02
   4_occ:   6.911  0.046  0.403 82.378  0.032  2.303   9.6923e-02
   5_bss:   6.911  0.046  0.403 82.378  0.032  2.303   9.6923e-02
   5_xyz:   7.641  0.043  0.548 83.391  0.027  2.291   3.7792e-02
   5_adp:   7.641  0.043  0.548 83.391  0.027  2.291   3.7792e-02
   5_occ:   7.641  0.043  0.548 83.391  0.027  2.291   3.7792e-02
   5_bss:   7.641  0.043  0.548 83.391  0.027  2.291   3.7792e-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:  91.27   0.00  13.45  76.68   0.00  11.09  91.27   0.00  26.26
   1_occ:  91.27   0.00  13.45  76.68   0.00  11.09  91.27   0.00  26.26
   2_bss:  91.27   0.00  13.45  76.68   0.00  11.09  91.27   0.00  26.26
   2_xyz:  91.27   0.00  13.45  76.68   0.00  11.09  91.27   0.00  26.26
   2_adp:  86.28   0.00  13.20  74.82   0.00  10.26  86.28   0.00  29.20
   2_occ:  86.28   0.00  13.20  74.82   0.00  10.26  86.28   0.00  29.20
   3_bss:  86.28   0.00  13.20  74.82   0.00  10.26  86.28   0.00  29.20
   3_xyz:  86.28   0.00  13.20  74.82   0.00  10.26  86.28   0.00  29.20
   3_adp:  81.19   0.00  13.26  78.35   0.00   9.37  81.19   1.71  34.49
   3_occ:  81.19   0.00  13.26  78.35   0.00   9.37  81.19   1.71  34.49
   4_bss:  81.19   0.00  13.26  78.35   0.00   9.37  81.19   1.71  34.49
   4_xyz:  81.19   0.00  13.26  78.35   0.00   9.37  81.19   1.71  34.49
   4_adp:  82.69   0.00  13.52  82.69   0.00   9.23  79.62   2.04  36.90
   4_occ:  82.69   0.00  13.52  82.69   0.00   9.23  79.62   2.04  36.90
   5_bss:  82.69   0.00  13.52  82.69   0.00   9.23  79.62   2.04  36.90
   5_xyz:  82.69   0.00  13.52  82.69   0.00   9.23  79.62   2.04  36.90
   5_adp:  87.20   0.00  13.54  87.20   0.00   9.10  78.48   1.50  37.74
   5_occ:  87.20   0.00  13.54  87.20   0.00   9.10  78.48   1.50  37.74
   5_bss:  89.21   2.01  15.56  89.21   2.01  11.11  80.49   3.51  39.75
------------------------------------------------------------------------
 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:    1.124    0.014    0.412
   1_adp:    1.124    0.014    0.412
   1_occ:    1.124    0.014    0.412
   2_bss:    1.124    0.014    0.412
   2_xyz:    1.699    0.027    0.550
   2_adp:    1.699    0.027    0.550
   2_occ:    1.699    0.027    0.550
   3_bss:    1.699    0.027    0.550
   3_xyz:    1.630    0.049    0.701
   3_adp:    1.630    0.049    0.701
   3_occ:    1.630    0.049    0.701
   4_bss:    1.630    0.049    0.701
   4_xyz:    1.780    0.073    0.744
   4_adp:    1.780    0.073    0.744
   4_occ:    1.780    0.073    0.744
   5_bss:    1.780    0.073    0.744
   5_xyz:    1.867    0.072    0.780
   5_adp:    1.867    0.072    0.780
   5_occ:    1.867    0.072    0.780
   5_bss:    1.867    0.072    0.780
------------------------------------------------------------------------

CPU time actual refinement: 335.87


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/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_707/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_707/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 335.71 
  Macro-tasks:
    bulk solvent and scale       = 41.06  
    individual site refinement   = 133.70 
    weights calculation          = 32.44  
    collect and process          = 6.48   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 213.80 
  Micro-tasks:
    mask                            = 2.43   
    f_calc                          = 104.59 
    alpha_beta                      = 8.30   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 113.12 
    fmodel                         = 7.52   
    r_factors                      = 0.30   
    phase_errors                   = 10.44  
    foms                           = 0.22   
    TOTAL for micro-tasks          = 248.08 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.782 micro seconds
Total CPU time: 5.82 minutes
from_scatterers_fft:    641 calls, 104.18 s
gradients_fft:          585 calls, 100.36 s

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

# Date 2008-01-16 Time 02:14:00 PST -0800 (1200478440.23 s)
Start R-work = 0.4786, R-free = 0.4675 (no bulk solvent and anisotropic scale)
Final R-work = 0.1357, R-free = 0.1815 (no bulk solvent and anisotropic scale)

Start R-work = 0.4707, R-free = 0.4619
Final R-work = 0.1194, R-free = 0.1662